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  • From: ghada ameereh <ghaddosh@yahoo.com>
  • To: mailing list for abinit <forum@abinit.org>
  • Subject: [abinit-forum] optimization error
  • Date: Tue, 29 Jul 2008 02:46:07 -0700 (PDT)
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Dear abinitor;
im making calculation to get electronic properties for NiSi ..now i do the
optimization for this compound.but i get an error in "log file ",please see
it "attached".what you advise me to do.


ghada


# Crystalline NiSi :orthorombic



iprcel 45
ionmov 3
ntime 1000
dilatmx 1.1
ecutsm 0.5
optcell 2
#Definition of the k-point grids
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5

nband 40

ngkpt 8 8 8





#Definition of the unit cell
acell 9.739648494 6.317354466 10.563569089
rprim 1 0 0
0 1 0
0 0 1
#Definition of the atom types
ixc 1
ntypat 2
znucl 28 14


#Definition of the atoms
natom 8
typat 1 1 1 1 2 2 2 2
xred 0.006 0.25 0.186
-0.006 0.75 -0.186
0.494 0.75 0.686
0.506 0.25 0.314
0.170 0.25 0.580
-0.170 0.75 -0.580
0.33 0.75 1.08
0.670 0.25 -0.08
#Definition of the planewave basis set
ecut 60.0
#Definition of the SCF procedure
nstep 1000
toldfe 1.0d-6
diemac 12

../NiSiopt.in
NiSioptx.out
NiSioptxi
NiSioptxo
NiSioptx
../../Psps_for_tests/28ni.pspnc
../../Psps_for_tests/14si.pspnc


Version 4.3.4 of ABINIT
(sequential version, prepared for a P6/Linux computer)

Copyright (C) 1998-2003 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Mon 28 Jul 2008.

- input file -> ../NiSiopt.in
- output file -> NiSioptx.outA
- root for input files -> NiSioptxi
- root for output files -> NiSioptxo


Symmetries : space group Pn m a (# 62); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 40 mffmem =
1
P mgfft = 90 mkmem = 64 mpssoang= 3 mpw =
19241
mqgrid = 1201 natom = 8 nfft = 360000 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 2501 ntypat = 2 occopt =
1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 48 nbnd_in_blk= 6 nfft = 64800 npw =
137
================================================================================
P This job should need less than 850.293 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 751.604 Mbytes ; DEN or POT disk file : 2.749 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 9.7396484940E+00 6.3173544660E+00 1.0563569089E+01 Bohr
amu 5.86900000E+01 2.80855000E+01
diemac 1.20000000E+01
dilatmx 1.10000000E+00
ecut 6.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 3
iprcel 45
kpt 6.25000000E-02 6.25000000E-02 6.25000000E-02
1.87500000E-01 6.25000000E-02 6.25000000E-02
3.12500000E-01 6.25000000E-02 6.25000000E-02
4.37500000E-01 6.25000000E-02 6.25000000E-02
6.25000000E-02 1.87500000E-01 6.25000000E-02
1.87500000E-01 1.87500000E-01 6.25000000E-02
3.12500000E-01 1.87500000E-01 6.25000000E-02
4.37500000E-01 1.87500000E-01 6.25000000E-02
6.25000000E-02 3.12500000E-01 6.25000000E-02
1.87500000E-01 3.12500000E-01 6.25000000E-02
3.12500000E-01 3.12500000E-01 6.25000000E-02
4.37500000E-01 3.12500000E-01 6.25000000E-02
6.25000000E-02 4.37500000E-01 6.25000000E-02
1.87500000E-01 4.37500000E-01 6.25000000E-02
3.12500000E-01 4.37500000E-01 6.25000000E-02
4.37500000E-01 4.37500000E-01 6.25000000E-02
6.25000000E-02 6.25000000E-02 1.87500000E-01
1.87500000E-01 6.25000000E-02 1.87500000E-01
3.12500000E-01 6.25000000E-02 1.87500000E-01
4.37500000E-01 6.25000000E-02 1.87500000E-01
6.25000000E-02 1.87500000E-01 1.87500000E-01
1.87500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 1.87500000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 1.87500000E-01
6.25000000E-02 3.12500000E-01 1.87500000E-01
1.87500000E-01 3.12500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 1.87500000E-01
6.25000000E-02 4.37500000E-01 1.87500000E-01
1.87500000E-01 4.37500000E-01 1.87500000E-01
3.12500000E-01 4.37500000E-01 1.87500000E-01
4.37500000E-01 4.37500000E-01 1.87500000E-01
6.25000000E-02 6.25000000E-02 3.12500000E-01
1.87500000E-01 6.25000000E-02 3.12500000E-01
3.12500000E-01 6.25000000E-02 3.12500000E-01
4.37500000E-01 6.25000000E-02 3.12500000E-01
6.25000000E-02 1.87500000E-01 3.12500000E-01
1.87500000E-01 1.87500000E-01 3.12500000E-01
3.12500000E-01 1.87500000E-01 3.12500000E-01
4.37500000E-01 1.87500000E-01 3.12500000E-01
6.25000000E-02 3.12500000E-01 3.12500000E-01
1.87500000E-01 3.12500000E-01 3.12500000E-01
3.12500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 3.12500000E-01 3.12500000E-01
6.25000000E-02 4.37500000E-01 3.12500000E-01
1.87500000E-01 4.37500000E-01 3.12500000E-01
3.12500000E-01 4.37500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 3.12500000E-01
6.25000000E-02 6.25000000E-02 4.37500000E-01
1.87500000E-01 6.25000000E-02 4.37500000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 5.05388357E+01
kptopt 1
kptrlatt 8 0 0 0 8 0 0 0 8
P mkmem 64
natom 8
nband 40
ngfft 80 50 90
nkpt 64
nstep 1000
nsym 8
ntime 1000
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optcell 2
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 62
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000
toldfe 1.00000000E-06 Hartree
typat 1 1 1 1 2 2 2 2
wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
xangst 3.0923999999E-02 8.3575000004E-01 1.0397400000E+00
-3.0923999999E-02 2.5072500001E+00 -1.0397400000E+00
2.5460759999E+00 2.5072500001E+00 3.8347400001E+00
2.6079239999E+00 8.3575000004E-01 1.7552600001E+00
8.7617999998E-01 8.3575000004E-01 3.2422000001E+00
-8.7617999998E-01 2.5072500001E+00 -3.2422000001E+00
1.7008200000E+00 2.5072500001E+00 6.0372000002E+00
3.4531799999E+00 8.3575000004E-01 -4.4720000002E-01
xcart 5.8437890964E-02 1.5793386165E+00 1.9648238506E+00
-5.8437890964E-02 4.7380158495E+00 -1.9648238506E+00
4.8113863560E+00 4.7380158495E+00 7.2466083951E+00
4.9282621380E+00 1.5793386165E+00 3.3169606939E+00
1.6557402440E+00 1.5793386165E+00 6.1268700716E+00
-1.6557402440E+00 4.7380158495E+00 -6.1268700716E+00
3.2140840030E+00 4.7380158495E+00 1.1408654616E+01
6.5255644910E+00 1.5793386165E+00 -8.4508552712E-01
xred 6.0000000000E-03 2.5000000000E-01 1.8600000000E-01
-6.0000000000E-03 7.5000000000E-01 -1.8600000000E-01
4.9400000000E-01 7.5000000000E-01 6.8600000000E-01
5.0600000000E-01 2.5000000000E-01 3.1400000000E-01
1.7000000000E-01 2.5000000000E-01 5.8000000000E-01
-1.7000000000E-01 7.5000000000E-01 -5.8000000000E-01
3.3000000000E-01 7.5000000000E-01 1.0800000000E+00
6.7000000000E-01 2.5000000000E-01 -8.0000000000E-02
znucl 28.00000 14.00000

================================================================================

chkinp: Checking input parameters for consistency.

================================================================================
== DATASET 1
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 9.7396485 0.0000000 0.0000000 G(1)= 0.1026731 0.0000000
0.0000000
R(2)= 0.0000000 6.3173545 0.0000000 G(2)= 0.0000000 0.1582941
0.0000000
R(3)= 0.0000000 0.0000000 10.5635691 G(3)= 0.0000000 0.0000000
0.0946650
Unit cell volume ucvol= 6.4996386E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 50 90
ecut(hartree)= 72.600 => boxcut(ratio)= 2.06349

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps_for_tests/28ni.pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/28ni.pspnc
Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
28.00000 10.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.28166113122492 4.34983513722262 7.99170458696768
rchrg,fchrg,qchrg
pspatm: epsatm= 55.54189636
--- l ekb(1:nproj) -->
1 0.797683
2 -7.688688
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is ../../Psps_for_tests/14si.pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/14si.pspnc
Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.80626423934776 0.22824404341771 1.17378968127746
rchrg,fchrg,qchrg
pspatm: epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed

1.27625716E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 40 bands with npw= 19216 for ikpt= 1
P newkpt: treating 40 bands with npw= 19208 for ikpt= 2
P newkpt: treating 40 bands with npw= 19190 for ikpt= 3
P newkpt: treating 40 bands with npw= 19203 for ikpt= 4
P newkpt: treating 40 bands with npw= 19208 for ikpt= 5
P newkpt: treating 40 bands with npw= 19181 for ikpt= 6
P newkpt: treating 40 bands with npw= 19189 for ikpt= 7
P newkpt: treating 40 bands with npw= 19204 for ikpt= 8
P newkpt: treating 40 bands with npw= 19221 for ikpt= 9
P newkpt: treating 40 bands with npw= 19208 for ikpt= 10
P newkpt: treating 40 bands with npw= 19206 for ikpt= 11
P newkpt: treating 40 bands with npw= 19199 for ikpt= 12
P newkpt: treating 40 bands with npw= 19241 for ikpt= 13
P newkpt: treating 40 bands with npw= 19226 for ikpt= 14
P newkpt: treating 40 bands with npw= 19199 for ikpt= 15
P newkpt: treating 40 bands with npw= 19196 for ikpt= 16
P newkpt: treating 40 bands with npw= 19204 for ikpt= 17
P newkpt: treating 40 bands with npw= 19199 for ikpt= 18
P newkpt: treating 40 bands with npw= 19187 for ikpt= 19
P newkpt: treating 40 bands with npw= 19194 for ikpt= 20
P newkpt: treating 40 bands with npw= 19194 for ikpt= 21
P newkpt: treating 40 bands with npw= 19192 for ikpt= 22
P newkpt: treating 40 bands with npw= 19199 for ikpt= 23
P newkpt: treating 40 bands with npw= 19200 for ikpt= 24
P newkpt: treating 40 bands with npw= 19202 for ikpt= 25
P newkpt: treating 40 bands with npw= 19197 for ikpt= 26
P newkpt: treating 40 bands with npw= 19206 for ikpt= 27
P newkpt: treating 40 bands with npw= 19227 for ikpt= 28
P newkpt: treating 40 bands with npw= 19240 for ikpt= 29
P newkpt: treating 40 bands with npw= 19210 for ikpt= 30
P newkpt: treating 40 bands with npw= 19195 for ikpt= 31
P newkpt: treating 40 bands with npw= 19208 for ikpt= 32
P newkpt: treating 40 bands with npw= 19187 for ikpt= 33
P newkpt: treating 40 bands with npw= 19178 for ikpt= 34
P newkpt: treating 40 bands with npw= 19176 for ikpt= 35
P newkpt: treating 40 bands with npw= 19177 for ikpt= 36
P newkpt: treating 40 bands with npw= 19207 for ikpt= 37
P newkpt: treating 40 bands with npw= 19202 for ikpt= 38
P newkpt: treating 40 bands with npw= 19203 for ikpt= 39
P newkpt: treating 40 bands with npw= 19186 for ikpt= 40
P newkpt: treating 40 bands with npw= 19192 for ikpt= 41
P newkpt: treating 40 bands with npw= 19211 for ikpt= 42
P newkpt: treating 40 bands with npw= 19208 for ikpt= 43
P newkpt: treating 40 bands with npw= 19206 for ikpt= 44
P newkpt: treating 40 bands with npw= 19216 for ikpt= 45
P newkpt: treating 40 bands with npw= 19221 for ikpt= 46
P newkpt: treating 40 bands with npw= 19212 for ikpt= 47
P newkpt: treating 40 bands with npw= 19232 for ikpt= 48
P newkpt: treating 40 bands with npw= 19193 for ikpt= 49
P newkpt: treating 40 bands with npw= 19181 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

setup2: Arith. and geom. avg. npw (full set) are 19203.906 19203.900

================================================================================

BROYDEN STEP NUMBER 0
------------------------------------------------------

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -177.06552992606 -1.771E+02 3.656E-01 9.457E+04 3.673E-01
3.673E-01
ETOT 2 -173.54910777918 3.516E+00 2.600E-02 1.174E+05 5.119E-01
2.566E-01
ETOT 3 -183.41667686992 -9.868E+00 5.712E-02 2.349E+04 3.426E-01
1.353E-01
ETOT 4 -179.01662934957 4.400E+00 4.518E-02 6.542E+04 2.620E-01
1.607E-01
ETOT 5 -185.83138536548 -6.815E+00 1.627E-02 1.486E+03 1.644E-01
7.230E-03
ETOT 6 -185.97169414364 -1.403E-01 5.228E-03 1.907E+02 1.181E-02
1.235E-02
ETOT 7 -185.90629440907 6.540E-02 1.611E-03 9.893E+02 5.529E-02
6.765E-02
ETOT 8 -185.91197330293 -5.679E-03 1.569E-03 8.098E+02 1.903E-02
4.862E-02
ETOT 9 -185.67706180987 2.349E-01 1.971E-03 2.760E+03 1.233E-01
7.470E-02
ETOT 10 -185.98874614745 -3.117E-01 1.007E-03 5.332E+00 8.319E-02
1.017E-02
ETOT 11 -185.98884473347 -9.859E-05 3.107E-04 2.814E+00 4.437E-03
1.006E-02
ETOT 12 -185.98908803597 -2.433E-04 1.659E-04 3.883E-01 2.461E-03
1.123E-02
ETOT 13 -185.98913034671 -4.231E-05 1.376E-04 4.140E-02 8.939E-04
1.091E-02
ETOT 14 -185.98912192890 8.418E-06 4.320E-05 9.570E-02 5.269E-04
1.070E-02
ETOT 15 -185.98913237648 -1.045E-05 6.727E-05 2.121E-04 3.738E-04
1.088E-02
ETOT 16 -185.98913228691 8.957E-08 1.963E-05 1.993E-03 3.015E-05
1.089E-02
ETOT 17 -185.98913231955 -3.264E-08 3.056E-05 1.499E-03 2.603E-05
1.087E-02

At SCF step 17, etot is converged :
for the second time, diff in etot= 3.264E-08 < toldfe= 1.000E-06

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50423449E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.38355802E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.61701232E-04 sigma(2 1)= 0.00000000E+00

Unit cell characteristics :
acell= 9.7396484940E+00 6.3173544660E+00 1.0563569089E+01
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 6.4996385558E+02 Bohr^3
lengths= 9.7396484940E+00 6.3173544660E+00 1.0563569089E+01 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
5.84378909640000E-02 1.57933861650000E+00 1.96482385055400E+00
-5.84378909640000E-02 4.73801584950000E+00 -1.96482385055400E+00
4.81138635603600E+00 4.73801584950000E+00 7.24660839505400E+00
4.92826213796400E+00 1.57933861650000E+00 3.31696069394600E+00
1.65574024398000E+00 1.57933861650000E+00 6.12687007162000E+00
-1.65574024398000E+00 4.73801584950000E+00 -6.12687007162000E+00
3.21408400302000E+00 4.73801584950000E+00 1.14086546161200E+01
6.52556449098000E+00 1.57933861650000E+00 -8.45085527120000E-01
Cartesian forces (hart/bohr); max,rms= 1.08728E-02 4.91269E-03 (free atoms)
3.25465388530097E-03 0.00000000000000E+00 -3.02162797344147E-03
-3.25465388530097E-03 0.00000000000000E+00 3.02162797344147E-03
-3.25465388530097E-03 0.00000000000000E+00 -3.02162797344147E-03
3.25465388530097E-03 0.00000000000000E+00 3.02162797344147E-03
1.08728208471847E-02 0.00000000000000E+00 2.62030227780917E-03
-1.08728208471847E-02 0.00000000000000E+00 -2.62030227780917E-03
-1.08728208471847E-02 0.00000000000000E+00 2.62030227780917E-03
1.08728208471847E-02 0.00000000000000E+00 -2.62030227780917E-03

At the end of Broyden step 0, total energy= -1.85989132319554E+02 Ha.


BROYDEN STEP NUMBER 1
------------------------------------------------------

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ABINIT

Give name for formatted input file:
../NiSiopt.in
Give name for formatted output file:
NiSioptx.out
Give root name for generic input files:
NiSioptxi
Give root name for generic output files:
NiSioptxo
Give root name for generic temporary files:
NiSioptx

isfile : WARNING -
Finds that output file NiSioptx.out
already exists.
new name assigned:NiSioptx.outA


Version 4.3.4 of ABINIT
(sequential version, prepared for a P6/Linux computer)

Copyright (C) 1998-2003 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Mon 28 Jul 2008.

- input file -> ../NiSiopt.in
- output file -> NiSioptx.outA
- root for input files -> NiSioptxi
- root for output files -> NiSioptxo

instrng : 52 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../Psps_for_tests/28ni.pspnc
read the values zionpsp= 10.0 , pspcod= 1 , lmax= 2

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../../Psps_for_tests/14si.pspnc
read the values zionpsp= 4.0 , pspcod= 1 , lmax= 2

iofn2 : deduce mpsang = 3, n1xccc =2501.

invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2_1-axis
symplanes : the symmetry operation no. 4 is a mirror plane
symaxes : the symmetry operation no. 5 is a 2_1-axis
symplanes : the symmetry operation no. 6 is an a,b, or c plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is an n plane
symspgr : spgroup= 62 Pn m a (=D2h^16)
getkgrid : length of smallest supercell vector (bohr)= 5.053884E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.

Symmetries : space group Pn m a (# 62); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 5.053884E+01
Simple Lattice Grid
symkpt : found identity, with number 1

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 7.260000E+01 best grid ngfft= 80 50 90
max ecut= 7.728216E+01
getng: value of mgfft= 90 and nfft= 360000
getng: values of ngfft(4),ngfft(5),ngfft(6) 81 51 90
getmpw: optimal value of mpw= 19241
For input ecut= 2.179184E+01 best grid ngfft= 45 30 48
max ecut= 2.517842E+01
getng: value of mgfft= 48 and nfft= 64800
getng: values of ngfft(4),ngfft(5),ngfft(6) 45 31 48
getmpw: optimal value of mpw= 137

iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 40 mffmem =
1
P mgfft = 90 mkmem = 64 mpssoang= 3 mpw =
19241
mqgrid = 1201 natom = 8 nfft = 360000 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 2501 ntypat = 2 occopt =
1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 48 nbnd_in_blk= 6 nfft = 64800 npw =
137
================================================================================
P This job should need less than 850.293 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 751.604 Mbytes ; DEN or POT disk file : 2.749 Mbytes.
================================================================================

Biggest array : cg(disk), with 751.6036 MBytes.
memana : allocated an array of 751.604 Mbytes, for testing purposes.
memana : allocated 850.293 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 9.7396484940E+00 6.3173544660E+00 1.0563569089E+01 Bohr
amu 5.86900000E+01 2.80855000E+01
diemac 1.20000000E+01
dilatmx 1.10000000E+00
ecut 6.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 3
iprcel 45
kpt 6.25000000E-02 6.25000000E-02 6.25000000E-02
1.87500000E-01 6.25000000E-02 6.25000000E-02
3.12500000E-01 6.25000000E-02 6.25000000E-02
4.37500000E-01 6.25000000E-02 6.25000000E-02
6.25000000E-02 1.87500000E-01 6.25000000E-02
1.87500000E-01 1.87500000E-01 6.25000000E-02
3.12500000E-01 1.87500000E-01 6.25000000E-02
4.37500000E-01 1.87500000E-01 6.25000000E-02
6.25000000E-02 3.12500000E-01 6.25000000E-02
1.87500000E-01 3.12500000E-01 6.25000000E-02
3.12500000E-01 3.12500000E-01 6.25000000E-02
4.37500000E-01 3.12500000E-01 6.25000000E-02
6.25000000E-02 4.37500000E-01 6.25000000E-02
1.87500000E-01 4.37500000E-01 6.25000000E-02
3.12500000E-01 4.37500000E-01 6.25000000E-02
4.37500000E-01 4.37500000E-01 6.25000000E-02
6.25000000E-02 6.25000000E-02 1.87500000E-01
1.87500000E-01 6.25000000E-02 1.87500000E-01
3.12500000E-01 6.25000000E-02 1.87500000E-01
4.37500000E-01 6.25000000E-02 1.87500000E-01
6.25000000E-02 1.87500000E-01 1.87500000E-01
1.87500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 1.87500000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 1.87500000E-01
6.25000000E-02 3.12500000E-01 1.87500000E-01
1.87500000E-01 3.12500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 1.87500000E-01
6.25000000E-02 4.37500000E-01 1.87500000E-01
1.87500000E-01 4.37500000E-01 1.87500000E-01
3.12500000E-01 4.37500000E-01 1.87500000E-01
4.37500000E-01 4.37500000E-01 1.87500000E-01
6.25000000E-02 6.25000000E-02 3.12500000E-01
1.87500000E-01 6.25000000E-02 3.12500000E-01
3.12500000E-01 6.25000000E-02 3.12500000E-01
4.37500000E-01 6.25000000E-02 3.12500000E-01
6.25000000E-02 1.87500000E-01 3.12500000E-01
1.87500000E-01 1.87500000E-01 3.12500000E-01
3.12500000E-01 1.87500000E-01 3.12500000E-01
4.37500000E-01 1.87500000E-01 3.12500000E-01
6.25000000E-02 3.12500000E-01 3.12500000E-01
1.87500000E-01 3.12500000E-01 3.12500000E-01
3.12500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 3.12500000E-01 3.12500000E-01
6.25000000E-02 4.37500000E-01 3.12500000E-01
1.87500000E-01 4.37500000E-01 3.12500000E-01
3.12500000E-01 4.37500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 3.12500000E-01
6.25000000E-02 6.25000000E-02 4.37500000E-01
1.87500000E-01 6.25000000E-02 4.37500000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 5.05388357E+01
kptopt 1
kptrlatt 8 0 0 0 8 0 0 0 8
P mkmem 64
natom 8
nband 40
ngfft 80 50 90
nkpt 64
nstep 1000
nsym 8
ntime 1000
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optcell 2
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 62
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000
toldfe 1.00000000E-06 Hartree
typat 1 1 1 1 2 2 2 2
wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
xangst 3.0923999999E-02 8.3575000004E-01 1.0397400000E+00
-3.0923999999E-02 2.5072500001E+00 -1.0397400000E+00
2.5460759999E+00 2.5072500001E+00 3.8347400001E+00
2.6079239999E+00 8.3575000004E-01 1.7552600001E+00
8.7617999998E-01 8.3575000004E-01 3.2422000001E+00
-8.7617999998E-01 2.5072500001E+00 -3.2422000001E+00
1.7008200000E+00 2.5072500001E+00 6.0372000002E+00
3.4531799999E+00 8.3575000004E-01 -4.4720000002E-01
xcart 5.8437890964E-02 1.5793386165E+00 1.9648238506E+00
-5.8437890964E-02 4.7380158495E+00 -1.9648238506E+00
4.8113863560E+00 4.7380158495E+00 7.2466083951E+00
4.9282621380E+00 1.5793386165E+00 3.3169606939E+00
1.6557402440E+00 1.5793386165E+00 6.1268700716E+00
-1.6557402440E+00 4.7380158495E+00 -6.1268700716E+00
3.2140840030E+00 4.7380158495E+00 1.1408654616E+01
6.5255644910E+00 1.5793386165E+00 -8.4508552712E-01
xred 6.0000000000E-03 2.5000000000E-01 1.8600000000E-01
-6.0000000000E-03 7.5000000000E-01 -1.8600000000E-01
4.9400000000E-01 7.5000000000E-01 6.8600000000E-01
5.0600000000E-01 2.5000000000E-01 3.1400000000E-01
1.7000000000E-01 2.5000000000E-01 5.8000000000E-01
-1.7000000000E-01 7.5000000000E-01 -5.8000000000E-01
3.3000000000E-01 7.5000000000E-01 1.0800000000E+00
6.7000000000E-01 2.5000000000E-01 -8.0000000000E-02
znucl 28.00000 14.00000

================================================================================

chkinp: machine precision is 2.2204460492503130E-16

chkinp: Checking input parameters for consistency.

================================================================================
== DATASET 1
==================================================================


iofn2 : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
initmpi_gs : exit
Unit cell volume ucvol= 6.4996386E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 50 90
ecut(hartree)= 72.600 => boxcut(ratio)= 2.06349
- pspatm: opening atomic psp file ../../Psps_for_tests/28ni.pspnc
Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
28.00000 10.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.28166113122492 4.34983513722262 7.99170458696768
rchrg,fchrg,qchrg
pspatm: epsatm= 55.54189636
--- l ekb(1:nproj) -->
1 0.797683
2 -7.688688
pspatm: atomic psp has been read and splines computed

- pspatm: opening atomic psp file ../../Psps_for_tests/14si.pspnc
Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.80626423934776 0.22824404341771 1.17378968127746
rchrg,fchrg,qchrg
pspatm: epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed

1.27625716E+04 ecore*ucvol(ha*bohr**3)
wfconv: 40 bands initialized randomly with npw= 19216, for ikpt= 1
wfconv: 40 bands initialized randomly with npw= 19208, for ikpt= 2
wfconv: 40 bands initialized randomly with npw= 19190, for ikpt= 3
wfconv: 40 bands initialized randomly with npw= 19203, for ikpt= 4
wfconv: 40 bands initialized randomly with npw= 19208, for ikpt= 5
wfconv: 40 bands initialized randomly with npw= 19181, for ikpt= 6
wfconv: 40 bands initialized randomly with npw= 19189, for ikpt= 7
wfconv: 40 bands initialized randomly with npw= 19204, for ikpt= 8
wfconv: 40 bands initialized randomly with npw= 19221, for ikpt= 9
wfconv: 40 bands initialized randomly with npw= 19208, for ikpt= 10
wfconv: 40 bands initialized randomly with npw= 19206, for ikpt= 11
wfconv: 40 bands initialized randomly with npw= 19199, for ikpt= 12
wfconv: 40 bands initialized randomly with npw= 19241, for ikpt= 13
wfconv: 40 bands initialized randomly with npw= 19226, for ikpt= 14
wfconv: 40 bands initialized randomly with npw= 19199, for ikpt= 15
wfconv: 40 bands initialized randomly with npw= 19196, for ikpt= 16
wfconv: 40 bands initialized randomly with npw= 19204, for ikpt= 17
wfconv: 40 bands initialized randomly with npw= 19199, for ikpt= 18
wfconv: 40 bands initialized randomly with npw= 19187, for ikpt= 19
wfconv: 40 bands initialized randomly with npw= 19194, for ikpt= 20
wfconv: 40 bands initialized randomly with npw= 19194, for ikpt= 21
wfconv: 40 bands initialized randomly with npw= 19192, for ikpt= 22
wfconv: 40 bands initialized randomly with npw= 19199, for ikpt= 23
wfconv: 40 bands initialized randomly with npw= 19200, for ikpt= 24
wfconv: 40 bands initialized randomly with npw= 19202, for ikpt= 25
wfconv: 40 bands initialized randomly with npw= 19197, for ikpt= 26
wfconv: 40 bands initialized randomly with npw= 19206, for ikpt= 27
wfconv: 40 bands initialized randomly with npw= 19227, for ikpt= 28
wfconv: 40 bands initialized randomly with npw= 19240, for ikpt= 29
wfconv: 40 bands initialized randomly with npw= 19210, for ikpt= 30
wfconv: 40 bands initialized randomly with npw= 19195, for ikpt= 31
wfconv: 40 bands initialized randomly with npw= 19208, for ikpt= 32
wfconv: 40 bands initialized randomly with npw= 19187, for ikpt= 33
wfconv: 40 bands initialized randomly with npw= 19178, for ikpt= 34
wfconv: 40 bands initialized randomly with npw= 19176, for ikpt= 35
wfconv: 40 bands initialized randomly with npw= 19177, for ikpt= 36
wfconv: 40 bands initialized randomly with npw= 19207, for ikpt= 37
wfconv: 40 bands initialized randomly with npw= 19202, for ikpt= 38
wfconv: 40 bands initialized randomly with npw= 19203, for ikpt= 39
wfconv: 40 bands initialized randomly with npw= 19186, for ikpt= 40
wfconv: 40 bands initialized randomly with npw= 19192, for ikpt= 41
wfconv: 40 bands initialized randomly with npw= 19211, for ikpt= 42
wfconv: 40 bands initialized randomly with npw= 19208, for ikpt= 43
wfconv: 40 bands initialized randomly with npw= 19206, for ikpt= 44
wfconv: 40 bands initialized randomly with npw= 19216, for ikpt= 45
wfconv: 40 bands initialized randomly with npw= 19221, for ikpt= 46
wfconv: 40 bands initialized randomly with npw= 19212, for ikpt= 47
wfconv: 40 bands initialized randomly with npw= 19232, for ikpt= 48
wfconv: 40 bands initialized randomly with npw= 19193, for ikpt= 49
wfconv: 40 bands initialized randomly with npw= 19181, for ikpt= 50

setup2: Arith. and geom. avg. npw (full set) are 19203.906 19203.900
symatm: atom number 1 is reached starting at atom
1 2 2 1 3 4 4 3
symatm: atom number 2 is reached starting at atom
2 1 1 2 4 3 3 4
symatm: atom number 3 is reached starting at atom
3 4 4 3 1 2 2 1
symatm: atom number 4 is reached starting at atom
4 3 3 4 2 1 1 2
symatm: atom number 5 is reached starting at atom
5 6 6 5 7 8 8 7
symatm: atom number 6 is reached starting at atom
6 5 5 6 8 7 7 8
symatm: atom number 7 is reached starting at atom
7 8 8 7 5 6 6 5
symatm: atom number 8 is reached starting at atom
8 7 7 8 6 5 5 6
initro : for itypat= 1, take decay length= 0.7000,
initro : indeed, coreel= 18.0000, nval= 10 and densty= 0.0000E+00.
initro : for itypat= 2, take decay length= 1.1000,
initro : indeed, coreel= 10.0000, nval= 4 and densty= 0.0000E+00.

================================================================================
Inverse hessian has been initialized.

BROYDEN STEP NUMBER 0
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 9.7396484940E+00 6.3173544660E+00 1.0563569089E+01
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 6.4996385558E+02 Bohr^3

xred=
6.0000000000E-03 2.5000000000E-01 1.8600000000E-01
-6.0000000000E-03 7.5000000000E-01 -1.8600000000E-01
4.9400000000E-01 7.5000000000E-01 6.8600000000E-01
5.0600000000E-01 2.5000000000E-01 3.1400000000E-01
1.7000000000E-01 2.5000000000E-01 5.8000000000E-01
-1.7000000000E-01 7.5000000000E-01 -5.8000000000E-01
3.3000000000E-01 7.5000000000E-01 1.0800000000E+00
6.7000000000E-01 2.5000000000E-01 -8.0000000000E-02
Cartesian coordinates (bohr)
5.84378909640000E-02 1.57933861650000E+00 1.96482385055400E+00
-5.84378909640000E-02 4.73801584950000E+00 -1.96482385055400E+00
4.81138635603600E+00 4.73801584950000E+00 7.24660839505400E+00
4.92826213796400E+00 1.57933861650000E+00 3.31696069394600E+00
1.65574024398000E+00 1.57933861650000E+00 6.12687007162000E+00
-1.65574024398000E+00 4.73801584950000E+00 -6.12687007162000E+00
3.21408400302000E+00 4.73801584950000E+00 1.14086546161200E+01
6.52556449098000E+00 1.57933861650000E+00 -8.45085527120000E-01
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00


iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
For input ecut= 1.800978E+01 best grid ngfft= 40 27 45
max ecut= 2.080861E+01
getng: value of mgfft= 45 and nfft= 48600
getng: values of ngfft(4),ngfft(5),ngfft(6) 41 27 45
getmpw: optimal value of mpw= 101
symatm: atom number 1 is reached starting at atom
1 2 2 1 3 4 4 3
symatm: atom number 2 is reached starting at atom
2 1 1 2 4 3 3 4
symatm: atom number 3 is reached starting at atom
3 4 4 3 1 2 2 1
symatm: atom number 4 is reached starting at atom
4 3 3 4 2 1 1 2
symatm: atom number 5 is reached starting at atom
5 6 6 5 7 8 8 7
symatm: atom number 6 is reached starting at atom
6 5 5 6 8 7 7 8
symatm: atom number 7 is reached starting at atom
7 8 8 7 5 6 6 5
symatm: atom number 8 is reached starting at atom
8 7 7 8 6 5 5 6

ewald : nr and ng are 3 and 18

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 50 90
ecut(hartree)= 60.000 => boxcut(ratio)= 2.26983

getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 77.282164 Hartrees makes boxcut=2


ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 6.61E-01 4.99E-01 5.81E-01 6.09E-01 5.70E-01 6.37E-01 5.81E-01
4.98E-01
res: 5.26E-01 7.01E-01 4.83E-01 5.07E-01 6.14E-01 4.86E-01 5.67E-01
5.63E-01
res: 4.11E-01 5.63E-01 6.34E-01 5.14E-01 5.32E-01 5.23E-01 5.61E-01
6.06E-01
res: 4.95E-01 5.00E-01 5.83E-01 3.56E-01 4.64E-01 5.02E-01 4.28E-01
3.89E-01
res: 4.98E-01 5.14E-01 4.69E-01 4.31E-01 4.84E-01 4.73E-01 4.10E-01
4.48E-01
ene: -5.19E-01 -5.05E-01 -4.91E-01 -4.77E-01 -4.27E-01 -4.10E-01 -3.71E-01
-3.52E-01
ene: -2.42E-01 -2.22E-01 -1.31E-01 -9.37E-02 -3.31E-02 -8.32E-03 1.62E-02
3.42E-02
ene: 7.70E-02 9.91E-02 1.11E-01 1.43E-01 1.69E-01 2.04E-01 2.26E-01
2.49E-01
ene: 2.70E-01 3.14E-01 3.27E-01 3.66E-01 3.93E-01 4.26E-01 4.53E-01
4.75E-01
ene: 4.97E-01 5.17E-01 5.49E-01 5.61E-01 5.77E-01 6.34E-01 6.58E-01
7.01E-01
res: 2.55E-03 3.19E-03 3.25E-03 3.97E-03 7.22E-03 9.26E-03 1.06E-02
1.31E-02
res: 2.76E-02 3.53E-02 3.32E-02 7.31E-02 1.07E-01 1.38E-01 8.99E-02
1.69E-01
res: 9.85E-02 1.46E-01 1.42E-01 1.35E-01 2.02E-01 9.83E-02 1.31E-01
1.95E-01
res: 1.50E-01 1.97E-01 2.00E-01 1.45E-01 1.04E-01 1.17E-01 8.62E-02
1.27E-01
res: 1.01E-01 1.07E-01 6.94E-02 9.51E-02 8.46E-02 1.10E-01 7.64E-02
5.19E-02
ene: -6.14E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.08E-01 -6.06E-01
-6.06E-01
ene: -6.04E-01 -6.00E-01 -5.94E-01 -5.91E-01 -5.72E-01 -5.64E-01 -5.60E-01
-5.42E-01
ene: -5.23E-01 -5.12E-01 -4.83E-01 -4.41E-01 -3.35E-01 -1.81E-01 -1.43E-01
-9.50E-02
ene: -7.10E-02 1.83E-02 6.62E-02 7.48E-02 1.06E-01 1.35E-01 2.31E-01
2.85E-01
ene: 3.20E-01 3.45E-01 3.59E-01 3.95E-01 4.13E-01 4.41E-01 4.73E-01
4.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1352E-01 -6.1241E-01 -6.1109E-01 -6.0992E-01 -6.0868E-01 -6.0782E-01
-6.0643E-01 -6.0579E-01 -6.0425E-01 -5.9988E-01 -5.9398E-01 -5.9082E-01
-5.7218E-01 -5.6407E-01 -5.6028E-01 -5.4200E-01 -5.2298E-01 -5.1176E-01
-4.8295E-01 -4.4147E-01 -3.3470E-01 -1.8110E-01 -1.4326E-01 -9.5043E-02
-7.1010E-02 1.8349E-02 6.6196E-02 7.4770E-02 1.0560E-01 1.3534E-01
2.3100E-01 2.8518E-01 3.1952E-01 3.4485E-01 3.5856E-01 3.9457E-01
4.1348E-01 4.4109E-01 4.7333E-01 4.9297E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 5.54E-01 6.39E-01 5.52E-01 5.62E-01 6.10E-01 6.49E-01 5.74E-01
5.96E-01
res: 4.64E-01 6.66E-01 5.31E-01 5.72E-01 6.93E-01 7.63E-01 4.82E-01
4.28E-01
res: 5.47E-01 4.33E-01 5.08E-01 5.57E-01 3.83E-01 6.26E-01 5.42E-01
4.64E-01
res: 4.83E-01 4.60E-01 5.07E-01 7.47E-01 4.26E-01 5.31E-01 5.25E-01
4.78E-01
res: 4.10E-01 3.53E-01 4.00E-01 4.31E-01 4.51E-01 3.32E-01 4.13E-01
4.94E-01
ene: -5.13E-01 -4.98E-01 -4.73E-01 -4.70E-01 -4.58E-01 -4.16E-01 -3.86E-01
-2.52E-01
ene: -2.21E-01 -1.66E-01 -1.15E-01 -6.80E-02 -5.77E-02 -3.63E-03 1.85E-02
4.56E-02
ene: 7.54E-02 1.02E-01 1.28E-01 1.58E-01 1.85E-01 2.01E-01 2.36E-01
2.45E-01
ene: 2.86E-01 3.24E-01 3.33E-01 3.77E-01 4.08E-01 4.16E-01 4.48E-01
4.70E-01
ene: 4.95E-01 5.00E-01 5.19E-01 5.62E-01 5.72E-01 5.97E-01 6.54E-01
6.88E-01
res: 2.08E-03 3.49E-03 4.74E-03 4.54E-03 4.81E-03 8.01E-03 9.40E-03
2.10E-02
res: 3.75E-02 4.92E-02 5.49E-02 9.63E-02 1.00E-01 8.90E-02 8.91E-02
1.13E-01
res: 1.61E-01 1.29E-01 1.54E-01 1.95E-01 9.13E-02 1.82E-01 2.04E-01
1.90E-01
res: 2.03E-01 2.46E-01 1.44E-01 1.28E-01 2.05E-01 1.93E-01 1.78E-01
1.26E-01
res: 8.31E-02 7.06E-02 8.60E-02 7.37E-02 8.89E-02 7.15E-02 6.85E-02
7.31E-02
ene: -6.15E-01 -6.13E-01 -6.11E-01 -6.10E-01 -6.10E-01 -6.07E-01 -6.06E-01
-6.03E-01
ene: -6.00E-01 -5.97E-01 -5.90E-01 -5.81E-01 -5.78E-01 -5.67E-01 -5.61E-01
-5.45E-01
ene: -5.33E-01 -5.17E-01 -4.93E-01 -4.63E-01 -3.17E-01 -1.98E-01 -1.59E-01
-1.10E-01
ene: -2.66E-02 -1.20E-02 2.25E-02 1.10E-01 1.34E-01 1.79E-01 2.39E-01
2.72E-01
ene: 3.00E-01 3.33E-01 3.54E-01 3.97E-01 4.08E-01 4.42E-01 4.88E-01
5.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1549E-01 -6.1271E-01 -6.1136E-01 -6.1045E-01 -6.0970E-01 -6.0730E-01
-6.0625E-01 -6.0320E-01 -6.0040E-01 -5.9741E-01 -5.8996E-01 -5.8112E-01
-5.7786E-01 -5.6659E-01 -5.6065E-01 -5.4491E-01 -5.3256E-01 -5.1735E-01
-4.9340E-01 -4.6315E-01 -3.1715E-01 -1.9829E-01 -1.5924E-01 -1.1022E-01
-2.6646E-02 -1.2009E-02 2.2501E-02 1.0994E-01 1.3356E-01 1.7942E-01
2.3881E-01 2.7233E-01 2.9979E-01 3.3291E-01 3.5393E-01 3.9714E-01
4.0753E-01 4.4214E-01 4.8794E-01 5.1443E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 6.88E-01 7.49E-01 6.14E-01 4.70E-01 5.75E-01 6.19E-01 5.19E-01
5.58E-01
res: 5.82E-01 4.56E-01 6.20E-01 5.79E-01 6.02E-01 5.34E-01 5.07E-01
5.00E-01
res: 6.14E-01 4.81E-01 5.02E-01 5.15E-01 6.27E-01 5.85E-01 5.16E-01
5.89E-01
res: 6.98E-01 5.37E-01 5.15E-01 4.71E-01 4.69E-01 6.00E-01 5.34E-01
4.67E-01
res: 4.14E-01 5.42E-01 4.79E-01 4.89E-01 4.41E-01 4.56E-01 3.63E-01
3.64E-01
ene: -5.20E-01 -4.99E-01 -4.76E-01 -4.69E-01 -4.32E-01 -4.06E-01 -3.80E-01
-3.40E-01
ene: -2.71E-01 -2.33E-01 -1.41E-01 -9.99E-02 -5.11E-02 -2.26E-02 2.54E-03
2.39E-02
ene: 6.25E-02 9.61E-02 1.24E-01 1.40E-01 1.83E-01 2.03E-01 2.41E-01
2.52E-01
ene: 2.99E-01 3.26E-01 3.40E-01 3.75E-01 3.92E-01 4.01E-01 4.08E-01
4.38E-01
ene: 4.71E-01 4.88E-01 5.00E-01 5.44E-01 5.54E-01 5.82E-01 6.09E-01
6.55E-01
res: 2.17E-03 3.33E-03 4.69E-03 4.83E-03 9.42E-03 1.03E-02 1.31E-02
1.68E-02
res: 2.04E-02 3.12E-02 5.41E-02 6.17E-02 1.15E-01 8.73E-02 8.32E-02
1.14E-01
res: 1.11E-01 1.30E-01 8.69E-02 1.73E-01 1.79E-01 2.04E-01 1.85E-01
9.61E-02
res: 2.06E-01 2.40E-01 2.26E-01 1.76E-01 7.83E-02 3.01E-01 1.24E-01
6.46E-02
res: 9.02E-02 8.94E-02 7.50E-02 6.23E-02 8.73E-02 5.91E-02 7.06E-02
6.94E-02
ene: -6.17E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.05E-01
-6.04E-01
ene: -6.03E-01 -6.02E-01 -5.93E-01 -5.88E-01 -5.85E-01 -5.79E-01 -5.73E-01
-5.50E-01
ene: -5.44E-01 -5.24E-01 -4.93E-01 -4.74E-01 -3.15E-01 -2.25E-01 -1.49E-01
-1.06E-01
ene: -6.48E-02 -2.06E-02 4.86E-02 1.31E-01 1.79E-01 1.94E-01 2.29E-01
2.77E-01
ene: 2.87E-01 3.15E-01 3.31E-01 3.53E-01 3.62E-01 4.12E-01 4.46E-01
4.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1666E-01 -6.1304E-01 -6.1214E-01 -6.1129E-01 -6.0971E-01 -6.0876E-01
-6.0542E-01 -6.0416E-01 -6.0322E-01 -6.0226E-01 -5.9313E-01 -5.8774E-01
-5.8498E-01 -5.7904E-01 -5.7276E-01 -5.5049E-01 -5.4366E-01 -5.2408E-01
-4.9318E-01 -4.7449E-01 -3.1503E-01 -2.2506E-01 -1.4926E-01 -1.0592E-01
-6.4842E-02 -2.0561E-02 4.8631E-02 1.3075E-01 1.7929E-01 1.9383E-01
2.2908E-01 2.7663E-01 2.8706E-01 3.1490E-01 3.3139E-01 3.5277E-01
3.6201E-01 4.1152E-01 4.4588E-01 4.8161E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 6.30E-01 5.76E-01 5.96E-01 5.87E-01 6.14E-01 5.19E-01 4.92E-01
5.80E-01
res: 5.38E-01 5.38E-01 4.96E-01 5.56E-01 6.78E-01 5.18E-01 5.82E-01
4.83E-01
res: 5.04E-01 5.74E-01 5.07E-01 5.35E-01 5.00E-01 6.69E-01 7.03E-01
4.48E-01
res: 4.51E-01 5.06E-01 5.80E-01 4.21E-01 5.40E-01 4.17E-01 4.86E-01
4.38E-01
res: 5.65E-01 3.89E-01 5.08E-01 4.77E-01 4.93E-01 4.65E-01 5.39E-01
4.63E-01
ene: -5.15E-01 -5.07E-01 -4.82E-01 -4.75E-01 -4.54E-01 -4.22E-01 -4.03E-01
-3.15E-01
ene: -2.78E-01 -2.01E-01 -1.61E-01 -1.20E-01 -5.57E-02 -3.63E-02 2.16E-03
1.34E-02
ene: 4.26E-02 9.07E-02 1.29E-01 1.67E-01 1.92E-01 2.27E-01 2.50E-01
2.68E-01
ene: 3.00E-01 3.10E-01 3.20E-01 3.52E-01 3.77E-01 4.00E-01 4.16E-01
4.48E-01
ene: 4.79E-01 4.99E-01 5.26E-01 5.37E-01 5.56E-01 5.65E-01 6.31E-01
6.83E-01
res: 2.58E-03 2.73E-03 3.38E-03 4.32E-03 5.75E-03 7.26E-03 7.38E-03
1.97E-02
res: 2.48E-02 4.76E-02 4.50E-02 5.08E-02 5.31E-02 9.89E-02 1.60E-01
9.28E-02
res: 1.35E-01 8.94E-02 1.16E-01 1.59E-01 1.76E-01 1.93E-01 2.00E-01
2.10E-01
res: 2.11E-01 2.16E-01 1.56E-01 1.82E-01 1.48E-01 1.78E-01 1.54E-01
8.40E-02
res: 1.25E-01 9.51E-02 1.00E-01 5.70E-02 8.82E-02 6.79E-02 6.21E-02
7.62E-02
ene: -6.16E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.09E-01 -6.07E-01
-6.06E-01
ene: -6.05E-01 -6.04E-01 -5.94E-01 -5.89E-01 -5.85E-01 -5.83E-01 -5.68E-01
-5.52E-01
ene: -5.45E-01 -5.28E-01 -4.77E-01 -4.68E-01 -2.92E-01 -2.66E-01 -1.27E-01
-1.07E-01
ene: -6.91E-02 -5.00E-02 1.15E-01 1.39E-01 1.71E-01 1.79E-01 2.62E-01
2.80E-01
ene: 3.03E-01 3.13E-01 3.31E-01 3.55E-01 3.64E-01 4.00E-01 4.28E-01
4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1557E-01 -6.1352E-01 -6.1202E-01 -6.1062E-01 -6.0932E-01 -6.0870E-01
-6.0708E-01 -6.0617E-01 -6.0493E-01 -6.0364E-01 -5.9436E-01 -5.8878E-01
-5.8489E-01 -5.8273E-01 -5.6812E-01 -5.5164E-01 -5.4459E-01 -5.2774E-01
-4.7703E-01 -4.6844E-01 -2.9232E-01 -2.6614E-01 -1.2741E-01 -1.0737E-01
-6.9129E-02 -5.0005E-02 1.1454E-01 1.3895E-01 1.7079E-01 1.7913E-01
2.6223E-01 2.7967E-01 3.0306E-01 3.1273E-01 3.3101E-01 3.5473E-01
3.6361E-01 4.0019E-01 4.2752E-01 4.5878E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 5.96E-01 7.15E-01 5.57E-01 6.22E-01 5.08E-01 5.90E-01 5.37E-01
6.74E-01
res: 5.60E-01 6.57E-01 4.63E-01 7.73E-01 5.14E-01 5.52E-01 6.13E-01
3.81E-01
res: 6.18E-01 5.80E-01 5.70E-01 6.28E-01 5.55E-01 6.00E-01 5.47E-01
5.30E-01
res: 5.77E-01 6.90E-01 5.89E-01 6.30E-01 5.10E-01 5.39E-01 5.91E-01
5.20E-01
res: 4.46E-01 4.41E-01 4.28E-01 4.26E-01 4.80E-01 3.33E-01 4.66E-01
4.46E-01
ene: -5.14E-01 -5.01E-01 -4.91E-01 -4.61E-01 -4.49E-01 -4.42E-01 -3.92E-01
-3.58E-01
ene: -3.04E-01 -2.31E-01 -1.74E-01 -7.72E-02 -6.17E-02 -3.38E-02 1.19E-02
3.31E-02
ene: 4.82E-02 9.48E-02 1.27E-01 1.41E-01 1.57E-01 1.71E-01 2.05E-01
2.29E-01
ene: 2.48E-01 2.66E-01 2.84E-01 3.26E-01 3.43E-01 3.86E-01 4.19E-01
4.36E-01
ene: 4.72E-01 5.13E-01 5.25E-01 5.63E-01 6.24E-01 6.44E-01 6.60E-01
6.99E-01
res: 2.19E-03 2.78E-03 2.75E-03 4.38E-03 6.22E-03 6.34E-03 9.69E-03
1.34E-02
res: 1.77E-02 3.01E-02 4.99E-02 6.14E-02 1.12E-01 1.04E-01 1.05E-01
1.60E-01
res: 9.04E-02 1.16E-01 1.72E-01 1.76E-01 2.40E-01 1.63E-01 1.86E-01
1.25E-01
res: 1.95E-01 1.36E-01 2.01E-01 2.36E-01 2.04E-01 1.78E-01 1.29E-01
1.25E-01
res: 1.07E-01 1.13E-01 1.06E-01 9.35E-02 1.19E-01 8.38E-02 1.01E-01
9.19E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.05E-01
ene: -6.04E-01 -6.02E-01 -5.98E-01 -5.91E-01 -5.78E-01 -5.71E-01 -5.62E-01
-5.42E-01
ene: -5.35E-01 -4.98E-01 -4.82E-01 -4.33E-01 -3.13E-01 -1.60E-01 -1.34E-01
-8.75E-02
ene: -5.22E-02 9.75E-03 3.54E-02 6.72E-02 1.09E-01 1.48E-01 1.76E-01
2.02E-01
ene: 2.40E-01 3.10E-01 3.51E-01 3.80E-01 4.09E-01 4.61E-01 4.81E-01
5.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 60
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1523E-01 -6.1316E-01 -6.1234E-01 -6.1067E-01 -6.0927E-01 -6.0821E-01
-6.0677E-01 -6.0542E-01 -6.0385E-01 -6.0152E-01 -5.9751E-01 -5.9070E-01
-5.7821E-01 -5.7113E-01 -5.6197E-01 -5.4203E-01 -5.3522E-01 -4.9825E-01
-4.8228E-01 -4.3264E-01 -3.1319E-01 -1.6025E-01 -1.3392E-01 -8.7535E-02
-5.2156E-02 9.7450E-03 3.5442E-02 6.7157E-02 1.0934E-01 1.4766E-01
1.7644E-01 2.0191E-01 2.3982E-01 3.1012E-01 3.5064E-01 3.8017E-01
4.0920E-01 4.6064E-01 4.8105E-01 4.9976E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 7.05E-01 6.46E-01 5.48E-01 5.23E-01 5.45E-01 5.82E-01 5.88E-01
6.11E-01
res: 6.01E-01 5.36E-01 5.33E-01 6.02E-01 5.60E-01 6.11E-01 5.40E-01
5.77E-01
res: 4.82E-01 5.95E-01 5.25E-01 5.42E-01 5.69E-01 5.09E-01 6.41E-01
4.64E-01
res: 4.04E-01 5.20E-01 5.51E-01 4.27E-01 5.90E-01 5.66E-01 4.53E-01
5.48E-01
res: 6.15E-01 4.25E-01 4.22E-01 4.70E-01 4.58E-01 3.57E-01 5.52E-01
4.21E-01
ene: -5.16E-01 -4.93E-01 -4.73E-01 -4.62E-01 -4.35E-01 -3.93E-01 -3.79E-01
-3.10E-01
ene: -2.62E-01 -2.28E-01 -1.29E-01 -6.99E-02 -5.21E-02 -2.71E-02 1.86E-02
3.99E-02
ene: 6.74E-02 8.78E-02 1.24E-01 1.42E-01 1.60E-01 1.91E-01 2.21E-01
2.39E-01
ene: 2.68E-01 2.79E-01 3.11E-01 3.36E-01 3.59E-01 4.08E-01 4.32E-01
4.60E-01
ene: 4.75E-01 5.03E-01 5.19E-01 5.47E-01 5.97E-01 6.24E-01 6.62E-01
6.98E-01
res: 2.14E-03 3.80E-03 4.61E-03 4.93E-03 6.79E-03 7.56E-03 9.38E-03
1.58E-02
res: 1.95E-02 4.55E-02 7.05E-02 8.62E-02 1.81E-01 1.11E-01 8.47E-02
1.44E-01
res: 1.57E-01 1.23E-01 1.46E-01 2.12E-01 1.55E-01 1.08E-01 1.68E-01
1.59E-01
res: 1.29E-01 1.51E-01 1.97E-01 1.36E-01 1.90E-01 1.47E-01 1.44E-01
1.24E-01
res: 7.89E-02 1.18E-01 7.70E-02 1.07E-01 6.57E-02 7.45E-02 1.10E-01
6.66E-02
ene: -6.14E-01 -6.14E-01 -6.12E-01 -6.10E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.05E-01 -6.00E-01 -5.88E-01 -5.77E-01 -5.71E-01 -5.60E-01 -5.58E-01
-5.40E-01
ene: -5.15E-01 -5.04E-01 -4.80E-01 -4.39E-01 -3.03E-01 -1.78E-01 -1.43E-01
-9.81E-02
ene: -2.43E-02 -5.60E-04 1.79E-02 5.35E-02 1.39E-01 1.46E-01 1.79E-01
2.11E-01
ene: 2.30E-01 3.17E-01 3.39E-01 3.78E-01 3.96E-01 4.21E-01 4.58E-01
5.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 72
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1443E-01 -6.1370E-01 -6.1160E-01 -6.1023E-01 -6.0885E-01 -6.0832E-01
-6.0747E-01 -6.0589E-01 -6.0520E-01 -5.9967E-01 -5.8772E-01 -5.7689E-01
-5.7120E-01 -5.6044E-01 -5.5761E-01 -5.3991E-01 -5.1463E-01 -5.0379E-01
-4.8044E-01 -4.3929E-01 -3.0338E-01 -1.7763E-01 -1.4276E-01 -9.8109E-02
-2.4347E-02 -5.5990E-04 1.7891E-02 5.3532E-02 1.3885E-01 1.4612E-01
1.7912E-01 2.1085E-01 2.3023E-01 3.1745E-01 3.3868E-01 3.7771E-01
3.9645E-01 4.2150E-01 4.5778E-01 5.0997E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 5.97E-01 4.96E-01 6.38E-01 6.59E-01 5.07E-01 6.21E-01 6.36E-01
4.93E-01
res: 5.39E-01 6.91E-01 5.09E-01 6.66E-01 6.38E-01 4.82E-01 5.64E-01
5.52E-01
res: 5.43E-01 5.64E-01 5.72E-01 5.54E-01 5.06E-01 5.86E-01 4.45E-01
5.21E-01
res: 4.77E-01 5.89E-01 5.99E-01 6.46E-01 5.02E-01 5.27E-01 4.51E-01
5.72E-01
res: 5.21E-01 4.51E-01 4.38E-01 5.85E-01 4.91E-01 4.28E-01 5.98E-01
3.70E-01
ene: -5.14E-01 -5.07E-01 -4.83E-01 -4.69E-01 -4.53E-01 -4.43E-01 -4.31E-01
-3.31E-01
ene: -2.68E-01 -1.75E-01 -1.49E-01 -1.03E-01 -5.74E-02 -3.28E-02 2.18E-02
4.05E-02
ene: 5.41E-02 9.93E-02 1.07E-01 1.36E-01 1.58E-01 1.84E-01 2.25E-01
2.53E-01
ene: 2.76E-01 2.92E-01 3.48E-01 3.60E-01 3.71E-01 3.91E-01 4.05E-01
4.55E-01
ene: 4.77E-01 5.15E-01 5.35E-01 5.53E-01 5.79E-01 6.20E-01 6.39E-01
6.92E-01
res: 2.24E-03 2.39E-03 3.83E-03 4.23E-03 5.12E-03 6.71E-03 7.61E-03
1.55E-02
res: 2.84E-02 5.78E-02 4.54E-02 8.33E-02 8.76E-02 1.42E-01 1.28E-01
9.76E-02
res: 1.67E-01 1.70E-01 1.43E-01 1.77E-01 1.59E-01 1.09E-01 2.36E-01
1.47E-01
res: 1.62E-01 1.66E-01 2.19E-01 1.52E-01 2.27E-01 9.93E-02 7.61E-02
6.46E-02
res: 9.30E-02 7.02E-02 1.04E-01 7.81E-02 9.81E-02 8.44E-02 9.60E-02
8.75E-02
ene: -6.15E-01 -6.14E-01 -6.12E-01 -6.10E-01 -6.10E-01 -6.07E-01 -6.06E-01
-6.05E-01
ene: -6.03E-01 -6.00E-01 -5.96E-01 -5.89E-01 -5.82E-01 -5.72E-01 -5.62E-01
-5.45E-01
ene: -5.27E-01 -5.18E-01 -4.76E-01 -4.52E-01 -2.95E-01 -2.06E-01 -1.36E-01
-8.81E-02
ene: -5.19E-02 -7.47E-03 4.04E-02 6.75E-02 1.06E-01 1.80E-01 1.95E-01
2.26E-01
ene: 2.47E-01 3.00E-01 3.14E-01 3.53E-01 3.81E-01 4.18E-01 4.40E-01
4.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 84
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1516E-01 -6.1364E-01 -6.1194E-01 -6.1016E-01 -6.0955E-01 -6.0663E-01
-6.0586E-01 -6.0473E-01 -6.0280E-01 -6.0018E-01 -5.9590E-01 -5.8912E-01
-5.8220E-01 -5.7157E-01 -5.6165E-01 -5.4526E-01 -5.2709E-01 -5.1765E-01
-4.7566E-01 -4.5162E-01 -2.9497E-01 -2.0566E-01 -1.3617E-01 -8.8076E-02
-5.1898E-02 -7.4680E-03 4.0427E-02 6.7466E-02 1.0632E-01 1.8000E-01
1.9532E-01 2.2584E-01 2.4702E-01 2.9986E-01 3.1432E-01 3.5269E-01
3.8102E-01 4.1814E-01 4.4022E-01 4.9063E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 5.72E-01 5.03E-01 6.59E-01 7.13E-01 5.93E-01 6.49E-01 6.38E-01
5.12E-01
res: 5.16E-01 4.90E-01 4.54E-01 5.22E-01 5.94E-01 6.49E-01 5.80E-01
5.83E-01
res: 4.61E-01 6.10E-01 5.44E-01 6.30E-01 4.97E-01 5.50E-01 5.27E-01
5.30E-01
res: 4.73E-01 6.20E-01 5.36E-01 5.13E-01 6.46E-01 4.95E-01 5.54E-01
6.08E-01
res: 3.51E-01 3.61E-01 3.43E-01 5.19E-01 5.91E-01 4.07E-01 6.83E-01
5.52E-01
ene: -5.23E-01 -4.96E-01 -4.83E-01 -4.80E-01 -4.70E-01 -4.30E-01 -4.09E-01
-3.69E-01
ene: -3.29E-01 -2.86E-01 -1.70E-01 -1.39E-01 -1.01E-01 -5.25E-02 -2.66E-04
3.66E-02
ene: 5.18E-02 6.67E-02 1.11E-01 1.33E-01 1.62E-01 1.75E-01 2.01E-01
2.32E-01
ene: 2.65E-01 2.92E-01 3.10E-01 3.27E-01 3.45E-01 3.83E-01 4.19E-01
4.48E-01
ene: 4.63E-01 4.81E-01 5.10E-01 5.47E-01 5.77E-01 5.97E-01 6.61E-01
7.01E-01
res: 2.40E-03 3.29E-03 4.55E-03 4.65E-03 4.02E-03 7.12E-03 7.06E-03
1.45E-02
res: 1.56E-02 2.00E-02 4.88E-02 6.48E-02 6.35E-02 5.13E-02 1.78E-01
2.17E-01
res: 1.22E-01 1.33E-01 8.29E-02 9.74E-02 1.03E-01 1.38E-01 1.64E-01
9.61E-02
res: 1.78E-01 1.81E-01 1.84E-01 2.12E-01 2.05E-01 2.84E-01 7.81E-02
9.84E-02
res: 7.40E-02 7.43E-02 6.58E-02 1.27E-01 7.97E-02 8.91E-02 9.21E-02
7.97E-02
ene: -6.14E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -6.03E-01 -5.96E-01 -5.92E-01 -5.86E-01 -5.77E-01 -5.65E-01
-5.48E-01
ene: -5.29E-01 -5.21E-01 -4.80E-01 -4.28E-01 -2.67E-01 -2.49E-01 -1.08E-01
-8.62E-02
ene: -6.14E-02 -3.18E-02 5.69E-02 7.87E-02 1.20E-01 1.88E-01 2.10E-01
2.42E-01
ene: 2.54E-01 2.91E-01 3.12E-01 3.43E-01 3.77E-01 4.24E-01 4.60E-01
4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 96
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1423E-01 -6.1307E-01 -6.1185E-01 -6.1077E-01 -6.0958E-01 -6.0813E-01
-6.0708E-01 -6.0633E-01 -6.0441E-01 -6.0301E-01 -5.9598E-01 -5.9199E-01
-5.8593E-01 -5.7741E-01 -5.6453E-01 -5.4766E-01 -5.2914E-01 -5.2087E-01
-4.8049E-01 -4.2848E-01 -2.6736E-01 -2.4924E-01 -1.0802E-01 -8.6209E-02
-6.1369E-02 -3.1820E-02 5.6873E-02 7.8658E-02 1.2018E-01 1.8836E-01
2.1045E-01 2.4243E-01 2.5416E-01 2.9132E-01 3.1248E-01 3.4290E-01
3.7691E-01 4.2355E-01 4.5953E-01 4.6639E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 6.30E-01 4.57E-01 5.89E-01 7.04E-01 6.20E-01 4.97E-01 5.81E-01
4.67E-01
res: 5.37E-01 6.05E-01 5.26E-01 6.91E-01 4.97E-01 5.97E-01 6.18E-01
6.37E-01
res: 6.53E-01 6.25E-01 6.58E-01 6.43E-01 5.09E-01 7.05E-01 6.71E-01
7.23E-01
res: 6.16E-01 5.55E-01 5.96E-01 5.05E-01 5.76E-01 5.40E-01 5.64E-01
5.24E-01
res: 5.76E-01 3.56E-01 4.59E-01 4.64E-01 4.21E-01 5.26E-01 4.83E-01
3.80E-01
ene: -4.99E-01 -4.83E-01 -4.74E-01 -4.55E-01 -4.46E-01 -4.16E-01 -4.05E-01
-3.64E-01
ene: -3.19E-01 -2.94E-01 -1.67E-01 -1.19E-01 -5.76E-02 -1.67E-02 5.49E-03
1.85E-02
ene: 4.45E-02 8.09E-02 9.44E-02 1.23E-01 1.41E-01 1.64E-01 1.88E-01
2.09E-01
ene: 2.33E-01 2.53E-01 2.75E-01 2.97E-01 3.61E-01 3.85E-01 4.02E-01
4.49E-01
ene: 4.68E-01 5.27E-01 5.77E-01 6.00E-01 6.19E-01 6.67E-01 7.22E-01
7.47E-01
res: 2.82E-03 3.93E-03 4.06E-03 5.45E-03 6.08E-03 9.09E-03 6.47E-03
1.05E-02
res: 1.34E-02 1.66E-02 5.38E-02 5.97E-02 9.39E-02 1.42E-01 1.46E-01
1.20E-01
res: 1.21E-01 1.30E-01 1.75E-01 1.19E-01 1.07E-01 1.11E-01 1.78E-01
1.68E-01
res: 1.43E-01 1.82E-01 2.01E-01 2.37E-01 1.57E-01 1.05E-01 7.80E-02
1.07E-01
res: 7.67E-02 1.05E-01 1.01E-01 1.57E-01 1.33E-01 1.68E-01 9.41E-02
1.34E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.10E-01 -6.10E-01 -6.09E-01 -6.07E-01
-6.06E-01
ene: -6.05E-01 -6.02E-01 -5.97E-01 -5.88E-01 -5.81E-01 -5.64E-01 -5.59E-01
-5.41E-01
ene: -5.24E-01 -4.87E-01 -4.47E-01 -3.93E-01 -2.80E-01 -1.38E-01 -1.08E-01
-6.30E-02
ene: -6.00E-02 -1.92E-02 3.80E-02 6.34E-02 8.92E-02 1.03E-01 1.37E-01
1.49E-01
ene: 1.87E-01 2.33E-01 2.98E-01 3.38E-01 3.97E-01 4.08E-01 5.52E-01
5.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 108
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1456E-01 -6.1275E-01 -6.1181E-01 -6.1030E-01 -6.0967E-01 -6.0903E-01
-6.0719E-01 -6.0646E-01 -6.0504E-01 -6.0209E-01 -5.9738E-01 -5.8800E-01
-5.8052E-01 -5.6415E-01 -5.5851E-01 -5.4083E-01 -5.2366E-01 -4.8732E-01
-4.4716E-01 -3.9279E-01 -2.7977E-01 -1.3786E-01 -1.0800E-01 -6.3015E-02
-6.0004E-02 -1.9167E-02 3.7967E-02 6.3364E-02 8.9219E-02 1.0271E-01
1.3680E-01 1.4949E-01 1.8676E-01 2.3347E-01 2.9793E-01 3.3788E-01
3.9667E-01 4.0812E-01 5.5207E-01 5.9207E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 6.05E-01 5.68E-01 5.24E-01 5.90E-01 4.87E-01 6.13E-01 5.75E-01
7.70E-01
res: 5.71E-01 5.69E-01 6.57E-01 6.92E-01 6.55E-01 6.25E-01 5.32E-01
5.91E-01
res: 6.16E-01 5.93E-01 6.47E-01 5.18E-01 5.34E-01 5.17E-01 6.17E-01
5.81E-01
res: 5.04E-01 7.70E-01 5.61E-01 6.02E-01 4.46E-01 6.23E-01 5.78E-01
6.51E-01
res: 5.62E-01 5.23E-01 5.54E-01 3.27E-01 4.56E-01 3.05E-01 5.04E-01
4.94E-01
ene: -5.11E-01 -4.98E-01 -4.81E-01 -4.63E-01 -4.53E-01 -4.36E-01 -3.82E-01
-3.40E-01
ene: -3.14E-01 -2.36E-01 -1.82E-01 -1.32E-01 -8.95E-02 -7.19E-03 1.74E-02
4.33E-02
ene: 5.84E-02 6.52E-02 9.68E-02 1.25E-01 1.47E-01 1.67E-01 1.94E-01
2.18E-01
ene: 2.44E-01 2.90E-01 2.99E-01 3.20E-01 3.36E-01 3.80E-01 4.07E-01
4.52E-01
ene: 4.88E-01 5.14E-01 5.40E-01 5.55E-01 6.02E-01 6.31E-01 6.76E-01
7.34E-01
res: 2.47E-03 2.71E-03 4.63E-03 4.28E-03 5.17E-03 5.39E-03 1.18E-02
1.19E-02
res: 1.40E-02 2.66E-02 4.31E-02 7.08E-02 8.07E-02 1.57E-01 7.18E-02
1.40E-01
res: 1.24E-01 9.07E-02 1.56E-01 1.44E-01 7.57E-02 1.73E-01 1.21E-01
1.76E-01
res: 1.45E-01 2.44E-01 1.83E-01 1.28E-01 2.13E-01 1.32E-01 9.92E-02
8.34E-02
res: 1.19E-01 1.19E-01 1.50E-01 1.16E-01 1.43E-01 1.50E-01 6.76E-02
1.54E-01
ene: -6.15E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.05E-01
ene: -6.05E-01 -6.04E-01 -5.98E-01 -5.85E-01 -5.76E-01 -5.75E-01 -5.60E-01
-5.38E-01
ene: -5.17E-01 -5.02E-01 -4.84E-01 -4.13E-01 -2.77E-01 -1.47E-01 -1.13E-01
-7.93E-02
ene: -5.18E-02 5.64E-03 3.34E-02 4.18E-02 8.40E-02 9.53E-02 1.31E-01
1.78E-01
ene: 2.03E-01 2.34E-01 2.81E-01 3.30E-01 4.25E-01 4.89E-01 5.48E-01
5.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 120
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1530E-01 -6.1380E-01 -6.1240E-01 -6.1126E-01 -6.0920E-01 -6.0797E-01
-6.0691E-01 -6.0547E-01 -6.0540E-01 -6.0432E-01 -5.9849E-01 -5.8487E-01
-5.7550E-01 -5.7451E-01 -5.5979E-01 -5.3788E-01 -5.1653E-01 -5.0202E-01
-4.8367E-01 -4.1348E-01 -2.7744E-01 -1.4708E-01 -1.1304E-01 -7.9342E-02
-5.1779E-02 5.6368E-03 3.3445E-02 4.1837E-02 8.4023E-02 9.5338E-02
1.3108E-01 1.7754E-01 2.0252E-01 2.3435E-01 2.8123E-01 3.3013E-01
4.2526E-01 4.8895E-01 5.4783E-01 5.6325E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 7.36E-01 4.86E-01 5.77E-01 6.10E-01 7.53E-01 6.13E-01 5.78E-01
6.59E-01
res: 5.62E-01 6.20E-01 5.91E-01 5.61E-01 6.16E-01 6.19E-01 6.18E-01
5.34E-01
res: 5.72E-01 5.37E-01 6.10E-01 6.49E-01 6.04E-01 5.07E-01 6.21E-01
4.84E-01
res: 4.68E-01 4.93E-01 6.43E-01 5.89E-01 4.43E-01 6.50E-01 5.86E-01
6.76E-01
res: 6.15E-01 5.62E-01 5.25E-01 4.32E-01 4.64E-01 5.87E-01 3.89E-01
5.27E-01
ene: -5.15E-01 -5.07E-01 -4.93E-01 -4.82E-01 -4.53E-01 -4.24E-01 -4.08E-01
-3.66E-01
ene: -3.41E-01 -2.44E-01 -1.26E-01 -9.91E-02 -6.03E-02 -8.09E-03 1.91E-02
2.99E-02
ene: 5.38E-02 7.20E-02 1.02E-01 1.27E-01 1.34E-01 1.69E-01 1.94E-01
2.23E-01
ene: 2.52E-01 2.84E-01 3.03E-01 3.38E-01 3.60E-01 3.92E-01 4.02E-01
4.37E-01
ene: 4.89E-01 5.06E-01 5.40E-01 5.55E-01 6.09E-01 6.53E-01 6.98E-01
7.44E-01
res: 2.29E-03 2.98E-03 3.52E-03 3.00E-03 6.08E-03 7.31E-03 9.38E-03
8.37E-03
res: 9.16E-03 3.10E-02 6.39E-02 5.86E-02 8.99E-02 1.28E-01 1.34E-01
1.18E-01
res: 1.59E-01 1.43E-01 1.89E-01 1.08E-01 1.32E-01 1.09E-01 1.22E-01
1.63E-01
res: 2.14E-01 1.43E-01 2.30E-01 9.01E-02 1.71E-01 1.05E-01 1.62E-01
1.07E-01
res: 1.26E-01 1.13E-01 1.05E-01 1.17E-01 1.25E-01 8.29E-02 9.73E-02
1.09E-01
ene: -6.16E-01 -6.12E-01 -6.12E-01 -6.10E-01 -6.09E-01 -6.08E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.04E-01 -5.96E-01 -5.89E-01 -5.87E-01 -5.76E-01 -5.67E-01
-5.48E-01
ene: -5.44E-01 -5.32E-01 -4.85E-01 -4.36E-01 -2.66E-01 -1.76E-01 -1.08E-01
-6.88E-02
ene: -5.08E-02 -2.49E-02 2.01E-02 5.28E-02 8.06E-02 1.19E-01 1.50E-01
1.92E-01
ene: 2.51E-01 2.73E-01 3.16E-01 3.47E-01 3.85E-01 4.28E-01 4.92E-01
5.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 132
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1553E-01 -6.1244E-01 -6.1159E-01 -6.1014E-01 -6.0932E-01 -6.0812E-01
-6.0754E-01 -6.0628E-01 -6.0537E-01 -6.0365E-01 -5.9579E-01 -5.8904E-01
-5.8675E-01 -5.7558E-01 -5.6702E-01 -5.4835E-01 -5.4391E-01 -5.3209E-01
-4.8451E-01 -4.3554E-01 -2.6648E-01 -1.7581E-01 -1.0803E-01 -6.8781E-02
-5.0828E-02 -2.4929E-02 2.0097E-02 5.2786E-02 8.0553E-02 1.1852E-01
1.4998E-01 1.9203E-01 2.5143E-01 2.7251E-01 3.1562E-01 3.4671E-01
3.8549E-01 4.2770E-01 4.9196E-01 5.3497E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 6.35E-01 5.52E-01 6.87E-01 5.55E-01 5.49E-01 4.30E-01 6.15E-01
5.72E-01
res: 6.34E-01 4.88E-01 6.67E-01 5.25E-01 6.51E-01 5.09E-01 6.18E-01
5.61E-01
res: 7.26E-01 6.07E-01 6.79E-01 5.28E-01 5.78E-01 4.88E-01 6.14E-01
5.39E-01
res: 5.39E-01 5.61E-01 4.41E-01 6.00E-01 3.85E-01 7.03E-01 5.39E-01
6.22E-01
res: 4.93E-01 5.20E-01 5.83E-01 6.08E-01 3.65E-01 5.24E-01 5.10E-01
5.29E-01
ene: -5.19E-01 -5.01E-01 -4.91E-01 -4.70E-01 -4.56E-01 -4.26E-01 -3.98E-01
-3.69E-01
ene: -2.75E-01 -2.19E-01 -1.59E-01 -1.06E-01 -9.03E-02 -5.44E-02 5.03E-03
1.40E-02
ene: 4.53E-02 6.28E-02 1.15E-01 1.40E-01 1.55E-01 1.70E-01 1.92E-01
2.07E-01
ene: 2.28E-01 2.56E-01 2.96E-01 3.13E-01 3.45E-01 3.84E-01 4.20E-01
4.42E-01
ene: 4.60E-01 4.93E-01 5.34E-01 5.52E-01 5.72E-01 6.19E-01 6.45E-01
6.71E-01
res: 1.71E-03 2.70E-03 4.04E-03 5.04E-03 6.18E-03 8.02E-03 7.45E-03
1.13E-02
res: 2.12E-02 2.78E-02 4.16E-02 7.24E-02 7.74E-02 9.88E-02 8.39E-02
1.85E-01
res: 1.54E-01 9.86E-02 7.05E-02 1.60E-01 7.21E-02 2.16E-01 1.35E-01
1.75E-01
res: 1.30E-01 1.91E-01 2.38E-01 2.41E-01 8.39E-02 9.58E-02 8.67E-02
9.63E-02
res: 1.25E-01 8.98E-02 1.01E-01 1.08E-01 1.07E-01 1.02E-01 1.09E-01
8.86E-02
ene: -6.15E-01 -6.13E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.09E-01 -6.07E-01
-6.07E-01
ene: -6.05E-01 -6.03E-01 -5.99E-01 -5.92E-01 -5.86E-01 -5.71E-01 -5.61E-01
-5.46E-01
ene: -5.33E-01 -5.14E-01 -4.88E-01 -4.44E-01 -2.44E-01 -2.12E-01 -9.51E-02
-7.47E-02
ene: -5.13E-02 -3.07E-02 9.70E-03 2.50E-02 1.08E-01 1.28E-01 1.65E-01
1.89E-01
ene: 2.18E-01 2.69E-01 3.35E-01 3.53E-01 3.98E-01 4.18E-01 4.64E-01
5.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 144
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1496E-01 -6.1285E-01 -6.1145E-01 -6.1007E-01 -6.0916E-01 -6.0877E-01
-6.0689E-01 -6.0651E-01 -6.0473E-01 -6.0273E-01 -5.9908E-01 -5.9233E-01
-5.8624E-01 -5.7140E-01 -5.6054E-01 -5.4642E-01 -5.3255E-01 -5.1387E-01
-4.8770E-01 -4.4385E-01 -2.4371E-01 -2.1215E-01 -9.5132E-02 -7.4692E-02
-5.1337E-02 -3.0676E-02 9.6957E-03 2.5007E-02 1.0826E-01 1.2817E-01
1.6499E-01 1.8856E-01 2.1780E-01 2.6864E-01 3.3457E-01 3.5341E-01
3.9812E-01 4.1782E-01 4.6374E-01 5.0335E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 5.92E-01 6.39E-01 6.53E-01 4.67E-01 6.66E-01 6.16E-01 6.09E-01
6.00E-01
res: 5.48E-01 7.26E-01 6.22E-01 5.24E-01 5.80E-01 6.62E-01 5.79E-01
6.72E-01
res: 8.40E-01 6.43E-01 5.33E-01 6.73E-01 7.13E-01 6.72E-01 6.51E-01
6.18E-01
res: 5.90E-01 5.32E-01 4.56E-01 7.43E-01 6.46E-01 6.07E-01 6.00E-01
5.27E-01
res: 5.59E-01 7.05E-01 4.89E-01 5.48E-01 5.79E-01 6.21E-01 5.77E-01
5.53E-01
ene: -5.10E-01 -4.97E-01 -4.84E-01 -4.71E-01 -4.61E-01 -4.41E-01 -4.16E-01
-3.76E-01
ene: -3.62E-01 -3.11E-01 -2.73E-01 -1.49E-01 -7.71E-02 -6.89E-02 -1.19E-02
1.40E-03
ene: 3.32E-02 6.22E-02 7.20E-02 9.65E-02 1.26E-01 1.45E-01 1.67E-01
1.98E-01
ene: 2.16E-01 2.33E-01 2.58E-01 2.66E-01 3.14E-01 3.38E-01 3.73E-01
3.95E-01
ene: 4.20E-01 5.08E-01 5.32E-01 5.91E-01 6.43E-01 6.78E-01 7.16E-01
7.53E-01
res: 1.78E-03 2.66E-03 3.16E-03 3.62E-03 6.18E-03 5.78E-03 7.98E-03
8.25E-03
res: 1.17E-02 1.88E-02 2.00E-02 5.55E-02 9.62E-02 8.56E-02 1.20E-01
9.09E-02
res: 1.25E-01 1.63E-01 1.84E-01 1.14E-01 1.51E-01 2.06E-01 9.43E-02
1.21E-01
res: 1.11E-01 1.09E-01 2.22E-01 1.60E-01 1.29E-01 8.32E-02 1.01E-01
1.15E-01
res: 1.10E-01 1.25E-01 1.39E-01 1.16E-01 1.53E-01 1.51E-01 1.44E-01
1.22E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.08E-01
-6.07E-01
ene: -6.06E-01 -6.04E-01 -6.02E-01 -5.91E-01 -5.86E-01 -5.77E-01 -5.65E-01
-5.51E-01
ene: -5.37E-01 -4.93E-01 -4.75E-01 -4.41E-01 -2.33E-01 -1.70E-01 -7.90E-02
-5.83E-02
ene: -3.72E-02 -7.79E-03 6.81E-03 1.69E-02 7.40E-02 9.26E-02 1.31E-01
1.63E-01
ene: 1.83E-01 2.09E-01 2.71E-01 2.97E-01 3.23E-01 3.74E-01 5.38E-01
6.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 156
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1457E-01 -6.1321E-01 -6.1187E-01 -6.1087E-01 -6.1036E-01 -6.0882E-01
-6.0779E-01 -6.0735E-01 -6.0567E-01 -6.0432E-01 -6.0209E-01 -5.9058E-01
-5.8593E-01 -5.7670E-01 -5.6462E-01 -5.5075E-01 -5.3655E-01 -4.9275E-01
-4.7516E-01 -4.4070E-01 -2.3323E-01 -1.7023E-01 -7.8998E-02 -5.8307E-02
-3.7201E-02 -7.7917E-03 6.8129E-03 1.6864E-02 7.3992E-02 9.2578E-02
1.3143E-01 1.6275E-01 1.8267E-01 2.0896E-01 2.7054E-01 2.9712E-01
3.2349E-01 3.7419E-01 5.3811E-01 6.0486E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 5.72E-01 5.15E-01 5.80E-01 5.00E-01 5.46E-01 5.86E-01 7.01E-01
6.34E-01
res: 6.72E-01 4.73E-01 6.08E-01 6.68E-01 5.88E-01 7.47E-01 7.50E-01
6.74E-01
res: 5.20E-01 6.08E-01 5.29E-01 6.45E-01 5.65E-01 6.62E-01 6.01E-01
7.09E-01
res: 5.86E-01 6.81E-01 5.82E-01 5.98E-01 6.56E-01 4.52E-01 6.05E-01
6.37E-01
res: 5.08E-01 5.47E-01 5.68E-01 5.08E-01 5.49E-01 6.05E-01 6.07E-01
4.81E-01
ene: -5.15E-01 -4.92E-01 -4.79E-01 -4.57E-01 -4.36E-01 -4.27E-01 -3.92E-01
-3.64E-01
ene: -2.84E-01 -2.26E-01 -1.55E-01 -1.18E-01 -4.44E-02 -1.52E-02 1.16E-03
4.22E-02
ene: 5.59E-02 7.62E-02 1.06E-01 1.17E-01 1.46E-01 1.66E-01 1.88E-01
2.14E-01
ene: 2.34E-01 2.42E-01 2.75E-01 2.84E-01 3.31E-01 3.58E-01 3.85E-01
4.48E-01
ene: 4.80E-01 5.25E-01 5.47E-01 5.80E-01 6.11E-01 6.61E-01 6.91E-01
7.61E-01
res: 2.24E-03 2.27E-03 3.00E-03 4.47E-03 5.53E-03 5.55E-03 1.05E-02
9.88E-03
res: 1.74E-02 3.35E-02 4.60E-02 6.69E-02 1.06E-01 8.85E-02 1.48E-01
1.97E-01
res: 9.62E-02 8.49E-02 1.82E-01 1.80E-01 1.35E-01 1.80E-01 1.43E-01
1.19E-01
res: 2.39E-01 4.90E-02 9.97E-02 6.81E-02 1.23E-01 1.06E-01 1.97E-01
9.73E-02
res: 6.27E-02 1.14E-01 1.26E-01 1.16E-01 1.21E-01 1.10E-01 1.69E-01
1.42E-01
ene: -6.14E-01 -6.12E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.05E-01
ene: -6.04E-01 -6.03E-01 -6.00E-01 -5.88E-01 -5.78E-01 -5.69E-01 -5.60E-01
-5.27E-01
ene: -5.13E-01 -4.91E-01 -4.56E-01 -4.40E-01 -2.25E-01 -1.66E-01 -1.06E-01
-6.73E-02
ene: -3.30E-02 -9.41E-03 3.25E-03 3.66E-02 6.82E-02 8.80E-02 1.16E-01
1.31E-01
ene: 1.48E-01 1.94E-01 2.61E-01 3.20E-01 3.52E-01 4.47E-01 5.12E-01
5.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 168
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1428E-01 -6.1226E-01 -6.1194E-01 -6.1051E-01 -6.0923E-01 -6.0814E-01
-6.0706E-01 -6.0547E-01 -6.0401E-01 -6.0324E-01 -6.0024E-01 -5.8790E-01
-5.7784E-01 -5.6903E-01 -5.6002E-01 -5.2712E-01 -5.1283E-01 -4.9140E-01
-4.5644E-01 -4.3999E-01 -2.2518E-01 -1.6554E-01 -1.0580E-01 -6.7294E-02
-3.2960E-02 -9.4101E-03 3.2483E-03 3.6641E-02 6.8222E-02 8.7951E-02
1.1632E-01 1.3124E-01 1.4799E-01 1.9381E-01 2.6062E-01 3.1953E-01
3.5225E-01 4.4663E-01 5.1153E-01 5.5282E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 6.18E-01 6.75E-01 5.31E-01 5.41E-01 5.52E-01 5.63E-01 6.06E-01
5.38E-01
res: 5.95E-01 6.73E-01 6.17E-01 5.25E-01 5.83E-01 6.19E-01 4.87E-01
6.64E-01
res: 5.85E-01 5.85E-01 7.02E-01 6.10E-01 5.58E-01 7.00E-01 5.16E-01
7.83E-01
res: 5.54E-01 5.50E-01 5.15E-01 5.70E-01 4.28E-01 3.68E-01 6.87E-01
5.84E-01
res: 5.91E-01 5.68E-01 7.55E-01 4.45E-01 4.36E-01 5.72E-01 5.10E-01
6.00E-01
ene: -5.10E-01 -4.96E-01 -4.90E-01 -4.77E-01 -4.54E-01 -4.39E-01 -4.08E-01
-3.70E-01
ene: -3.17E-01 -2.02E-01 -1.11E-01 -8.30E-02 -4.97E-02 -1.54E-02 5.83E-03
2.44E-02
ene: 5.12E-02 8.74E-02 1.08E-01 1.32E-01 1.49E-01 1.65E-01 1.91E-01
2.22E-01
ene: 2.38E-01 2.70E-01 2.74E-01 3.35E-01 3.68E-01 3.78E-01 4.13E-01
4.45E-01
ene: 4.63E-01 5.08E-01 5.47E-01 5.81E-01 5.95E-01 6.19E-01 6.70E-01
7.34E-01
res: 2.62E-03 2.74E-03 3.74E-03 3.38E-03 4.90E-03 8.09E-03 9.00E-03
1.02E-02
res: 1.63E-02 3.13E-02 6.74E-02 1.45E-01 1.32E-01 8.36E-02 9.52E-02
9.87E-02
res: 1.56E-01 1.60E-01 1.46E-01 8.28E-02 1.45E-01 2.07E-01 1.44E-01
1.59E-01
res: 8.41E-02 1.37E-01 2.52E-01 1.58E-01 1.44E-01 1.50E-01 1.50E-01
1.50E-01
res: 1.37E-01 1.43E-01 1.74E-01 2.08E-01 1.72E-01 1.25E-01 1.02E-01
9.65E-02
ene: -6.15E-01 -6.14E-01 -6.13E-01 -6.11E-01 -6.09E-01 -6.09E-01 -6.08E-01
-6.06E-01
ene: -6.04E-01 -6.03E-01 -5.98E-01 -5.92E-01 -5.84E-01 -5.70E-01 -5.58E-01
-5.48E-01
ene: -5.35E-01 -5.21E-01 -4.89E-01 -4.51E-01 -2.17E-01 -1.59E-01 -1.35E-01
-8.25E-02
ene: -3.76E-02 -6.13E-03 1.92E-02 3.87E-02 5.42E-02 8.59E-02 1.13E-01
1.50E-01
ene: 1.90E-01 2.24E-01 3.28E-01 3.49E-01 3.89E-01 4.54E-01 4.63E-01
5.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 180
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1525E-01 -6.1403E-01 -6.1313E-01 -6.1105E-01 -6.0944E-01 -6.0865E-01
-6.0783E-01 -6.0620E-01 -6.0420E-01 -6.0315E-01 -5.9826E-01 -5.9202E-01
-5.8423E-01 -5.7025E-01 -5.5768E-01 -5.4777E-01 -5.3480E-01 -5.2094E-01
-4.8920E-01 -4.5123E-01 -2.1691E-01 -1.5909E-01 -1.3468E-01 -8.2486E-02
-3.7555E-02 -6.1324E-03 1.9205E-02 3.8651E-02 5.4236E-02 8.5935E-02
1.1320E-01 1.5029E-01 1.8978E-01 2.2432E-01 3.2804E-01 3.4911E-01
3.8861E-01 4.5425E-01 4.6308E-01 5.2116E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 6.63E-01 6.05E-01 6.52E-01 5.21E-01 5.28E-01 6.01E-01 6.81E-01
6.18E-01
res: 5.44E-01 5.85E-01 6.51E-01 5.93E-01 5.30E-01 5.41E-01 6.10E-01
5.12E-01
res: 5.88E-01 7.17E-01 6.51E-01 6.65E-01 4.88E-01 5.50E-01 5.73E-01
5.22E-01
res: 6.07E-01 5.58E-01 7.23E-01 4.90E-01 4.75E-01 5.37E-01 4.61E-01
5.50E-01
res: 5.59E-01 4.92E-01 6.81E-01 6.35E-01 5.01E-01 5.03E-01 5.76E-01
4.56E-01
ene: -5.23E-01 -5.05E-01 -4.98E-01 -4.93E-01 -4.54E-01 -4.31E-01 -4.14E-01
-3.73E-01
ene: -3.29E-01 -2.43E-01 -1.54E-01 -8.18E-02 -4.11E-02 -1.60E-02 2.70E-02
3.75E-02
ene: 6.50E-02 9.52E-02 1.12E-01 1.23E-01 1.38E-01 1.67E-01 1.96E-01
2.13E-01
ene: 2.48E-01 2.78E-01 3.21E-01 3.43E-01 3.55E-01 3.97E-01 4.26E-01
4.47E-01
ene: 4.72E-01 5.06E-01 5.23E-01 5.49E-01 5.68E-01 6.10E-01 6.26E-01
7.10E-01
res: 2.04E-03 2.99E-03 3.98E-03 2.97E-03 8.67E-03 6.68E-03 7.90E-03
1.09E-02
res: 1.57E-02 2.82E-02 4.18E-02 1.29E-01 1.01E-01 9.19E-02 8.49E-02
6.83E-02
res: 1.44E-01 1.26E-01 1.49E-01 1.25E-01 2.73E-01 2.26E-01 1.25E-01
1.53E-01
res: 1.99E-01 1.45E-01 9.96E-02 1.23E-01 1.47E-01 2.00E-01 1.61E-01
1.81E-01
res: 1.67E-01 1.16E-01 1.34E-01 1.49E-01 1.19E-01 1.38E-01 1.34E-01
1.35E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.09E-01 -6.08E-01
-6.07E-01
ene: -6.05E-01 -6.03E-01 -5.99E-01 -5.87E-01 -5.83E-01 -5.80E-01 -5.69E-01
-5.55E-01
ene: -5.32E-01 -5.13E-01 -5.10E-01 -4.45E-01 -1.87E-01 -1.69E-01 -1.29E-01
-1.05E-01
ene: -2.43E-02 -1.13E-02 2.51E-02 3.44E-02 5.30E-02 7.23E-02 1.05E-01
1.47E-01
ene: 2.15E-01 2.77E-01 2.97E-01 3.47E-01 3.94E-01 4.21E-01 4.68E-01
5.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 192
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1521E-01 -6.1332E-01 -6.1171E-01 -6.1079E-01 -6.0941E-01 -6.0867E-01
-6.0765E-01 -6.0660E-01 -6.0514E-01 -6.0302E-01 -5.9943E-01 -5.8750E-01
-5.8277E-01 -5.7987E-01 -5.6882E-01 -5.5510E-01 -5.3227E-01 -5.1295E-01
-5.0990E-01 -4.4541E-01 -1.8695E-01 -1.6894E-01 -1.2887E-01 -1.0539E-01
-2.4326E-02 -1.1309E-02 2.5112E-02 3.4401E-02 5.2976E-02 7.2258E-02
1.0527E-01 1.4737E-01 2.1527E-01 2.7665E-01 2.9734E-01 3.4688E-01
3.9436E-01 4.2050E-01 4.6784E-01 5.3501E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 5.58E-01 6.98E-01 6.52E-01 5.34E-01 5.62E-01 5.68E-01 5.83E-01
5.40E-01
res: 6.33E-01 5.42E-01 6.10E-01 5.44E-01 5.99E-01 6.04E-01 5.44E-01
5.86E-01
res: 5.34E-01 4.70E-01 6.59E-01 4.67E-01 4.99E-01 4.39E-01 6.70E-01
5.97E-01
res: 5.17E-01 6.13E-01 5.80E-01 5.65E-01 4.21E-01 4.07E-01 4.84E-01
4.26E-01
res: 5.55E-01 5.26E-01 4.67E-01 4.78E-01 4.89E-01 4.36E-01 3.58E-01
3.93E-01
ene: -5.24E-01 -5.11E-01 -5.00E-01 -4.84E-01 -4.56E-01 -4.25E-01 -3.90E-01
-3.76E-01
ene: -2.68E-01 -2.16E-01 -1.67E-01 -1.16E-01 -5.91E-02 -6.83E-03 9.10E-03
4.28E-02
ene: 6.13E-02 9.71E-02 1.16E-01 1.59E-01 1.87E-01 2.02E-01 2.17E-01
2.32E-01
ene: 2.60E-01 3.00E-01 3.16E-01 3.51E-01 3.58E-01 4.08E-01 4.29E-01
4.47E-01
ene: 4.66E-01 5.01E-01 5.41E-01 5.68E-01 6.17E-01 6.39E-01 6.68E-01
6.95E-01
res: 1.64E-03 2.95E-03 3.43E-03 4.86E-03 6.11E-03 6.93E-03 9.06E-03
1.03E-02
res: 2.35E-02 2.37E-02 3.36E-02 6.00E-02 8.57E-02 1.11E-01 1.19E-01
1.50E-01
res: 1.65E-01 1.32E-01 1.14E-01 1.18E-01 1.51E-01 1.58E-01 1.22E-01
1.35E-01
res: 1.97E-01 2.40E-01 1.43E-01 2.38E-01 1.35E-01 9.34E-02 1.00E-01
6.82E-02
res: 1.06E-01 1.07E-01 6.52E-02 1.12E-01 7.14E-02 8.08E-02 4.82E-02
6.93E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.10E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.02E-01 -5.95E-01 -5.88E-01 -5.73E-01 -5.63E-01 -5.56E-01
-5.39E-01
ene: -5.33E-01 -5.06E-01 -4.77E-01 -4.54E-01 -3.30E-01 -2.03E-01 -1.35E-01
-8.15E-02
ene: -5.34E-02 -2.12E-02 4.13E-02 1.09E-01 1.19E-01 1.76E-01 2.23E-01
2.54E-01
ene: 3.11E-01 3.23E-01 3.61E-01 3.87E-01 4.27E-01 4.33E-01 4.74E-01
4.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 204
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1484E-01 -6.1332E-01 -6.1182E-01 -6.1124E-01 -6.1006E-01 -6.0970E-01
-6.0757E-01 -6.0553E-01 -6.0485E-01 -6.0237E-01 -5.9473E-01 -5.8849E-01
-5.7305E-01 -5.6256E-01 -5.5619E-01 -5.3871E-01 -5.3263E-01 -5.0595E-01
-4.7743E-01 -4.5410E-01 -3.3013E-01 -2.0304E-01 -1.3491E-01 -8.1492E-02
-5.3386E-02 -2.1153E-02 4.1286E-02 1.0854E-01 1.1879E-01 1.7571E-01
2.2285E-01 2.5384E-01 3.1062E-01 3.2294E-01 3.6128E-01 3.8746E-01
4.2684E-01 4.3337E-01 4.7425E-01 4.9560E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 5.05E-01 6.63E-01 6.39E-01 5.06E-01 5.49E-01 5.76E-01 6.05E-01
5.07E-01
res: 6.02E-01 5.23E-01 6.04E-01 7.02E-01 5.40E-01 7.88E-01 6.21E-01
7.00E-01
res: 4.33E-01 6.21E-01 4.74E-01 5.15E-01 4.58E-01 4.72E-01 5.48E-01
4.68E-01
res: 5.19E-01 5.00E-01 4.75E-01 4.81E-01 5.38E-01 5.79E-01 5.15E-01
4.35E-01
res: 3.77E-01 4.42E-01 4.16E-01 4.86E-01 4.74E-01 5.73E-01 4.90E-01
4.37E-01
ene: -5.15E-01 -4.98E-01 -4.82E-01 -4.70E-01 -4.57E-01 -4.15E-01 -3.97E-01
-3.40E-01
ene: -2.50E-01 -2.14E-01 -1.92E-01 -1.50E-01 -6.09E-02 -4.58E-02 -8.99E-03
2.25E-02
ene: 5.12E-02 1.02E-01 1.20E-01 1.37E-01 1.68E-01 1.95E-01 2.31E-01
2.52E-01
ene: 2.86E-01 3.12E-01 3.30E-01 3.77E-01 3.98E-01 4.07E-01 4.30E-01
4.51E-01
ene: 4.63E-01 4.93E-01 5.05E-01 5.31E-01 5.51E-01 5.84E-01 6.26E-01
6.76E-01
res: 2.44E-03 3.32E-03 5.24E-03 4.53E-03 5.55E-03 8.44E-03 7.99E-03
1.41E-02
res: 2.05E-02 3.13E-02 3.69E-02 5.13E-02 9.09E-02 9.98E-02 8.37E-02
9.51E-02
res: 1.95E-01 1.36E-01 1.11E-01 1.36E-01 1.50E-01 1.42E-01 1.73E-01
1.63E-01
res: 1.54E-01 1.02E-01 3.52E-01 1.97E-01 1.68E-01 1.75E-01 1.02E-01
1.01E-01
res: 5.32E-02 1.02E-01 6.93E-02 9.37E-02 9.70E-02 1.07E-01 5.48E-02
7.11E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -6.03E-01 -5.99E-01 -5.89E-01 -5.85E-01 -5.75E-01 -5.67E-01
-5.50E-01
ene: -5.31E-01 -5.21E-01 -4.96E-01 -4.35E-01 -3.23E-01 -2.11E-01 -1.74E-01
-7.75E-02
ene: -5.36E-02 -9.79E-03 6.22E-02 9.52E-02 1.51E-01 1.98E-01 2.14E-01
2.47E-01
ene: 2.89E-01 2.99E-01 3.44E-01 3.68E-01 4.13E-01 4.43E-01 4.64E-01
5.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 216
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1469E-01 -6.1268E-01 -6.1202E-01 -6.1101E-01 -6.0996E-01 -6.0857E-01
-6.0745E-01 -6.0562E-01 -6.0449E-01 -6.0286E-01 -5.9871E-01 -5.8868E-01
-5.8455E-01 -5.7538E-01 -5.6662E-01 -5.4994E-01 -5.3074E-01 -5.2103E-01
-4.9625E-01 -4.3546E-01 -3.2314E-01 -2.1097E-01 -1.7399E-01 -7.7502E-02
-5.3577E-02 -9.7861E-03 6.2157E-02 9.5229E-02 1.5072E-01 1.9789E-01
2.1353E-01 2.4654E-01 2.8917E-01 2.9860E-01 3.4398E-01 3.6815E-01
4.1314E-01 4.4282E-01 4.6369E-01 5.0849E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 6.25E-01 6.20E-01 6.06E-01 5.57E-01 5.75E-01 5.62E-01 6.70E-01
6.66E-01
res: 5.55E-01 5.81E-01 5.37E-01 4.89E-01 5.35E-01 5.46E-01 5.12E-01
6.06E-01
res: 4.76E-01 6.47E-01 5.03E-01 5.31E-01 3.61E-01 5.77E-01 5.18E-01
5.32E-01
res: 6.59E-01 5.33E-01 5.30E-01 5.42E-01 5.60E-01 4.75E-01 5.14E-01
3.96E-01
res: 4.39E-01 5.50E-01 4.33E-01 4.64E-01 4.94E-01 4.78E-01 5.49E-01
4.55E-01
ene: -5.18E-01 -5.02E-01 -4.81E-01 -4.71E-01 -4.58E-01 -4.30E-01 -3.98E-01
-3.42E-01
ene: -3.12E-01 -2.43E-01 -1.88E-01 -1.33E-01 -9.79E-02 -5.10E-02 -2.18E-02
1.96E-02
ene: 5.94E-02 7.97E-02 1.02E-01 1.52E-01 1.73E-01 1.96E-01 2.37E-01
2.61E-01
ene: 2.81E-01 2.96E-01 3.43E-01 3.62E-01 3.75E-01 4.04E-01 4.17E-01
4.47E-01
ene: 4.62E-01 4.82E-01 5.11E-01 5.42E-01 5.62E-01 5.96E-01 6.31E-01
6.71E-01
res: 2.24E-03 2.99E-03 3.76E-03 4.35E-03 5.24E-03 6.74E-03 9.25E-03
1.20E-02
res: 1.88E-02 2.85E-02 4.23E-02 6.00E-02 5.69E-02 7.55E-02 5.25E-02
1.12E-01
res: 1.53E-01 1.53E-01 1.86E-01 2.09E-01 1.24E-01 1.65E-01 2.20E-01
2.06E-01
res: 1.95E-01 1.75E-01 1.23E-01 2.25E-01 2.77E-01 1.02E-01 9.16E-02
5.91E-02
res: 4.94E-02 6.77E-02 8.24E-02 9.44E-02 5.75E-02 7.17E-02 8.55E-02
8.52E-02
ene: -6.15E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.06E-01 -6.03E-01 -6.00E-01 -5.92E-01 -5.88E-01 -5.80E-01 -5.73E-01
-5.61E-01
ene: -5.46E-01 -5.30E-01 -5.14E-01 -4.72E-01 -3.11E-01 -2.34E-01 -1.82E-01
-1.01E-01
ene: -4.16E-02 2.82E-02 5.73E-02 1.19E-01 1.64E-01 1.98E-01 2.45E-01
2.64E-01
ene: 2.75E-01 2.89E-01 3.24E-01 3.37E-01 3.87E-01 4.27E-01 4.41E-01
4.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 228
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1478E-01 -6.1390E-01 -6.1195E-01 -6.1054E-01 -6.0955E-01 -6.0831E-01
-6.0749E-01 -6.0621E-01 -6.0574E-01 -6.0342E-01 -6.0016E-01 -5.9197E-01
-5.8758E-01 -5.7975E-01 -5.7266E-01 -5.6095E-01 -5.4584E-01 -5.2974E-01
-5.1366E-01 -4.7209E-01 -3.1100E-01 -2.3393E-01 -1.8189E-01 -1.0101E-01
-4.1638E-02 2.8169E-02 5.7295E-02 1.1851E-01 1.6379E-01 1.9766E-01
2.4509E-01 2.6421E-01 2.7479E-01 2.8852E-01 3.2364E-01 3.3687E-01
3.8749E-01 4.2680E-01 4.4104E-01 4.8216E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 6.23E-01 6.12E-01 6.69E-01 4.26E-01 5.54E-01 5.21E-01 5.51E-01
5.58E-01
res: 5.59E-01 5.63E-01 4.92E-01 6.39E-01 5.47E-01 5.03E-01 6.86E-01
5.07E-01
res: 5.20E-01 6.17E-01 5.35E-01 5.68E-01 6.29E-01 4.66E-01 5.46E-01
4.54E-01
res: 5.65E-01 5.10E-01 5.74E-01 4.67E-01 5.52E-01 4.33E-01 5.93E-01
5.40E-01
res: 5.61E-01 6.09E-01 4.85E-01 6.49E-01 4.91E-01 4.75E-01 5.61E-01
5.23E-01
ene: -5.10E-01 -4.93E-01 -4.77E-01 -4.52E-01 -4.29E-01 -4.14E-01 -3.68E-01
-3.30E-01
ene: -2.65E-01 -2.23E-01 -1.49E-01 -1.06E-01 -6.82E-02 -5.18E-02 -3.41E-02
2.85E-02
ene: 4.32E-02 8.11E-02 1.31E-01 1.55E-01 1.98E-01 2.39E-01 2.64E-01
2.74E-01
ene: 2.80E-01 3.09E-01 3.41E-01 3.57E-01 3.84E-01 4.07E-01 4.16E-01
4.36E-01
ene: 4.71E-01 5.03E-01 5.40E-01 5.60E-01 5.81E-01 6.09E-01 6.22E-01
6.96E-01
res: 2.73E-03 4.11E-03 3.93E-03 5.23E-03 7.87E-03 7.87E-03 1.04E-02
1.59E-02
res: 1.67E-02 3.02E-02 5.47E-02 6.87E-02 6.23E-02 7.02E-02 6.12E-02
1.58E-01
res: 9.56E-02 1.22E-01 1.57E-01 1.62E-01 1.63E-01 2.29E-01 1.46E-01
2.75E-01
res: 1.75E-01 2.10E-01 2.09E-01 1.23E-01 9.34E-02 2.23E-01 8.76E-02
6.92E-02
res: 7.68E-02 6.33E-02 9.31E-02 6.92E-02 7.39E-02 7.37E-02 9.17E-02
6.61E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.10E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -6.02E-01 -5.97E-01 -5.88E-01 -5.84E-01 -5.68E-01 -5.59E-01
-5.51E-01
ene: -5.37E-01 -5.15E-01 -5.01E-01 -4.58E-01 -2.84E-01 -2.53E-01 -1.68E-01
-1.39E-01
ene: -2.66E-02 9.29E-03 1.15E-01 1.50E-01 1.67E-01 1.84E-01 2.45E-01
2.62E-01
ene: 2.79E-01 2.92E-01 3.15E-01 3.41E-01 3.61E-01 3.74E-01 4.02E-01
4.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 240
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1504E-01 -6.1319E-01 -6.1171E-01 -6.1034E-01 -6.0940E-01 -6.0818E-01
-6.0717E-01 -6.0588E-01 -6.0393E-01 -6.0217E-01 -5.9666E-01 -5.8752E-01
-5.8429E-01 -5.6802E-01 -5.5901E-01 -5.5112E-01 -5.3713E-01 -5.1539E-01
-5.0076E-01 -4.5760E-01 -2.8390E-01 -2.5264E-01 -1.6806E-01 -1.3927E-01
-2.6561E-02 9.2869E-03 1.1452E-01 1.4999E-01 1.6746E-01 1.8394E-01
2.4526E-01 2.6166E-01 2.7949E-01 2.9192E-01 3.1471E-01 3.4088E-01
3.6055E-01 3.7444E-01 4.0152E-01 4.5686E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 6.10E-01 5.80E-01 6.08E-01 5.89E-01 6.09E-01 6.10E-01 6.64E-01
4.36E-01
res: 6.63E-01 5.35E-01 5.43E-01 4.94E-01 4.78E-01 4.97E-01 7.22E-01
5.83E-01
res: 6.33E-01 5.27E-01 6.39E-01 5.00E-01 5.38E-01 4.81E-01 6.42E-01
5.61E-01
res: 7.12E-01 5.13E-01 6.65E-01 5.93E-01 5.46E-01 6.07E-01 4.46E-01
4.42E-01
res: 4.17E-01 4.40E-01 5.73E-01 5.56E-01 3.60E-01 4.59E-01 5.27E-01
5.24E-01
ene: -5.18E-01 -4.91E-01 -4.85E-01 -4.75E-01 -4.49E-01 -4.11E-01 -3.83E-01
-3.52E-01
ene: -2.73E-01 -1.85E-01 -1.70E-01 -1.45E-01 -8.07E-02 -3.92E-02 -7.62E-03
3.50E-02
ene: 5.47E-02 9.14E-02 1.17E-01 1.37E-01 1.64E-01 1.81E-01 1.88E-01
2.19E-01
ene: 2.83E-01 2.92E-01 3.37E-01 3.54E-01 3.80E-01 4.21E-01 4.47E-01
4.60E-01
ene: 4.76E-01 5.05E-01 5.37E-01 5.81E-01 6.15E-01 6.48E-01 6.78E-01
7.04E-01
res: 2.57E-03 3.04E-03 2.86E-03 3.62E-03 6.30E-03 9.38E-03 1.22E-02
1.10E-02
res: 1.63E-02 4.61E-02 3.51E-02 4.76E-02 9.45E-02 8.04E-02 1.89E-01
1.86E-01
res: 1.45E-01 1.26E-01 2.12E-01 1.08E-01 1.16E-01 1.82E-01 2.14E-01
1.46E-01
res: 2.79E-01 2.29E-01 3.27E-01 1.35E-01 1.55E-01 1.10E-01 1.22E-01
1.02E-01
res: 1.01E-01 1.01E-01 7.87E-02 1.27E-01 6.12E-02 1.15E-01 1.32E-01
1.31E-01
ene: -6.15E-01 -6.14E-01 -6.11E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.07E-01
-6.06E-01
ene: -6.05E-01 -6.01E-01 -5.94E-01 -5.91E-01 -5.76E-01 -5.72E-01 -5.57E-01
-5.39E-01
ene: -5.21E-01 -5.02E-01 -4.91E-01 -4.43E-01 -3.09E-01 -2.01E-01 -1.25E-01
-6.74E-02
ene: -4.50E-02 -1.56E-02 1.54E-02 7.94E-02 1.06E-01 1.28E-01 1.94E-01
2.26E-01
ene: 2.42E-01 2.62E-01 3.21E-01 3.42E-01 3.90E-01 4.33E-01 4.65E-01
5.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 252
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1475E-01 -6.1398E-01 -6.1143E-01 -6.1103E-01 -6.1006E-01 -6.0950E-01
-6.0672E-01 -6.0632E-01 -6.0511E-01 -6.0050E-01 -5.9447E-01 -5.9076E-01
-5.7617E-01 -5.7218E-01 -5.5741E-01 -5.3896E-01 -5.2132E-01 -5.0157E-01
-4.9126E-01 -4.4282E-01 -3.0892E-01 -2.0140E-01 -1.2537E-01 -6.7391E-02
-4.5049E-02 -1.5598E-02 1.5379E-02 7.9393E-02 1.0634E-01 1.2802E-01
1.9435E-01 2.2625E-01 2.4248E-01 2.6188E-01 3.2052E-01 3.4159E-01
3.8950E-01 4.3342E-01 4.6550E-01 5.2829E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 5.21E-01 5.76E-01 6.07E-01 6.53E-01 5.55E-01 5.71E-01 5.23E-01
5.85E-01
res: 6.38E-01 5.12E-01 6.12E-01 6.11E-01 5.71E-01 4.86E-01 6.81E-01
6.58E-01
res: 5.37E-01 5.40E-01 6.40E-01 5.95E-01 5.76E-01 4.59E-01 5.26E-01
5.33E-01
res: 5.76E-01 6.10E-01 4.50E-01 6.09E-01 4.69E-01 4.11E-01 5.13E-01
6.18E-01
res: 4.14E-01 5.68E-01 4.10E-01 5.89E-01 5.99E-01 5.32E-01 3.80E-01
4.73E-01
ene: -5.05E-01 -4.95E-01 -4.90E-01 -4.70E-01 -4.38E-01 -4.30E-01 -3.87E-01
-3.37E-01
ene: -3.11E-01 -2.25E-01 -1.98E-01 -1.24E-01 -8.86E-02 -6.72E-02 -1.39E-02
1.76E-02
ene: 4.97E-02 7.35E-02 1.11E-01 1.30E-01 1.49E-01 1.72E-01 1.94E-01
2.27E-01
ene: 2.64E-01 2.94E-01 3.10E-01 3.38E-01 3.67E-01 3.87E-01 4.41E-01
4.62E-01
ene: 4.69E-01 5.03E-01 5.23E-01 5.49E-01 6.04E-01 6.11E-01 6.53E-01
6.85E-01
res: 3.29E-03 3.51E-03 3.70E-03 4.97E-03 4.87E-03 7.32E-03 1.06E-02
1.15E-02
res: 1.60E-02 2.50E-02 3.77E-02 5.50E-02 8.40E-02 9.23E-02 9.23E-02
9.69E-02
res: 1.45E-01 1.74E-01 1.47E-01 7.86E-02 1.69E-01 1.47E-01 1.55E-01
6.05E-02
res: 2.14E-01 1.50E-01 1.39E-01 1.16E-01 1.67E-01 2.21E-01 1.50E-01
9.96E-02
res: 1.87E-01 1.08E-01 1.03E-01 1.07E-01 8.06E-02 6.89E-02 1.05E-01
9.02E-02
ene: -6.14E-01 -6.14E-01 -6.12E-01 -6.10E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.07E-01
ene: -6.04E-01 -6.03E-01 -5.99E-01 -5.89E-01 -5.86E-01 -5.75E-01 -5.64E-01
-5.55E-01
ene: -5.33E-01 -5.08E-01 -4.77E-01 -4.42E-01 -2.97E-01 -1.99E-01 -1.60E-01
-5.62E-02
ene: -3.96E-02 4.08E-03 2.86E-02 7.16E-02 1.17E-01 1.40E-01 1.78E-01
2.37E-01
ene: 2.64E-01 2.85E-01 3.34E-01 3.55E-01 4.17E-01 4.53E-01 4.63E-01
5.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 264
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1403E-01 -6.1362E-01 -6.1247E-01 -6.1035E-01 -6.0896E-01 -6.0834E-01
-6.0740E-01 -6.0678E-01 -6.0434E-01 -6.0255E-01 -5.9942E-01 -5.8877E-01
-5.8600E-01 -5.7549E-01 -5.6388E-01 -5.5537E-01 -5.3296E-01 -5.0786E-01
-4.7655E-01 -4.4219E-01 -2.9678E-01 -1.9914E-01 -1.6003E-01 -5.6230E-02
-3.9551E-02 4.0826E-03 2.8647E-02 7.1591E-02 1.1656E-01 1.4015E-01
1.7846E-01 2.3743E-01 2.6390E-01 2.8494E-01 3.3422E-01 3.5539E-01
4.1669E-01 4.5288E-01 4.6329E-01 5.1755E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 5.89E-01 6.29E-01 5.93E-01 5.20E-01 6.00E-01 5.20E-01 6.16E-01
4.55E-01
res: 6.29E-01 5.49E-01 5.51E-01 5.97E-01 5.66E-01 6.83E-01 6.45E-01
6.00E-01
res: 5.74E-01 8.29E-01 6.33E-01 5.21E-01 5.87E-01 4.88E-01 4.62E-01
5.16E-01
res: 5.91E-01 5.40E-01 5.12E-01 5.77E-01 4.54E-01 4.84E-01 6.48E-01
5.29E-01
res: 4.31E-01 4.08E-01 5.09E-01 2.55E-01 5.38E-01 5.42E-01 3.96E-01
4.38E-01
ene: -5.07E-01 -4.90E-01 -4.84E-01 -4.74E-01 -4.56E-01 -4.25E-01 -3.59E-01
-3.45E-01
ene: -3.14E-01 -2.77E-01 -1.75E-01 -1.41E-01 -9.42E-02 -5.11E-02 -1.90E-02
2.63E-02
ene: 6.51E-02 8.19E-02 9.66E-02 1.24E-01 1.41E-01 1.77E-01 2.20E-01
2.44E-01
ene: 2.70E-01 2.96E-01 3.22E-01 3.45E-01 3.60E-01 3.98E-01 4.15E-01
4.32E-01
ene: 4.80E-01 5.00E-01 5.18E-01 5.56E-01 5.75E-01 6.60E-01 6.78E-01
7.43E-01
res: 2.55E-03 3.53E-03 3.92E-03 3.59E-03 5.72E-03 7.01E-03 1.03E-02
1.39E-02
res: 1.44E-02 1.75E-02 5.13E-02 4.84E-02 6.26E-02 1.15E-01 6.92E-02
1.03E-01
res: 1.01E-01 1.23E-01 2.13E-01 1.08E-01 1.88E-01 2.70E-01 1.90E-01
1.49E-01
res: 1.94E-01 2.55E-01 2.70E-01 2.77E-01 1.09E-01 1.08E-01 1.12E-01
1.17E-01
res: 7.32E-02 1.08E-01 1.11E-01 1.06E-01 9.81E-02 7.90E-02 6.19E-02
1.04E-01
ene: -6.15E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.03E-01 -6.00E-01 -5.92E-01 -5.84E-01 -5.79E-01 -5.68E-01
-5.58E-01
ene: -5.33E-01 -5.31E-01 -5.03E-01 -4.68E-01 -2.92E-01 -2.18E-01 -1.68E-01
-9.15E-02
ene: -3.41E-02 2.32E-02 5.73E-02 6.93E-02 1.12E-01 1.56E-01 1.74E-01
2.29E-01
ene: 2.66E-01 3.20E-01 3.43E-01 3.53E-01 3.89E-01 4.13E-01 4.58E-01
4.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 276
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1487E-01 -6.1374E-01 -6.1245E-01 -6.1149E-01 -6.0983E-01 -6.0804E-01
-6.0785E-01 -6.0639E-01 -6.0497E-01 -6.0289E-01 -5.9999E-01 -5.9184E-01
-5.8436E-01 -5.7887E-01 -5.6784E-01 -5.5831E-01 -5.3344E-01 -5.3081E-01
-5.0349E-01 -4.6818E-01 -2.9202E-01 -2.1844E-01 -1.6767E-01 -9.1541E-02
-3.4103E-02 2.3202E-02 5.7298E-02 6.9323E-02 1.1215E-01 1.5610E-01
1.7419E-01 2.2947E-01 2.6579E-01 3.1964E-01 3.4253E-01 3.5311E-01
3.8944E-01 4.1308E-01 4.5765E-01 4.9709E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 5.75E-01 5.62E-01 5.74E-01 6.31E-01 5.64E-01 5.27E-01 5.23E-01
6.57E-01
res: 5.07E-01 6.77E-01 5.52E-01 8.09E-01 4.75E-01 6.48E-01 4.75E-01
5.96E-01
res: 5.81E-01 5.39E-01 5.70E-01 5.14E-01 5.86E-01 6.42E-01 6.85E-01
5.66E-01
res: 4.87E-01 6.92E-01 5.10E-01 6.42E-01 5.32E-01 4.51E-01 4.24E-01
5.36E-01
res: 3.79E-01 5.72E-01 5.10E-01 5.56E-01 3.80E-01 5.87E-01 3.73E-01
4.36E-01
ene: -5.21E-01 -4.95E-01 -4.82E-01 -4.76E-01 -4.58E-01 -4.14E-01 -3.84E-01
-2.87E-01
ene: -2.25E-01 -1.65E-01 -1.23E-01 -8.12E-02 -6.45E-02 -1.66E-02 -1.56E-03
3.89E-02
ene: 7.98E-02 8.80E-02 1.28E-01 1.47E-01 1.72E-01 2.00E-01 2.29E-01
2.54E-01
ene: 2.67E-01 3.03E-01 3.23E-01 3.52E-01 3.71E-01 3.98E-01 4.04E-01
4.31E-01
ene: 4.51E-01 4.73E-01 5.22E-01 5.58E-01 5.97E-01 6.28E-01 6.52E-01
6.82E-01
res: 1.99E-03 3.72E-03 4.79E-03 2.88E-03 5.31E-03 7.78E-03 1.08E-02
1.75E-02
res: 3.04E-02 5.04E-02 6.16E-02 6.52E-02 8.63E-02 6.43E-02 1.08E-01
6.95E-02
res: 1.26E-01 2.54E-01 1.74E-01 1.82E-01 1.26E-01 1.21E-01 2.20E-01
1.18E-01
res: 3.08E-01 2.25E-01 1.02E-01 1.68E-01 1.19E-01 2.57E-01 1.70E-01
9.21E-02
res: 8.09E-02 7.87E-02 7.08E-02 9.45E-02 6.99E-02 1.17E-01 9.25E-02
8.63E-02
ene: -6.14E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.07E-01 -6.06E-01
-6.05E-01
ene: -6.03E-01 -6.02E-01 -5.95E-01 -5.84E-01 -5.80E-01 -5.77E-01 -5.68E-01
-5.45E-01
ene: -5.42E-01 -5.17E-01 -5.03E-01 -4.55E-01 -2.72E-01 -2.37E-01 -1.56E-01
-1.11E-01
ene: -1.76E-02 2.93E-03 6.66E-02 8.97E-02 1.26E-01 1.65E-01 1.86E-01
2.32E-01
ene: 2.72E-01 3.07E-01 3.37E-01 3.45E-01 4.05E-01 4.32E-01 4.55E-01
4.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 288
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1393E-01 -6.1224E-01 -6.1105E-01 -6.0981E-01 -6.0830E-01 -6.0736E-01
-6.0640E-01 -6.0521E-01 -6.0304E-01 -6.0250E-01 -5.9464E-01 -5.8376E-01
-5.7991E-01 -5.7665E-01 -5.6762E-01 -5.4452E-01 -5.4177E-01 -5.1690E-01
-5.0273E-01 -4.5514E-01 -2.7227E-01 -2.3745E-01 -1.5610E-01 -1.1054E-01
-1.7635E-02 2.9328E-03 6.6625E-02 8.9713E-02 1.2583E-01 1.6500E-01
1.8586E-01 2.3241E-01 2.7198E-01 3.0688E-01 3.3718E-01 3.4496E-01
4.0473E-01 4.3185E-01 4.5510E-01 4.8842E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 6.39E-01 5.13E-01 5.27E-01 5.09E-01 5.23E-01 6.16E-01 7.26E-01
6.80E-01
res: 7.09E-01 6.79E-01 6.75E-01 6.95E-01 5.56E-01 6.07E-01 4.53E-01
5.82E-01
res: 5.78E-01 7.36E-01 6.22E-01 5.50E-01 6.36E-01 5.38E-01 6.37E-01
5.74E-01
res: 5.77E-01 6.14E-01 6.49E-01 4.08E-01 5.78E-01 4.64E-01 6.04E-01
5.13E-01
res: 4.68E-01 5.74E-01 5.36E-01 5.23E-01 5.95E-01 3.86E-01 4.41E-01
4.81E-01
ene: -5.10E-01 -4.93E-01 -4.71E-01 -4.61E-01 -4.41E-01 -4.07E-01 -3.83E-01
-3.39E-01
ene: -2.94E-01 -2.48E-01 -2.02E-01 -9.95E-02 -8.50E-02 -4.54E-02 -4.17E-03
3.58E-02
ene: 5.32E-02 7.20E-02 1.03E-01 1.29E-01 1.62E-01 1.75E-01 1.86E-01
2.19E-01
ene: 2.55E-01 2.81E-01 2.92E-01 3.30E-01 3.46E-01 3.56E-01 3.85E-01
4.29E-01
ene: 4.58E-01 4.75E-01 5.04E-01 5.83E-01 6.20E-01 6.64E-01 6.80E-01
7.21E-01
res: 2.20E-03 3.02E-03 4.52E-03 5.29E-03 5.87E-03 5.65E-03 1.30E-02
1.17E-02
res: 1.52E-02 2.34E-02 4.09E-02 9.55E-02 6.02E-02 8.10E-02 1.13E-01
2.01E-01
res: 1.21E-01 1.61E-01 1.58E-01 9.22E-02 1.13E-01 1.81E-01 1.05E-01
1.00E-01
res: 1.77E-01 1.05E-01 2.03E-01 1.52E-01 9.57E-02 1.83E-01 1.08E-01
1.73E-01
res: 9.56E-02 1.87E-01 1.20E-01 1.29E-01 1.36E-01 1.04E-01 9.43E-02
1.35E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -6.01E-01 -6.00E-01 -5.89E-01 -5.83E-01 -5.74E-01 -5.63E-01
-5.33E-01
ene: -5.22E-01 -5.01E-01 -4.66E-01 -3.91E-01 -2.77E-01 -1.63E-01 -9.52E-02
-8.27E-02
ene: -4.27E-02 -1.78E-02 1.82E-02 5.32E-02 8.13E-02 9.48E-02 1.50E-01
1.78E-01
ene: 2.08E-01 2.46E-01 2.97E-01 3.18E-01 3.87E-01 4.09E-01 4.79E-01
5.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 300
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1463E-01 -6.1349E-01 -6.1220E-01 -6.1122E-01 -6.1024E-01 -6.0804E-01
-6.0714E-01 -6.0602E-01 -6.0410E-01 -6.0121E-01 -6.0009E-01 -5.8876E-01
-5.8336E-01 -5.7439E-01 -5.6290E-01 -5.3348E-01 -5.2196E-01 -5.0142E-01
-4.6558E-01 -3.9112E-01 -2.7722E-01 -1.6302E-01 -9.5210E-02 -8.2687E-02
-4.2748E-02 -1.7808E-02 1.8201E-02 5.3235E-02 8.1308E-02 9.4819E-02
1.5001E-01 1.7756E-01 2.0844E-01 2.4641E-01 2.9747E-01 3.1841E-01
3.8741E-01 4.0913E-01 4.7936E-01 5.8379E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 5.44E-01 6.40E-01 6.05E-01 5.53E-01 6.65E-01 4.44E-01 6.03E-01
6.35E-01
res: 6.56E-01 5.45E-01 7.30E-01 5.72E-01 6.31E-01 6.51E-01 7.19E-01
5.73E-01
res: 6.78E-01 6.49E-01 5.80E-01 5.34E-01 4.42E-01 4.96E-01 4.48E-01
6.10E-01
res: 6.30E-01 5.84E-01 5.71E-01 4.47E-01 5.66E-01 5.71E-01 7.13E-01
5.36E-01
res: 4.30E-01 4.00E-01 4.67E-01 5.59E-01 4.66E-01 4.68E-01 5.39E-01
5.12E-01
ene: -5.12E-01 -5.06E-01 -4.92E-01 -4.74E-01 -4.68E-01 -4.61E-01 -4.09E-01
-3.84E-01
ene: -3.04E-01 -1.67E-01 -1.50E-01 -1.06E-01 -7.15E-02 -1.33E-02 -5.68E-03
2.52E-02
ene: 4.55E-02 7.88E-02 1.03E-01 1.30E-01 1.50E-01 1.68E-01 1.86E-01
2.14E-01
ene: 2.28E-01 2.70E-01 3.09E-01 3.25E-01 3.34E-01 3.45E-01 3.77E-01
4.22E-01
ene: 4.38E-01 4.86E-01 5.51E-01 5.90E-01 6.22E-01 6.30E-01 7.05E-01
7.25E-01
res: 1.86E-03 1.99E-03 2.97E-03 4.73E-03 4.83E-03 5.31E-03 7.82E-03
1.00E-02
res: 1.57E-02 4.54E-02 4.03E-02 6.44E-02 9.63E-02 9.90E-02 9.83E-02
8.81E-02
res: 2.01E-01 1.65E-01 2.11E-01 1.37E-01 1.72E-01 1.17E-01 1.34E-01
1.87E-01
res: 1.49E-01 8.48E-02 2.22E-01 1.96E-01 1.67E-01 8.31E-02 9.71E-02
1.42E-01
res: 8.67E-02 1.41E-01 8.77E-02 1.12E-01 1.27E-01 1.71E-01 1.52E-01
9.74E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.03E-01 -6.00E-01 -5.86E-01 -5.82E-01 -5.70E-01 -5.59E-01
-5.35E-01
ene: -5.20E-01 -5.11E-01 -4.78E-01 -3.95E-01 -2.66E-01 -1.71E-01 -1.15E-01
-7.25E-02
ene: -2.14E-02 -1.60E-03 1.79E-02 3.71E-02 8.50E-02 1.21E-01 1.52E-01
1.73E-01
ene: 1.99E-01 2.54E-01 2.96E-01 3.34E-01 3.78E-01 4.49E-01 4.82E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 312
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1496E-01 -6.1289E-01 -6.1152E-01 -6.1101E-01 -6.0972E-01 -6.0896E-01
-6.0808E-01 -6.0614E-01 -6.0455E-01 -6.0283E-01 -5.9997E-01 -5.8588E-01
-5.8225E-01 -5.7000E-01 -5.5940E-01 -5.3491E-01 -5.1951E-01 -5.1148E-01
-4.7830E-01 -3.9454E-01 -2.6576E-01 -1.7117E-01 -1.1469E-01 -7.2543E-02
-2.1404E-02 -1.6003E-03 1.7875E-02 3.7066E-02 8.4988E-02 1.2143E-01
1.5193E-01 1.7287E-01 1.9857E-01 2.5401E-01 2.9641E-01 3.3398E-01
3.7809E-01 4.4927E-01 4.8167E-01 5.4296E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 6.99E-01 5.10E-01 6.43E-01 5.59E-01 7.83E-01 5.75E-01 5.98E-01
6.74E-01
res: 5.84E-01 5.34E-01 5.83E-01 5.80E-01 5.35E-01 6.08E-01 7.11E-01
5.30E-01
res: 6.33E-01 5.55E-01 6.37E-01 6.20E-01 5.65E-01 5.36E-01 5.79E-01
4.46E-01
res: 6.25E-01 5.55E-01 5.41E-01 7.26E-01 4.73E-01 6.32E-01 6.21E-01
6.53E-01
res: 6.67E-01 4.76E-01 4.12E-01 5.53E-01 5.08E-01 5.25E-01 4.92E-01
5.33E-01
ene: -5.15E-01 -5.07E-01 -4.84E-01 -4.67E-01 -4.48E-01 -4.22E-01 -4.01E-01
-3.82E-01
ene: -3.52E-01 -2.83E-01 -2.07E-01 -1.25E-01 -8.49E-02 -4.88E-02 -2.55E-02
8.82E-03
ene: 3.91E-02 6.17E-02 9.07E-02 1.23E-01 1.52E-01 1.77E-01 1.92E-01
2.08E-01
ene: 2.29E-01 2.51E-01 2.92E-01 3.15E-01 3.37E-01 3.80E-01 4.12E-01
4.35E-01
ene: 4.68E-01 5.05E-01 5.24E-01 5.48E-01 5.89E-01 6.21E-01 6.77E-01
7.01E-01
res: 2.38E-03 3.19E-03 3.81E-03 5.61E-03 6.08E-03 6.85E-03 9.68E-03
1.05E-02
res: 1.36E-02 1.66E-02 3.28E-02 7.42E-02 6.03E-02 1.04E-01 9.57E-02
1.72E-01
res: 1.81E-01 1.56E-01 9.54E-02 2.26E-01 1.21E-01 2.00E-01 1.57E-01
1.07E-01
res: 1.70E-01 1.93E-01 2.28E-01 1.32E-01 1.27E-01 1.67E-01 1.99E-01
1.61E-01
res: 1.12E-01 1.36E-01 8.14E-02 1.39E-01 8.40E-02 1.33E-01 1.18E-01
1.09E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.08E-01
-6.07E-01
ene: -6.05E-01 -6.03E-01 -6.02E-01 -5.91E-01 -5.81E-01 -5.77E-01 -5.66E-01
-5.62E-01
ene: -5.30E-01 -5.17E-01 -4.82E-01 -4.46E-01 -2.59E-01 -1.87E-01 -1.38E-01
-8.15E-02
ene: -5.66E-02 -1.90E-02 2.92E-02 4.87E-02 9.25E-02 1.18E-01 1.55E-01
2.01E-01
ene: 2.41E-01 2.90E-01 3.10E-01 3.54E-01 3.71E-01 4.19E-01 4.58E-01
5.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 324
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1489E-01 -6.1322E-01 -6.1227E-01 -6.1092E-01 -6.1023E-01 -6.0860E-01
-6.0754E-01 -6.0701E-01 -6.0484E-01 -6.0331E-01 -6.0216E-01 -5.9144E-01
-5.8057E-01 -5.7672E-01 -5.6642E-01 -5.6211E-01 -5.3046E-01 -5.1744E-01
-4.8171E-01 -4.4572E-01 -2.5934E-01 -1.8686E-01 -1.3829E-01 -8.1508E-02
-5.6609E-02 -1.8993E-02 2.9241E-02 4.8660E-02 9.2485E-02 1.1769E-01
1.5532E-01 2.0102E-01 2.4093E-01 2.9009E-01 3.1000E-01 3.5359E-01
3.7058E-01 4.1873E-01 4.5820E-01 5.2571E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 5.51E-01 6.21E-01 5.63E-01 5.74E-01 5.09E-01 5.97E-01 5.53E-01
5.52E-01
res: 5.56E-01 6.22E-01 5.78E-01 5.31E-01 6.66E-01 6.74E-01 5.66E-01
5.45E-01
res: 6.12E-01 6.40E-01 4.88E-01 5.96E-01 6.34E-01 4.44E-01 6.00E-01
5.72E-01
res: 6.03E-01 5.12E-01 6.59E-01 4.78E-01 5.17E-01 5.65E-01 6.01E-01
5.55E-01
res: 6.52E-01 5.77E-01 5.22E-01 5.06E-01 4.12E-01 5.08E-01 6.31E-01
5.24E-01
ene: -5.18E-01 -4.95E-01 -4.90E-01 -4.79E-01 -4.52E-01 -4.16E-01 -3.99E-01
-3.71E-01
ene: -2.82E-01 -2.63E-01 -1.30E-01 -7.26E-02 -4.16E-02 -8.95E-03 2.32E-02
5.21E-02
ene: 7.58E-02 1.02E-01 1.24E-01 1.37E-01 1.50E-01 2.04E-01 2.12E-01
2.28E-01
ene: 2.68E-01 2.94E-01 3.09E-01 3.45E-01 3.62E-01 3.82E-01 4.04E-01
4.40E-01
ene: 4.66E-01 5.00E-01 5.40E-01 5.63E-01 5.84E-01 6.23E-01 6.60E-01
7.02E-01
res: 2.06E-03 3.65E-03 3.31E-03 4.94E-03 5.62E-03 9.00E-03 9.31E-03
1.17E-02
res: 1.61E-02 1.72E-02 8.08E-02 8.18E-02 8.63E-02 1.22E-01 1.21E-01
1.61E-01
res: 1.50E-01 1.59E-01 1.34E-01 1.22E-01 1.19E-01 1.67E-01 2.26E-01
9.44E-02
res: 1.51E-01 9.01E-02 1.21E-01 1.19E-01 1.77E-01 1.19E-01 9.35E-02
1.85E-01
res: 1.12E-01 1.27E-01 1.03E-01 1.29E-01 1.36E-01 1.09E-01 1.43E-01
6.53E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.07E-01
-6.06E-01
ene: -6.05E-01 -6.03E-01 -5.90E-01 -5.87E-01 -5.82E-01 -5.66E-01 -5.50E-01
-5.25E-01
ene: -5.14E-01 -4.74E-01 -4.57E-01 -4.17E-01 -2.37E-01 -2.07E-01 -1.16E-01
-8.40E-02
ene: -4.05E-02 -9.74E-03 3.83E-02 6.37E-02 7.95E-02 1.05E-01 1.68E-01
2.11E-01
ene: 2.27E-01 2.53E-01 3.03E-01 3.48E-01 4.02E-01 4.11E-01 4.73E-01
5.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 336
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1502E-01 -6.1330E-01 -6.1215E-01 -6.1119E-01 -6.0985E-01 -6.0859E-01
-6.0709E-01 -6.0646E-01 -6.0486E-01 -6.0294E-01 -5.9049E-01 -5.8706E-01
-5.8166E-01 -5.6622E-01 -5.4965E-01 -5.2502E-01 -5.1426E-01 -4.7377E-01
-4.5680E-01 -4.1693E-01 -2.3680E-01 -2.0657E-01 -1.1628E-01 -8.3999E-02
-4.0452E-02 -9.7441E-03 3.8253E-02 6.3700E-02 7.9455E-02 1.0529E-01
1.6785E-01 2.1071E-01 2.2747E-01 2.5347E-01 3.0349E-01 3.4768E-01
4.0210E-01 4.1093E-01 4.7299E-01 5.0933E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 6.47E-01 6.03E-01 5.02E-01 5.45E-01 5.57E-01 5.57E-01 6.48E-01
5.64E-01
res: 5.62E-01 6.74E-01 5.51E-01 6.16E-01 5.61E-01 5.34E-01 7.45E-01
5.22E-01
res: 7.02E-01 7.10E-01 6.25E-01 6.60E-01 6.06E-01 7.33E-01 7.21E-01
6.88E-01
res: 5.83E-01 6.04E-01 6.52E-01 5.81E-01 4.94E-01 7.34E-01 5.12E-01
3.69E-01
res: 4.57E-01 5.34E-01 5.56E-01 4.42E-01 5.37E-01 4.45E-01 4.85E-01
5.22E-01
ene: -5.07E-01 -5.03E-01 -4.94E-01 -4.77E-01 -4.53E-01 -4.32E-01 -3.93E-01
-3.70E-01
ene: -3.29E-01 -3.17E-01 -2.68E-01 -9.80E-02 -9.21E-02 -4.45E-02 7.86E-03
1.98E-02
ene: 6.43E-02 8.65E-02 1.11E-01 1.30E-01 1.42E-01 1.64E-01 1.85E-01
2.03E-01
ene: 2.17E-01 2.38E-01 2.68E-01 2.93E-01 3.26E-01 3.47E-01 3.76E-01
4.16E-01
ene: 4.73E-01 5.08E-01 5.55E-01 5.98E-01 6.34E-01 6.84E-01 7.15E-01
7.82E-01
res: 2.52E-03 2.46E-03 3.23E-03 5.06E-03 4.57E-03 5.57E-03 9.24E-03
1.31E-02
res: 1.57E-02 1.49E-02 2.41E-02 1.04E-01 8.31E-02 9.65E-02 1.10E-01
9.17E-02
res: 1.21E-01 1.61E-01 2.10E-01 1.11E-01 1.54E-01 1.68E-01 1.74E-01
2.46E-01
res: 1.74E-01 1.20E-01 1.60E-01 7.79E-02 1.93E-01 1.06E-01 7.95E-02
1.78E-01
res: 1.24E-01 9.38E-02 1.50E-01 1.16E-01 1.40E-01 1.82E-01 1.33E-01
1.02E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.05E-01 -6.04E-01 -6.04E-01 -5.90E-01 -5.75E-01 -5.71E-01 -5.58E-01
-5.32E-01
ene: -5.10E-01 -4.93E-01 -4.68E-01 -4.21E-01 -2.21E-01 -1.71E-01 -1.11E-01
-5.96E-02
ene: -3.35E-02 6.87E-03 1.97E-02 3.51E-02 6.72E-02 8.31E-02 1.12E-01
1.38E-01
ene: 1.96E-01 2.25E-01 2.80E-01 3.02E-01 3.60E-01 4.39E-01 5.10E-01
5.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 348
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1478E-01 -6.1334E-01 -6.1234E-01 -6.1076E-01 -6.0974E-01 -6.0797E-01
-6.0668E-01 -6.0596E-01 -6.0519E-01 -6.0435E-01 -6.0353E-01 -5.8950E-01
-5.7536E-01 -5.7058E-01 -5.5800E-01 -5.3226E-01 -5.1029E-01 -4.9339E-01
-4.6811E-01 -4.2052E-01 -2.2100E-01 -1.7111E-01 -1.1057E-01 -5.9582E-02
-3.3525E-02 6.8671E-03 1.9674E-02 3.5139E-02 6.7241E-02 8.3053E-02
1.1183E-01 1.3794E-01 1.9605E-01 2.2540E-01 2.8020E-01 3.0228E-01
3.6013E-01 4.3852E-01 5.1044E-01 5.5225E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 6.20E-01 4.99E-01 4.88E-01 5.87E-01 6.06E-01 5.14E-01 6.82E-01
5.46E-01
res: 6.69E-01 6.40E-01 5.69E-01 6.36E-01 5.89E-01 7.10E-01 6.67E-01
5.54E-01
res: 6.10E-01 5.73E-01 6.36E-01 5.85E-01 5.41E-01 7.72E-01 5.75E-01
5.40E-01
res: 4.94E-01 6.12E-01 6.08E-01 6.29E-01 7.12E-01 6.33E-01 5.48E-01
4.97E-01
res: 5.05E-01 6.73E-01 6.12E-01 5.67E-01 3.80E-01 5.07E-01 5.32E-01
3.59E-01
ene: -5.17E-01 -5.00E-01 -4.87E-01 -4.78E-01 -4.64E-01 -4.50E-01 -4.22E-01
-3.52E-01
ene: -2.99E-01 -2.22E-01 -1.47E-01 -9.98E-02 -5.62E-02 -4.20E-02 4.24E-03
2.30E-02
ene: 5.09E-02 8.03E-02 9.49E-02 1.14E-01 1.65E-01 1.70E-01 1.98E-01
2.03E-01
ene: 2.32E-01 2.57E-01 2.80E-01 3.01E-01 3.46E-01 3.83E-01 4.15E-01
4.28E-01
ene: 4.72E-01 5.10E-01 5.37E-01 5.70E-01 6.19E-01 6.52E-01 6.66E-01
7.36E-01
res: 1.91E-03 2.12E-03 2.93E-03 3.95E-03 5.06E-03 5.36E-03 8.53E-03
1.34E-02
res: 2.22E-02 2.90E-02 4.94E-02 8.30E-02 8.81E-02 7.66E-02 1.26E-01
1.00E-01
res: 1.13E-01 1.60E-01 1.57E-01 1.79E-01 1.27E-01 1.70E-01 1.19E-01
1.16E-01
res: 1.38E-01 2.31E-01 2.10E-01 1.92E-01 1.48E-01 3.25E-01 1.19E-01
1.74E-01
res: 1.55E-01 1.59E-01 1.52E-01 1.36E-01 1.29E-01 1.31E-01 1.64E-01
1.36E-01
ene: -6.15E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.03E-01 -6.02E-01 -5.97E-01 -5.88E-01 -5.86E-01 -5.78E-01 -5.66E-01
-5.46E-01
ene: -5.22E-01 -4.95E-01 -4.82E-01 -3.97E-01 -2.21E-01 -1.46E-01 -1.13E-01
-8.00E-02
ene: -4.94E-02 -2.20E-02 1.13E-02 5.57E-02 7.09E-02 1.03E-01 1.22E-01
1.64E-01
ene: 1.88E-01 2.05E-01 2.48E-01 2.93E-01 3.91E-01 4.27E-01 4.94E-01
5.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 360
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1494E-01 -6.1387E-01 -6.1155E-01 -6.1054E-01 -6.0889E-01 -6.0789E-01
-6.0731E-01 -6.0566E-01 -6.0331E-01 -6.0183E-01 -5.9650E-01 -5.8794E-01
-5.8564E-01 -5.7795E-01 -5.6607E-01 -5.4551E-01 -5.2179E-01 -4.9510E-01
-4.8249E-01 -3.9711E-01 -2.2079E-01 -1.4602E-01 -1.1319E-01 -7.9959E-02
-4.9395E-02 -2.1957E-02 1.1318E-02 5.5715E-02 7.0939E-02 1.0272E-01
1.2212E-01 1.6373E-01 1.8774E-01 2.0518E-01 2.4812E-01 2.9292E-01
3.9101E-01 4.2731E-01 4.9359E-01 5.2052E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 5.91E-01 7.42E-01 5.58E-01 5.77E-01 6.14E-01 5.61E-01 6.02E-01
5.69E-01
res: 5.86E-01 6.25E-01 5.89E-01 4.90E-01 5.91E-01 5.26E-01 6.24E-01
5.69E-01
res: 8.21E-01 6.00E-01 5.38E-01 5.87E-01 6.80E-01 6.39E-01 7.45E-01
5.22E-01
res: 5.81E-01 5.97E-01 6.30E-01 6.73E-01 5.58E-01 6.20E-01 6.31E-01
6.42E-01
res: 5.76E-01 5.69E-01 5.27E-01 4.87E-01 4.72E-01 5.52E-01 5.16E-01
5.32E-01
ene: -5.21E-01 -5.04E-01 -4.96E-01 -4.77E-01 -4.70E-01 -4.49E-01 -4.29E-01
-4.08E-01
ene: -3.66E-01 -2.80E-01 -1.76E-01 -9.85E-02 -6.26E-02 -4.13E-02 -5.35E-03
1.96E-02
ene: 4.86E-02 8.35E-02 1.09E-01 1.26E-01 1.52E-01 1.81E-01 2.08E-01
2.13E-01
ene: 2.46E-01 2.76E-01 2.88E-01 3.20E-01 3.37E-01 4.01E-01 4.10E-01
4.54E-01
ene: 4.64E-01 4.94E-01 5.21E-01 5.47E-01 5.80E-01 6.34E-01 6.49E-01
6.70E-01
res: 2.16E-03 2.31E-03 3.16E-03 4.48E-03 5.69E-03 6.06E-03 7.26E-03
7.83E-03
res: 1.54E-02 2.57E-02 3.98E-02 7.11E-02 1.65E-01 7.65E-02 1.23E-01
2.24E-01
res: 2.15E-01 1.38E-01 1.23E-01 1.20E-01 1.62E-01 1.25E-01 1.61E-01
1.58E-01
res: 1.54E-01 7.87E-02 1.96E-01 9.01E-02 1.56E-01 2.22E-01 1.49E-01
2.44E-01
res: 1.23E-01 1.63E-01 1.29E-01 1.50E-01 1.05E-01 1.30E-01 1.08E-01
8.64E-02
ene: -6.16E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.03E-01 -6.02E-01 -5.98E-01 -5.96E-01 -5.90E-01 -5.81E-01 -5.74E-01
-5.60E-01
ene: -5.39E-01 -5.20E-01 -4.78E-01 -4.34E-01 -2.12E-01 -1.52E-01 -1.32E-01
-7.85E-02
ene: -6.48E-02 -2.62E-02 -7.48E-04 4.29E-02 5.44E-02 1.13E-01 1.48E-01
1.76E-01
ene: 2.14E-01 2.21E-01 2.90E-01 3.41E-01 3.97E-01 4.27E-01 4.64E-01
5.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 372
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1607E-01 -6.1370E-01 -6.1243E-01 -6.1140E-01 -6.0987E-01 -6.0834E-01
-6.0726E-01 -6.0604E-01 -6.0301E-01 -6.0221E-01 -5.9845E-01 -5.9551E-01
-5.8963E-01 -5.8128E-01 -5.7351E-01 -5.5995E-01 -5.3871E-01 -5.1991E-01
-4.7849E-01 -4.3443E-01 -2.1183E-01 -1.5160E-01 -1.3179E-01 -7.8478E-02
-6.4802E-02 -2.6225E-02 -7.4770E-04 4.2939E-02 5.4394E-02 1.1339E-01
1.4811E-01 1.7644E-01 2.1407E-01 2.2071E-01 2.9001E-01 3.4141E-01
3.9701E-01 4.2666E-01 4.6386E-01 5.4446E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 5.16E-01 5.16E-01 7.51E-01 6.17E-01 6.91E-01 6.25E-01 5.91E-01
5.94E-01
res: 6.39E-01 6.15E-01 5.91E-01 5.94E-01 5.75E-01 7.32E-01 5.10E-01
5.25E-01
res: 5.30E-01 6.87E-01 6.51E-01 7.51E-01 5.52E-01 6.82E-01 6.67E-01
6.28E-01
res: 6.24E-01 5.27E-01 5.16E-01 5.30E-01 5.18E-01 6.88E-01 5.90E-01
5.68E-01
res: 6.16E-01 5.04E-01 7.48E-01 4.28E-01 5.74E-01 6.05E-01 3.37E-01
5.20E-01
ene: -5.20E-01 -5.09E-01 -4.98E-01 -4.79E-01 -4.71E-01 -4.58E-01 -4.44E-01
-4.11E-01
ene: -3.44E-01 -2.74E-01 -1.39E-01 -8.47E-02 -6.40E-02 -3.26E-02 -1.31E-02
1.62E-02
ene: 4.82E-02 8.34E-02 1.07E-01 1.25E-01 1.38E-01 1.63E-01 2.00E-01
2.13E-01
ene: 2.59E-01 2.82E-01 3.01E-01 3.15E-01 3.51E-01 3.98E-01 4.19E-01
4.28E-01
ene: 4.59E-01 4.96E-01 5.27E-01 5.56E-01 5.78E-01 6.00E-01 6.37E-01
7.12E-01
res: 2.55E-03 2.76E-03 3.94E-03 4.42E-03 4.17E-03 6.44E-03 5.83E-03
1.12E-02
res: 1.58E-02 1.59E-02 7.16E-02 1.22E-01 1.06E-01 7.70E-02 7.86E-02
1.94E-01
res: 1.02E-01 1.37E-01 8.26E-02 1.32E-01 1.57E-01 1.73E-01 1.33E-01
7.75E-02
res: 1.42E-01 1.71E-01 1.62E-01 1.18E-01 1.74E-01 1.29E-01 1.23E-01
1.34E-01
res: 1.02E-01 1.41E-01 1.26E-01 1.30E-01 1.34E-01 1.05E-01 7.41E-02
1.06E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -6.04E-01 -5.93E-01 -5.89E-01 -5.80E-01 -5.74E-01 -5.48E-01
-5.31E-01
ene: -5.27E-01 -5.05E-01 -4.72E-01 -4.57E-01 -1.81E-01 -1.37E-01 -1.27E-01
-1.05E-01
ene: -5.80E-02 -3.25E-02 8.20E-04 2.42E-02 7.16E-02 1.07E-01 1.28E-01
1.74E-01
ene: 2.23E-01 2.92E-01 3.03E-01 3.51E-01 3.74E-01 4.05E-01 4.43E-01
4.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 384
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1470E-01 -6.1251E-01 -6.1180E-01 -6.1124E-01 -6.1010E-01 -6.0855E-01
-6.0741E-01 -6.0571E-01 -6.0426E-01 -6.0366E-01 -5.9325E-01 -5.8906E-01
-5.7999E-01 -5.7357E-01 -5.4809E-01 -5.3139E-01 -5.2671E-01 -5.0480E-01
-4.7164E-01 -4.5653E-01 -1.8132E-01 -1.3724E-01 -1.2745E-01 -1.0477E-01
-5.7972E-02 -3.2486E-02 8.1989E-04 2.4179E-02 7.1597E-02 1.0652E-01
1.2775E-01 1.7431E-01 2.2251E-01 2.9152E-01 3.0300E-01 3.5092E-01
3.7387E-01 4.0548E-01 4.4313E-01 4.5628E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 7.00E-01 5.43E-01 6.48E-01 5.39E-01 6.42E-01 5.08E-01 4.96E-01
4.83E-01
res: 6.53E-01 5.01E-01 5.43E-01 6.05E-01 5.22E-01 5.55E-01 5.35E-01
4.09E-01
res: 4.98E-01 6.30E-01 4.97E-01 5.92E-01 6.43E-01 5.92E-01 6.60E-01
5.24E-01
res: 5.17E-01 6.60E-01 5.64E-01 4.52E-01 4.73E-01 5.54E-01 4.53E-01
5.67E-01
res: 4.38E-01 5.16E-01 5.34E-01 4.86E-01 5.84E-01 4.96E-01 3.78E-01
5.14E-01
ene: -5.07E-01 -4.97E-01 -4.83E-01 -4.63E-01 -4.44E-01 -4.09E-01 -3.42E-01
-3.10E-01
ene: -2.64E-01 -1.86E-01 -1.20E-01 -1.05E-01 -9.77E-02 -5.44E-02 -5.68E-03
2.89E-02
ene: 5.24E-02 7.72E-02 1.00E-01 1.30E-01 1.77E-01 1.99E-01 2.34E-01
2.44E-01
ene: 2.68E-01 3.05E-01 3.52E-01 3.65E-01 3.92E-01 4.02E-01 4.37E-01
4.49E-01
ene: 4.64E-01 5.10E-01 5.29E-01 5.54E-01 5.69E-01 6.04E-01 6.48E-01
6.88E-01
res: 2.25E-03 2.82E-03 4.43E-03 4.38E-03 6.53E-03 6.73E-03 1.52E-02
1.83E-02
res: 1.97E-02 3.14E-02 5.44E-02 5.20E-02 5.23E-02 7.06E-02 9.85E-02
1.14E-01
res: 1.68E-01 2.87E-01 1.47E-01 1.06E-01 1.63E-01 1.08E-01 2.26E-01
9.34E-02
res: 9.75E-02 3.66E-01 3.35E-01 1.70E-01 2.26E-01 7.56E-02 1.83E-01
5.43E-02
res: 1.42E-01 7.25E-02 9.93E-02 6.41E-02 5.29E-02 5.02E-02 8.07E-02
7.51E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.08E-01 -6.08E-01
-6.07E-01
ene: -6.05E-01 -6.02E-01 -5.95E-01 -5.91E-01 -5.88E-01 -5.75E-01 -5.68E-01
-5.58E-01
ene: -5.40E-01 -5.23E-01 -5.04E-01 -4.31E-01 -3.08E-01 -2.45E-01 -1.27E-01
-6.70E-02
ene: -5.43E-02 -1.93E-02 1.63E-02 1.24E-01 1.44E-01 1.78E-01 2.09E-01
2.36E-01
ene: 3.17E-01 3.31E-01 3.52E-01 3.70E-01 3.97E-01 4.28E-01 4.55E-01
4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 396
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1473E-01 -6.1328E-01 -6.1182E-01 -6.1092E-01 -6.0939E-01 -6.0834E-01
-6.0755E-01 -6.0678E-01 -6.0462E-01 -6.0208E-01 -5.9520E-01 -5.9074E-01
-5.8813E-01 -5.7482E-01 -5.6758E-01 -5.5768E-01 -5.4012E-01 -5.2282E-01
-5.0410E-01 -4.3149E-01 -3.0816E-01 -2.4491E-01 -1.2677E-01 -6.6987E-02
-5.4259E-02 -1.9310E-02 1.6279E-02 1.2394E-01 1.4356E-01 1.7779E-01
2.0864E-01 2.3601E-01 3.1748E-01 3.3050E-01 3.5167E-01 3.6997E-01
3.9652E-01 4.2816E-01 4.5468E-01 4.7049E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 6.39E-01 6.12E-01 5.98E-01 7.40E-01 6.54E-01 5.17E-01 4.91E-01
6.38E-01
res: 5.12E-01 5.92E-01 5.76E-01 5.40E-01 5.31E-01 5.58E-01 5.40E-01
5.69E-01
res: 5.22E-01 5.51E-01 5.75E-01 5.24E-01 4.76E-01 6.25E-01 4.54E-01
7.43E-01
res: 3.95E-01 5.20E-01 5.71E-01 3.98E-01 4.04E-01 4.31E-01 5.72E-01
4.85E-01
res: 4.35E-01 3.84E-01 4.33E-01 4.59E-01 5.19E-01 3.25E-01 4.99E-01
4.38E-01
ene: -5.23E-01 -5.14E-01 -4.99E-01 -4.80E-01 -4.47E-01 -4.38E-01 -3.76E-01
-3.40E-01
ene: -2.89E-01 -1.66E-01 -1.34E-01 -1.12E-01 -4.42E-02 -3.39E-02 1.40E-02
2.20E-02
ene: 6.61E-02 9.23E-02 1.27E-01 1.54E-01 1.82E-01 1.93E-01 2.21E-01
2.50E-01
ene: 2.65E-01 2.94E-01 3.19E-01 3.31E-01 3.80E-01 4.12E-01 4.20E-01
4.65E-01
ene: 4.78E-01 4.95E-01 5.25E-01 5.50E-01 5.62E-01 6.06E-01 6.26E-01
6.51E-01
res: 2.24E-03 1.99E-03 3.63E-03 4.95E-03 5.59E-03 7.84E-03 1.21E-02
1.44E-02
res: 1.80E-02 5.49E-02 6.38E-02 4.65E-02 9.57E-02 1.18E-01 1.13E-01
1.15E-01
res: 1.39E-01 1.64E-01 1.17E-01 1.47E-01 1.38E-01 1.08E-01 1.91E-01
1.61E-01
res: 1.94E-01 1.87E-01 1.86E-01 1.78E-01 1.41E-01 1.19E-01 1.67E-01
1.98E-01
res: 9.18E-02 1.06E-01 9.23E-02 8.23E-02 1.12E-01 8.75E-02 7.56E-02
9.56E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.06E-01
-6.05E-01
ene: -6.04E-01 -6.02E-01 -5.98E-01 -5.90E-01 -5.84E-01 -5.77E-01 -5.64E-01
-5.59E-01
ene: -5.40E-01 -5.18E-01 -4.94E-01 -4.57E-01 -3.04E-01 -2.38E-01 -1.66E-01
-1.01E-01
ene: -1.37E-02 9.26E-03 6.25E-02 1.14E-01 1.32E-01 1.87E-01 2.12E-01
2.41E-01
ene: 2.85E-01 3.05E-01 3.30E-01 3.42E-01 3.70E-01 3.99E-01 4.44E-01
5.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 408
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1456E-01 -6.1321E-01 -6.1245E-01 -6.1075E-01 -6.0963E-01 -6.0769E-01
-6.0647E-01 -6.0549E-01 -6.0374E-01 -6.0194E-01 -5.9813E-01 -5.8954E-01
-5.8412E-01 -5.7736E-01 -5.6386E-01 -5.5938E-01 -5.4011E-01 -5.1774E-01
-4.9421E-01 -4.5743E-01 -3.0420E-01 -2.3769E-01 -1.6566E-01 -1.0057E-01
-1.3728E-02 9.2552E-03 6.2507E-02 1.1371E-01 1.3210E-01 1.8679E-01
2.1177E-01 2.4089E-01 2.8497E-01 3.0469E-01 3.3035E-01 3.4182E-01
3.7025E-01 3.9903E-01 4.4409E-01 5.0251E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 5.77E-01 5.20E-01 5.73E-01 6.48E-01 6.68E-01 5.12E-01 6.57E-01
6.16E-01
res: 5.14E-01 5.10E-01 5.71E-01 4.86E-01 5.44E-01 6.40E-01 5.73E-01
4.78E-01
res: 6.49E-01 5.22E-01 5.95E-01 6.70E-01 6.03E-01 5.41E-01 4.71E-01
5.67E-01
res: 4.73E-01 5.57E-01 4.23E-01 4.60E-01 5.05E-01 4.74E-01 6.64E-01
5.91E-01
res: 5.84E-01 4.68E-01 4.03E-01 3.82E-01 4.96E-01 4.94E-01 4.34E-01
4.10E-01
ene: -5.14E-01 -5.00E-01 -4.93E-01 -4.59E-01 -4.52E-01 -4.27E-01 -3.99E-01
-3.46E-01
ene: -2.99E-01 -2.20E-01 -1.93E-01 -1.45E-01 -1.14E-01 -6.85E-02 -2.56E-02
5.69E-03
ene: 5.06E-02 9.49E-02 1.21E-01 1.43E-01 1.61E-01 1.99E-01 2.18E-01
2.36E-01
ene: 2.58E-01 2.98E-01 3.27E-01 3.34E-01 3.58E-01 3.85E-01 3.90E-01
4.28E-01
ene: 4.66E-01 4.95E-01 5.23E-01 5.56E-01 5.80E-01 6.32E-01 6.66E-01
6.93E-01
res: 2.56E-03 2.68E-03 2.67E-03 5.90E-03 5.27E-03 5.88E-03 8.09E-03
1.41E-02
res: 1.55E-02 3.52E-02 3.03E-02 5.90E-02 3.57E-02 8.37E-02 7.01E-02
9.09E-02
res: 7.95E-02 1.24E-01 1.76E-01 2.62E-01 2.10E-01 1.20E-01 1.31E-01
2.38E-01
res: 1.26E-01 3.01E-01 9.18E-02 2.46E-01 2.29E-01 1.12E-01 1.50E-01
8.66E-02
res: 7.92E-02 1.19E-01 9.49E-02 8.72E-02 7.40E-02 5.70E-02 1.02E-01
7.59E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.03E-01 -6.00E-01 -5.92E-01 -5.88E-01 -5.72E-01 -5.63E-01
-5.56E-01
ene: -5.43E-01 -5.26E-01 -5.05E-01 -4.73E-01 -2.94E-01 -2.35E-01 -2.06E-01
-1.34E-01
ene: 3.85E-03 6.77E-02 8.53E-02 1.17E-01 1.47E-01 1.98E-01 2.18E-01
2.46E-01
ene: 2.69E-01 3.10E-01 3.21E-01 3.51E-01 3.71E-01 4.10E-01 4.64E-01
4.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 420
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1465E-01 -6.1299E-01 -6.1153E-01 -6.1093E-01 -6.0955E-01 -6.0794E-01
-6.0754E-01 -6.0588E-01 -6.0469E-01 -6.0259E-01 -5.9955E-01 -5.9187E-01
-5.8821E-01 -5.7220E-01 -5.6294E-01 -5.5627E-01 -5.4329E-01 -5.2619E-01
-5.0536E-01 -4.7256E-01 -2.9396E-01 -2.3457E-01 -2.0608E-01 -1.3417E-01
3.8511E-03 6.7663E-02 8.5333E-02 1.1735E-01 1.4692E-01 1.9759E-01
2.1807E-01 2.4630E-01 2.6885E-01 3.0997E-01 3.2085E-01 3.5077E-01
3.7050E-01 4.1013E-01 4.6419E-01 4.9926E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 6.84E-01 6.68E-01 5.94E-01 5.79E-01 6.23E-01 4.28E-01 6.14E-01
5.62E-01
res: 4.70E-01 4.87E-01 5.80E-01 5.78E-01 4.20E-01 6.15E-01 5.21E-01
6.57E-01
res: 6.82E-01 7.32E-01 5.53E-01 5.64E-01 4.39E-01 4.20E-01 4.73E-01
6.01E-01
res: 5.33E-01 5.33E-01 6.49E-01 5.14E-01 4.12E-01 4.65E-01 4.64E-01
4.19E-01
res: 5.93E-01 4.22E-01 5.12E-01 5.13E-01 3.74E-01 4.00E-01 4.02E-01
5.21E-01
ene: -5.11E-01 -5.05E-01 -4.92E-01 -4.58E-01 -4.48E-01 -4.15E-01 -3.99E-01
-3.43E-01
ene: -3.17E-01 -2.04E-01 -1.36E-01 -1.02E-01 -7.63E-02 -6.68E-02 -3.29E-02
-1.04E-02
ene: 4.77E-02 8.71E-02 1.42E-01 1.56E-01 1.97E-01 2.16E-01 2.44E-01
2.54E-01
ene: 2.73E-01 3.03E-01 3.19E-01 3.46E-01 3.76E-01 3.85E-01 3.94E-01
4.17E-01
ene: 4.43E-01 4.80E-01 5.42E-01 5.52E-01 6.12E-01 6.28E-01 6.74E-01
7.34E-01
res: 2.47E-03 3.26E-03 2.87E-03 5.82E-03 5.87E-03 9.81E-03 8.67E-03
1.31E-02
res: 1.61E-02 4.07E-02 5.99E-02 7.69E-02 6.58E-02 6.56E-02 6.90E-02
7.90E-02
res: 9.64E-02 9.90E-02 2.80E-01 2.64E-01 1.98E-01 1.61E-01 3.48E-01
2.33E-01
res: 1.80E-01 3.61E-01 2.55E-01 9.54E-02 1.01E-01 6.43E-02 7.39E-02
7.68E-02
res: 7.98E-02 8.86E-02 1.00E-01 1.01E-01 1.03E-01 6.88E-02 5.67E-02
8.60E-02
ene: -6.15E-01 -6.14E-01 -6.13E-01 -6.11E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -6.01E-01 -5.96E-01 -5.94E-01 -5.87E-01 -5.81E-01 -5.70E-01
-5.46E-01
ene: -5.32E-01 -5.13E-01 -4.88E-01 -4.65E-01 -2.69E-01 -2.51E-01 -1.91E-01
-1.75E-01
ene: 2.19E-02 4.91E-02 1.21E-01 1.54E-01 1.65E-01 1.80E-01 2.20E-01
2.42E-01
ene: 2.49E-01 2.66E-01 2.93E-01 3.28E-01 3.77E-01 4.26E-01 4.52E-01
4.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 432
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1476E-01 -6.1405E-01 -6.1296E-01 -6.1132E-01 -6.0924E-01 -6.0821E-01
-6.0703E-01 -6.0638E-01 -6.0449E-01 -6.0133E-01 -5.9629E-01 -5.9372E-01
-5.8691E-01 -5.8079E-01 -5.7037E-01 -5.4598E-01 -5.3155E-01 -5.1295E-01
-4.8833E-01 -4.6486E-01 -2.6937E-01 -2.5102E-01 -1.9085E-01 -1.7539E-01
2.1900E-02 4.9071E-02 1.2099E-01 1.5356E-01 1.6491E-01 1.8032E-01
2.2047E-01 2.4192E-01 2.4861E-01 2.6604E-01 2.9339E-01 3.2827E-01
3.7701E-01 4.2576E-01 4.5202E-01 4.8593E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 6.79E-01 5.82E-01 6.09E-01 6.36E-01 5.62E-01 5.51E-01 7.89E-01
5.51E-01
res: 6.59E-01 6.26E-01 5.59E-01 6.40E-01 6.20E-01 5.14E-01 7.16E-01
5.25E-01
res: 6.64E-01 5.87E-01 5.35E-01 6.14E-01 5.18E-01 4.35E-01 5.34E-01
5.23E-01
res: 4.76E-01 5.89E-01 5.34E-01 5.71E-01 5.96E-01 4.08E-01 5.73E-01
5.09E-01
res: 5.97E-01 5.19E-01 4.75E-01 5.21E-01 4.13E-01 4.36E-01 4.29E-01
3.98E-01
ene: -5.18E-01 -5.02E-01 -4.90E-01 -4.77E-01 -4.68E-01 -4.29E-01 -4.00E-01
-3.40E-01
ene: -3.06E-01 -2.34E-01 -1.84E-01 -1.25E-01 -9.55E-02 -3.85E-02 -5.11E-04
3.48E-02
ene: 6.02E-02 8.30E-02 1.14E-01 1.28E-01 1.53E-01 1.92E-01 2.16E-01
2.32E-01
ene: 2.67E-01 2.86E-01 3.06E-01 3.62E-01 3.76E-01 3.95E-01 4.31E-01
4.37E-01
ene: 4.82E-01 4.98E-01 5.39E-01 5.60E-01 5.93E-01 6.20E-01 6.76E-01
7.30E-01
res: 1.76E-03 2.85E-03 3.43E-03 3.84E-03 4.62E-03 6.75E-03 1.00E-02
1.04E-02
res: 1.74E-02 3.59E-02 3.76E-02 5.36E-02 6.39E-02 8.53E-02 2.06E-01
1.31E-01
res: 1.64E-01 1.04E-01 1.50E-01 4.22E-02 1.14E-01 1.96E-01 1.73E-01
1.48E-01
res: 1.41E-01 2.09E-01 1.46E-01 1.62E-01 9.69E-02 3.37E-01 1.14E-01
9.18E-02
res: 7.62E-02 8.79E-02 8.03E-02 1.25E-01 1.19E-01 9.37E-02 7.65E-02
1.00E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -6.01E-01 -5.99E-01 -5.94E-01 -5.85E-01 -5.81E-01 -5.68E-01
-5.47E-01
ene: -5.25E-01 -5.13E-01 -4.95E-01 -4.47E-01 -3.03E-01 -2.27E-01 -1.11E-01
-5.14E-02
ene: -3.99E-02 -1.59E-03 1.55E-02 5.53E-02 9.66E-02 1.72E-01 1.96E-01
2.24E-01
ene: 2.56E-01 2.76E-01 3.20E-01 3.47E-01 4.02E-01 4.38E-01 4.65E-01
4.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 444
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1464E-01 -6.1260E-01 -6.1163E-01 -6.1088E-01 -6.1033E-01 -6.0766E-01
-6.0745E-01 -6.0633E-01 -6.0410E-01 -6.0060E-01 -5.9905E-01 -5.9434E-01
-5.8500E-01 -5.8106E-01 -5.6849E-01 -5.4717E-01 -5.2529E-01 -5.1294E-01
-4.9538E-01 -4.4698E-01 -3.0279E-01 -2.2693E-01 -1.1117E-01 -5.1407E-02
-3.9879E-02 -1.5892E-03 1.5451E-02 5.5335E-02 9.6556E-02 1.7165E-01
1.9574E-01 2.2438E-01 2.5649E-01 2.7591E-01 3.1956E-01 3.4699E-01
4.0206E-01 4.3754E-01 4.6501E-01 4.9286E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 6.24E-01 5.18E-01 5.12E-01 6.26E-01 5.93E-01 5.06E-01 6.57E-01
5.78E-01
res: 5.97E-01 6.22E-01 5.03E-01 4.95E-01 4.71E-01 4.56E-01 5.39E-01
5.68E-01
res: 5.44E-01 5.36E-01 4.69E-01 6.90E-01 5.70E-01 5.48E-01 5.10E-01
5.49E-01
res: 6.76E-01 6.60E-01 4.68E-01 5.52E-01 5.43E-01 4.90E-01 6.33E-01
5.90E-01
res: 5.45E-01 4.65E-01 4.24E-01 5.58E-01 4.82E-01 3.43E-01 3.94E-01
5.52E-01
ene: -5.06E-01 -5.03E-01 -4.85E-01 -4.70E-01 -4.62E-01 -4.39E-01 -3.94E-01
-3.61E-01
ene: -3.16E-01 -2.22E-01 -1.88E-01 -9.00E-02 -6.81E-02 -1.46E-02 1.15E-02
4.89E-02
ene: 6.88E-02 1.06E-01 1.44E-01 1.53E-01 1.75E-01 2.00E-01 2.31E-01
2.43E-01
ene: 2.77E-01 2.97E-01 3.15E-01 3.40E-01 3.53E-01 3.82E-01 4.18E-01
4.42E-01
ene: 4.48E-01 4.88E-01 5.20E-01 5.53E-01 5.82E-01 6.10E-01 6.59E-01
6.74E-01
res: 1.95E-03 2.71E-03 3.50E-03 4.00E-03 4.70E-03 4.48E-03 7.49E-03
1.21E-02
res: 1.62E-02 2.95E-02 4.97E-02 6.15E-02 4.63E-02 1.41E-01 1.11E-01
1.26E-01
res: 1.60E-01 1.03E-01 2.01E-01 2.46E-01 2.36E-01 7.03E-02 2.33E-01
1.60E-01
res: 1.64E-01 2.87E-01 8.38E-02 1.35E-01 2.45E-01 1.20E-01 1.08E-01
1.23E-01
res: 1.32E-01 9.20E-02 8.87E-02 6.93E-02 7.06E-02 6.08E-02 7.94E-02
8.00E-02
ene: -6.15E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -6.02E-01 -5.96E-01 -5.91E-01 -5.73E-01 -5.69E-01 -5.57E-01
-5.52E-01
ene: -5.38E-01 -4.88E-01 -4.42E-01 -4.22E-01 -2.92E-01 -2.24E-01 -1.49E-01
-9.11E-02
ene: -7.53E-03 1.86E-02 4.25E-02 7.72E-02 9.50E-02 1.47E-01 1.63E-01
2.08E-01
ene: 2.35E-01 3.05E-01 3.35E-01 3.68E-01 4.12E-01 4.20E-01 4.79E-01
5.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 456
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1452E-01 -6.1355E-01 -6.1206E-01 -6.1099E-01 -6.0913E-01 -6.0788E-01
-6.0665E-01 -6.0558E-01 -6.0381E-01 -6.0215E-01 -5.9601E-01 -5.9082E-01
-5.7338E-01 -5.6901E-01 -5.5652E-01 -5.5199E-01 -5.3843E-01 -4.8825E-01
-4.4236E-01 -4.2247E-01 -2.9170E-01 -2.2430E-01 -1.4914E-01 -9.1138E-02
-7.5259E-03 1.8621E-02 4.2460E-02 7.7246E-02 9.4960E-02 1.4696E-01
1.6287E-01 2.0820E-01 2.3462E-01 3.0543E-01 3.3469E-01 3.6760E-01
4.1219E-01 4.1964E-01 4.7866E-01 5.0697E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 5.88E-01 5.13E-01 5.52E-01 5.70E-01 5.46E-01 5.86E-01 5.24E-01
5.22E-01
res: 6.24E-01 5.50E-01 4.50E-01 7.46E-01 5.92E-01 5.39E-01 6.05E-01
5.79E-01
res: 6.08E-01 5.99E-01 5.82E-01 5.82E-01 3.79E-01 5.94E-01 6.01E-01
4.99E-01
res: 4.13E-01 6.43E-01 6.20E-01 7.58E-01 5.09E-01 6.21E-01 4.37E-01
5.09E-01
res: 5.39E-01 5.47E-01 4.95E-01 4.81E-01 5.32E-01 4.80E-01 4.32E-01
4.35E-01
ene: -5.17E-01 -4.88E-01 -4.82E-01 -4.66E-01 -4.49E-01 -4.08E-01 -3.85E-01
-3.18E-01
ene: -2.43E-01 -1.88E-01 -1.26E-01 -1.04E-01 -6.82E-02 -4.55E-02 1.23E-02
5.50E-02
ene: 8.52E-02 1.03E-01 1.30E-01 1.55E-01 1.71E-01 1.93E-01 2.10E-01
2.47E-01
ene: 2.66E-01 2.99E-01 3.29E-01 3.59E-01 3.71E-01 3.97E-01 4.15E-01
4.40E-01
ene: 4.59E-01 5.06E-01 5.22E-01 5.52E-01 5.78E-01 6.04E-01 6.31E-01
6.89E-01
res: 2.03E-03 3.70E-03 3.28E-03 4.42E-03 5.75E-03 1.01E-02 7.91E-03
1.43E-02
res: 3.08E-02 5.36E-02 6.50E-02 6.05E-02 9.42E-02 7.82E-02 1.25E-01
9.45E-02
res: 1.42E-01 9.93E-02 2.06E-01 1.85E-01 1.61E-01 1.69E-01 1.82E-01
6.66E-02
res: 2.01E-01 1.94E-01 8.50E-02 2.00E-01 1.16E-01 3.15E-01 1.53E-01
1.79E-01
res: 9.05E-02 1.18E-01 1.17E-01 1.04E-01 7.50E-02 6.07E-02 7.33E-02
6.93E-02
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.10E-01 -6.09E-01 -6.07E-01 -6.06E-01
-6.05E-01
ene: -6.03E-01 -5.99E-01 -5.92E-01 -5.82E-01 -5.76E-01 -5.69E-01 -5.54E-01
-5.38E-01
ene: -5.31E-01 -5.13E-01 -4.82E-01 -4.40E-01 -2.77E-01 -2.20E-01 -1.84E-01
-1.25E-01
ene: 1.18E-02 4.60E-02 7.00E-02 9.77E-02 1.18E-01 1.34E-01 1.52E-01
2.16E-01
ene: 2.38E-01 2.86E-01 3.35E-01 3.66E-01 4.08E-01 4.21E-01 4.36E-01
4.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 468
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1512E-01 -6.1332E-01 -6.1249E-01 -6.0995E-01 -6.0866E-01 -6.0715E-01
-6.0576E-01 -6.0526E-01 -6.0336E-01 -5.9876E-01 -5.9193E-01 -5.8187E-01
-5.7596E-01 -5.6871E-01 -5.5388E-01 -5.3757E-01 -5.3056E-01 -5.1292E-01
-4.8245E-01 -4.3969E-01 -2.7658E-01 -2.2021E-01 -1.8353E-01 -1.2545E-01
1.1777E-02 4.6044E-02 6.9989E-02 9.7708E-02 1.1838E-01 1.3388E-01
1.5220E-01 2.1576E-01 2.3807E-01 2.8629E-01 3.3452E-01 3.6605E-01
4.0772E-01 4.2052E-01 4.3620E-01 4.9874E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 5.82E-01 6.86E-01 5.30E-01 5.72E-01 6.07E-01 5.79E-01 5.20E-01
6.42E-01
res: 5.35E-01 5.99E-01 5.50E-01 5.48E-01 7.17E-01 4.52E-01 5.62E-01
5.76E-01
res: 5.95E-01 6.00E-01 6.35E-01 4.93E-01 6.37E-01 5.58E-01 5.18E-01
5.56E-01
res: 4.31E-01 5.05E-01 5.91E-01 4.83E-01 6.39E-01 5.39E-01 5.40E-01
5.98E-01
res: 4.20E-01 4.40E-01 5.08E-01 5.79E-01 3.64E-01 3.95E-01 4.15E-01
3.99E-01
ene: -5.18E-01 -5.06E-01 -4.92E-01 -4.75E-01 -4.56E-01 -4.16E-01 -3.95E-01
-3.60E-01
ene: -3.08E-01 -2.27E-01 -1.78E-01 -1.01E-01 -7.32E-02 -3.90E-02 -2.36E-02
3.83E-02
ene: 7.07E-02 9.60E-02 1.06E-01 1.33E-01 1.61E-01 1.88E-01 2.09E-01
2.33E-01
ene: 2.49E-01 2.84E-01 3.09E-01 3.34E-01 3.69E-01 3.93E-01 4.02E-01
4.46E-01
ene: 4.70E-01 5.04E-01 5.49E-01 5.59E-01 5.82E-01 6.10E-01 6.79E-01
7.23E-01
res: 2.39E-03 2.72E-03 4.64E-03 4.22E-03 4.42E-03 8.60E-03 7.19E-03
1.13E-02
res: 1.80E-02 3.26E-02 4.54E-02 7.06E-02 5.27E-02 8.21E-02 1.14E-01
1.13E-01
res: 9.71E-02 1.87E-01 1.75E-01 2.06E-01 1.62E-01 2.07E-01 1.63E-01
2.04E-01
res: 1.63E-01 1.37E-01 2.00E-01 1.26E-01 6.85E-02 1.55E-01 1.05E-01
1.01E-01
res: 1.04E-01 1.07E-01 1.19E-01 1.04E-01 9.87E-02 7.98E-02 1.29E-01
6.92E-02
ene: -6.14E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.05E-01
ene: -6.04E-01 -6.03E-01 -5.98E-01 -5.89E-01 -5.80E-01 -5.71E-01 -5.62E-01
-5.47E-01
ene: -5.30E-01 -5.19E-01 -4.86E-01 -4.56E-01 -2.55E-01 -2.36E-01 -1.77E-01
-1.47E-01
ene: 2.85E-02 4.29E-02 9.69E-02 1.03E-01 1.24E-01 1.58E-01 1.83E-01
1.93E-01
ene: 2.71E-01 2.97E-01 3.26E-01 3.34E-01 4.13E-01 4.17E-01 4.67E-01
4.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 480
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1421E-01 -6.1219E-01 -6.1135E-01 -6.1004E-01 -6.0909E-01 -6.0779E-01
-6.0677E-01 -6.0536E-01 -6.0432E-01 -6.0315E-01 -5.9797E-01 -5.8918E-01
-5.7962E-01 -5.7096E-01 -5.6234E-01 -5.4748E-01 -5.2965E-01 -5.1854E-01
-4.8617E-01 -4.5582E-01 -2.5511E-01 -2.3568E-01 -1.7730E-01 -1.4662E-01
2.8458E-02 4.2936E-02 9.6894E-02 1.0257E-01 1.2366E-01 1.5819E-01
1.8302E-01 1.9265E-01 2.7070E-01 2.9670E-01 3.2590E-01 3.3446E-01
4.1288E-01 4.1698E-01 4.6735E-01 4.8939E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 5.07E-01 5.38E-01 5.38E-01 6.24E-01 5.83E-01 5.03E-01 5.89E-01
6.45E-01
res: 5.98E-01 5.57E-01 5.68E-01 6.59E-01 5.69E-01 5.46E-01 5.49E-01
6.51E-01
res: 4.88E-01 5.48E-01 6.68E-01 6.32E-01 6.63E-01 5.83E-01 7.11E-01
4.06E-01
res: 7.00E-01 6.42E-01 6.50E-01 6.18E-01 5.39E-01 6.01E-01 5.49E-01
4.89E-01
res: 5.58E-01 4.51E-01 4.40E-01 5.04E-01 6.81E-01 5.06E-01 3.89E-01
5.70E-01
ene: -5.12E-01 -5.03E-01 -4.80E-01 -4.68E-01 -4.47E-01 -4.30E-01 -4.17E-01
-3.36E-01
ene: -2.97E-01 -2.42E-01 -2.00E-01 -1.10E-01 -6.97E-02 -2.03E-02 3.77E-02
4.55E-02
ene: 7.16E-02 9.65E-02 1.13E-01 1.37E-01 1.47E-01 1.89E-01 2.06E-01
2.49E-01
ene: 2.68E-01 2.81E-01 3.02E-01 3.25E-01 3.98E-01 4.07E-01 4.35E-01
4.44E-01
ene: 4.80E-01 5.06E-01 5.57E-01 5.85E-01 6.08E-01 6.41E-01 6.93E-01
7.66E-01
res: 2.57E-03 3.21E-03 3.15E-03 5.18E-03 6.18E-03 5.15E-03 1.04E-02
1.03E-02
res: 1.34E-02 1.79E-02 3.67E-02 7.52E-02 9.03E-02 1.29E-01 1.31E-01
7.44E-02
res: 1.68E-01 1.49E-01 1.70E-01 2.83E-01 1.46E-01 1.42E-01 1.52E-01
1.73E-01
res: 1.64E-01 2.52E-01 1.20E-01 1.00E-01 1.61E-01 1.26E-01 6.55E-02
1.44E-01
res: 2.39E-01 1.51E-01 1.26E-01 1.64E-01 1.21E-01 1.53E-01 1.36E-01
9.21E-02
ene: -6.15E-01 -6.13E-01 -6.13E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.07E-01
-6.07E-01
ene: -6.04E-01 -6.03E-01 -6.01E-01 -5.86E-01 -5.79E-01 -5.72E-01 -5.56E-01
-5.42E-01
ene: -5.26E-01 -4.72E-01 -4.30E-01 -4.02E-01 -2.56E-01 -1.95E-01 -8.17E-02
-7.40E-02
ene: -3.12E-02 -8.42E-03 1.42E-02 2.89E-02 6.51E-02 1.11E-01 1.79E-01
2.02E-01
ene: 2.12E-01 2.43E-01 2.70E-01 3.24E-01 3.42E-01 4.41E-01 5.05E-01
5.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 492
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1538E-01 -6.1350E-01 -6.1270E-01 -6.1105E-01 -6.0988E-01 -6.0852E-01
-6.0720E-01 -6.0672E-01 -6.0392E-01 -6.0295E-01 -6.0065E-01 -5.8634E-01
-5.7856E-01 -5.7180E-01 -5.5599E-01 -5.4193E-01 -5.2637E-01 -4.7183E-01
-4.2967E-01 -4.0152E-01 -2.5636E-01 -1.9462E-01 -8.1739E-02 -7.4008E-02
-3.1217E-02 -8.4195E-03 1.4177E-02 2.8937E-02 6.5118E-02 1.1100E-01
1.7886E-01 2.0193E-01 2.1240E-01 2.4300E-01 2.6988E-01 3.2396E-01
3.4236E-01 4.4058E-01 5.0477E-01 5.4930E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 6.53E-01 5.96E-01 5.65E-01 5.88E-01 6.31E-01 5.85E-01 5.50E-01
6.46E-01
res: 6.95E-01 5.29E-01 6.14E-01 5.38E-01 6.84E-01 5.88E-01 6.77E-01
6.27E-01
res: 4.99E-01 4.34E-01 5.84E-01 5.63E-01 5.56E-01 6.97E-01 5.60E-01
6.67E-01
res: 4.93E-01 4.92E-01 5.55E-01 5.50E-01 5.25E-01 5.75E-01 4.25E-01
4.72E-01
res: 4.89E-01 4.22E-01 5.49E-01 6.14E-01 4.36E-01 5.98E-01 4.11E-01
5.21E-01
ene: -5.04E-01 -4.94E-01 -4.80E-01 -4.62E-01 -4.56E-01 -4.19E-01 -4.11E-01
-3.34E-01
ene: -2.94E-01 -2.10E-01 -1.54E-01 -1.15E-01 -5.66E-02 -2.57E-02 2.18E-03
2.78E-02
ene: 3.64E-02 7.83E-02 1.10E-01 1.34E-01 1.47E-01 1.92E-01 1.99E-01
2.31E-01
ene: 2.44E-01 2.81E-01 3.20E-01 3.49E-01 3.73E-01 3.92E-01 4.09E-01
4.36E-01
ene: 4.53E-01 5.03E-01 5.20E-01 5.68E-01 5.89E-01 6.11E-01 6.76E-01
7.46E-01
res: 2.32E-03 3.92E-03 3.96E-03 5.36E-03 4.48E-03 8.18E-03 6.40E-03
1.22E-02
res: 2.16E-02 3.15E-02 5.55E-02 7.38E-02 7.52E-02 7.18E-02 1.22E-01
9.01E-02
res: 2.36E-01 1.38E-01 1.77E-01 1.92E-01 1.54E-01 1.37E-01 1.38E-01
2.10E-01
res: 1.92E-01 1.92E-01 2.39E-01 1.12E-01 1.14E-01 1.46E-01 1.52E-01
1.30E-01
res: 1.52E-01 9.17E-02 1.27E-01 9.57E-02 1.24E-01 1.09E-01 1.30E-01
1.06E-01
ene: -6.15E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.07E-01
-6.06E-01
ene: -6.05E-01 -6.03E-01 -5.93E-01 -5.83E-01 -5.80E-01 -5.74E-01 -5.62E-01
-5.51E-01
ene: -5.38E-01 -5.25E-01 -4.89E-01 -4.71E-01 -2.62E-01 -1.96E-01 -1.13E-01
-8.00E-02
ene: -5.35E-02 -7.63E-03 3.65E-02 5.11E-02 8.52E-02 1.23E-01 1.49E-01
1.68E-01
ene: 2.19E-01 2.51E-01 3.14E-01 3.55E-01 4.04E-01 4.33E-01 5.10E-01
5.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 504
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1528E-01 -6.1395E-01 -6.1184E-01 -6.1133E-01 -6.0978E-01 -6.0895E-01
-6.0657E-01 -6.0568E-01 -6.0503E-01 -6.0295E-01 -5.9330E-01 -5.8275E-01
-5.7972E-01 -5.7401E-01 -5.6203E-01 -5.5054E-01 -5.3783E-01 -5.2544E-01
-4.8932E-01 -4.7143E-01 -2.6174E-01 -1.9639E-01 -1.1258E-01 -8.0035E-02
-5.3453E-02 -7.6299E-03 3.6496E-02 5.1058E-02 8.5238E-02 1.2269E-01
1.4853E-01 1.6813E-01 2.1889E-01 2.5130E-01 3.1357E-01 3.5521E-01
4.0436E-01 4.3330E-01 5.1024E-01 5.3863E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 6.08E-01 6.45E-01 5.59E-01 5.70E-01 6.37E-01 5.42E-01 5.44E-01
6.43E-01
res: 5.11E-01 5.37E-01 5.88E-01 6.39E-01 5.21E-01 6.46E-01 5.09E-01
6.77E-01
res: 5.22E-01 6.47E-01 7.26E-01 6.38E-01 6.34E-01 6.12E-01 4.53E-01
5.73E-01
res: 5.64E-01 6.78E-01 5.26E-01 6.03E-01 6.46E-01 6.23E-01 5.28E-01
4.80E-01
res: 3.96E-01 4.61E-01 4.16E-01 4.35E-01 5.41E-01 6.35E-01 3.96E-01
4.98E-01
ene: -5.13E-01 -5.03E-01 -4.93E-01 -4.79E-01 -4.63E-01 -4.28E-01 -4.00E-01
-3.64E-01
ene: -3.38E-01 -2.09E-01 -1.34E-01 -7.26E-02 -3.28E-02 -2.50E-02 1.32E-02
2.63E-02
ene: 5.43E-02 9.07E-02 1.17E-01 1.27E-01 1.54E-01 1.79E-01 2.18E-01
2.48E-01
ene: 2.65E-01 3.03E-01 3.12E-01 3.42E-01 3.76E-01 3.84E-01 4.15E-01
4.40E-01
ene: 4.77E-01 4.97E-01 5.19E-01 5.76E-01 6.21E-01 6.74E-01 6.85E-01
7.34E-01
res: 2.39E-03 3.75E-03 2.84E-03 4.86E-03 5.63E-03 6.14E-03 1.04E-02
9.91E-03
res: 1.43E-02 4.20E-02 6.50E-02 7.57E-02 7.28E-02 9.78E-02 1.09E-01
1.04E-01
res: 7.60E-02 1.88E-01 1.48E-01 1.98E-01 1.29E-01 1.76E-01 2.20E-01
1.83E-01
res: 2.13E-01 2.34E-01 1.57E-01 1.57E-01 9.82E-02 1.64E-01 3.00E-01
9.02E-02
res: 1.21E-01 1.66E-01 1.09E-01 8.01E-02 6.89E-02 1.15E-01 1.32E-01
7.28E-02
ene: -6.14E-01 -6.12E-01 -6.12E-01 -6.11E-01 -6.10E-01 -6.08E-01 -6.07E-01
-6.07E-01
ene: -6.04E-01 -5.99E-01 -5.95E-01 -5.89E-01 -5.79E-01 -5.78E-01 -5.64E-01
-5.54E-01
ene: -5.24E-01 -5.10E-01 -4.83E-01 -4.19E-01 -2.46E-01 -1.85E-01 -1.55E-01
-9.53E-02
ene: -4.43E-02 9.92E-03 5.09E-02 6.71E-02 1.04E-01 1.30E-01 1.47E-01
1.76E-01
ene: 2.36E-01 2.77E-01 3.16E-01 3.42E-01 3.93E-01 4.01E-01 4.63E-01
4.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 516
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1381E-01 -6.1210E-01 -6.1172E-01 -6.1065E-01 -6.0952E-01 -6.0822E-01
-6.0747E-01 -6.0680E-01 -6.0442E-01 -5.9872E-01 -5.9534E-01 -5.8927E-01
-5.7920E-01 -5.7759E-01 -5.6423E-01 -5.5389E-01 -5.2405E-01 -5.1012E-01
-4.8317E-01 -4.1946E-01 -2.4575E-01 -1.8454E-01 -1.5454E-01 -9.5346E-02
-4.4349E-02 9.9249E-03 5.0899E-02 6.7068E-02 1.0425E-01 1.2959E-01
1.4693E-01 1.7581E-01 2.3592E-01 2.7690E-01 3.1632E-01 3.4154E-01
3.9275E-01 4.0093E-01 4.6326E-01 4.9088E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 6.53E-01 6.71E-01 5.56E-01 6.25E-01 5.88E-01 5.20E-01 5.63E-01
6.44E-01
res: 8.16E-01 5.97E-01 5.43E-01 6.20E-01 5.73E-01 7.11E-01 6.32E-01
6.22E-01
res: 5.78E-01 5.81E-01 6.28E-01 4.51E-01 5.44E-01 5.51E-01 6.45E-01
4.35E-01
res: 6.35E-01 6.41E-01 5.94E-01 5.88E-01 5.76E-01 5.57E-01 4.45E-01
6.76E-01
res: 4.14E-01 5.13E-01 4.28E-01 5.89E-01 4.89E-01 4.35E-01 3.77E-01
5.05E-01
ene: -5.28E-01 -5.21E-01 -5.02E-01 -4.83E-01 -4.62E-01 -4.52E-01 -4.24E-01
-3.24E-01
ene: -2.96E-01 -2.35E-01 -1.33E-01 -1.14E-01 -5.05E-02 -2.93E-02 2.59E-02
4.81E-02
ene: 7.70E-02 9.69E-02 1.22E-01 1.54E-01 1.72E-01 2.11E-01 2.25E-01
2.44E-01
ene: 2.66E-01 2.98E-01 3.29E-01 3.47E-01 3.74E-01 3.83E-01 4.04E-01
4.24E-01
ene: 4.59E-01 4.87E-01 5.37E-01 5.70E-01 5.84E-01 6.16E-01 6.51E-01
7.29E-01
res: 2.17E-03 1.80E-03 2.61E-03 3.79E-03 5.98E-03 6.26E-03 8.85E-03
1.49E-02
res: 1.91E-02 3.41E-02 8.59E-02 6.93E-02 1.43E-01 1.36E-01 1.27E-01
6.83E-02
res: 1.26E-01 1.65E-01 1.89E-01 2.11E-01 1.41E-01 1.76E-01 2.74E-01
1.40E-01
res: 1.95E-01 1.69E-01 1.27E-01 1.35E-01 9.25E-02 1.43E-01 1.50E-01
2.12E-01
res: 7.91E-02 1.36E-01 1.38E-01 1.47E-01 1.40E-01 1.22E-01 1.13E-01
1.17E-01
ene: -6.14E-01 -6.13E-01 -6.11E-01 -6.10E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.04E-01
ene: -6.03E-01 -6.00E-01 -5.95E-01 -5.85E-01 -5.74E-01 -5.59E-01 -5.51E-01
-5.37E-01
ene: -5.27E-01 -5.03E-01 -4.90E-01 -4.40E-01 -2.25E-01 -2.05E-01 -1.50E-01
-1.18E-01
ene: -2.82E-02 2.94E-03 3.63E-02 6.02E-02 9.34E-02 1.01E-01 1.81E-01
2.14E-01
ene: 2.46E-01 2.71E-01 2.96E-01 3.45E-01 3.55E-01 3.84E-01 4.21E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 528
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1425E-01 -6.1284E-01 -6.1104E-01 -6.0959E-01 -6.0874E-01 -6.0787E-01
-6.0697E-01 -6.0442E-01 -6.0318E-01 -6.0044E-01 -5.9454E-01 -5.8548E-01
-5.7395E-01 -5.5890E-01 -5.5138E-01 -5.3659E-01 -5.2723E-01 -5.0291E-01
-4.8996E-01 -4.3978E-01 -2.2523E-01 -2.0451E-01 -1.5015E-01 -1.1801E-01
-2.8213E-02 2.9426E-03 3.6306E-02 6.0220E-02 9.3377E-02 1.0136E-01
1.8078E-01 2.1377E-01 2.4572E-01 2.7064E-01 2.9614E-01 3.4509E-01
3.5530E-01 3.8397E-01 4.2103E-01 4.6341E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 5.90E-01 5.47E-01 4.16E-01 5.41E-01 6.48E-01 6.04E-01 6.29E-01
7.19E-01
res: 5.74E-01 5.84E-01 7.31E-01 6.55E-01 6.33E-01 5.41E-01 6.44E-01
6.43E-01
res: 6.62E-01 5.14E-01 7.18E-01 5.21E-01 6.50E-01 6.29E-01 7.46E-01
7.61E-01
res: 6.30E-01 5.57E-01 5.85E-01 6.34E-01 6.01E-01 5.68E-01 7.17E-01
6.44E-01
res: 6.50E-01 5.52E-01 6.83E-01 5.34E-01 7.67E-01 6.90E-01 4.63E-01
3.73E-01
ene: -5.14E-01 -5.02E-01 -4.95E-01 -4.77E-01 -4.66E-01 -4.58E-01 -4.10E-01
-3.86E-01
ene: -3.60E-01 -2.11E-01 -1.83E-01 -1.06E-01 -7.66E-02 -5.64E-02 1.15E-03
2.92E-02
ene: 5.03E-02 6.99E-02 1.08E-01 1.32E-01 1.50E-01 1.68E-01 1.98E-01
2.12E-01
ene: 2.27E-01 2.64E-01 2.81E-01 3.17E-01 3.55E-01 3.75E-01 3.97E-01
4.14E-01
ene: 4.47E-01 4.68E-01 5.39E-01 5.59E-01 6.03E-01 6.26E-01 7.16E-01
7.67E-01
res: 2.34E-03 2.53E-03 3.38E-03 3.54E-03 3.60E-03 5.08E-03 6.85E-03
9.99E-03
res: 1.27E-02 3.22E-02 4.42E-02 7.60E-02 1.17E-01 5.33E-02 9.77E-02
1.20E-01
res: 8.05E-02 1.37E-01 1.62E-01 1.50E-01 1.75E-01 2.54E-01 2.04E-01
2.45E-01
res: 1.48E-01 1.05E-01 1.36E-01 6.80E-02 1.67E-01 1.88E-01 9.70E-02
9.83E-02
res: 1.03E-01 1.12E-01 1.28E-01 1.43E-01 1.15E-01 1.36E-01 1.19E-01
1.18E-01
ene: -6.15E-01 -6.13E-01 -6.12E-01 -6.10E-01 -6.09E-01 -6.08E-01 -6.07E-01
-6.06E-01
ene: -6.05E-01 -6.03E-01 -5.99E-01 -5.92E-01 -5.90E-01 -5.79E-01 -5.58E-01
-5.46E-01
ene: -5.29E-01 -4.86E-01 -4.59E-01 -4.17E-01 -2.26E-01 -1.73E-01 -1.28E-01
-8.19E-02
ene: -2.88E-02 9.58E-03 3.41E-02 3.76E-02 7.69E-02 9.34E-02 1.01E-01
1.36E-01
ene: 1.51E-01 2.11E-01 3.08E-01 3.37E-01 3.72E-01 4.17E-01 4.79E-01
5.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 540
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1524E-01 -6.1321E-01 -6.1178E-01 -6.1019E-01 -6.0942E-01 -6.0832E-01
-6.0706E-01 -6.0581E-01 -6.0460E-01 -6.0313E-01 -5.9884E-01 -5.9195E-01
-5.8994E-01 -5.7949E-01 -5.5846E-01 -5.4568E-01 -5.2947E-01 -4.8562E-01
-4.5915E-01 -4.1745E-01 -2.2614E-01 -1.7280E-01 -1.2826E-01 -8.1887E-02
-2.8761E-02 9.5813E-03 3.4096E-02 3.7559E-02 7.6914E-02 9.3381E-02
1.0067E-01 1.3597E-01 1.5143E-01 2.1114E-01 3.0804E-01 3.3732E-01
3.7204E-01 4.1663E-01 4.7899E-01 5.1813E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 5.59E-01 5.21E-01 6.43E-01 6.45E-01 5.94E-01 4.83E-01 6.39E-01
6.00E-01
res: 7.03E-01 4.72E-01 6.19E-01 6.81E-01 5.80E-01 6.52E-01 6.70E-01
7.49E-01
res: 7.17E-01 5.77E-01 7.64E-01 8.44E-01 5.16E-01 6.79E-01 6.10E-01
5.38E-01
res: 6.04E-01 6.06E-01 6.21E-01 4.69E-01 6.47E-01 6.54E-01 4.96E-01
5.65E-01
res: 5.84E-01 5.91E-01 6.29E-01 4.16E-01 7.44E-01 6.43E-01 4.87E-01
7.42E-01
ene: -5.23E-01 -5.09E-01 -5.03E-01 -4.82E-01 -4.70E-01 -4.49E-01 -4.31E-01
-3.79E-01
ene: -3.63E-01 -3.19E-01 -2.15E-01 -1.67E-01 -9.05E-02 -2.18E-02 -1.05E-02
1.93E-02
ene: 4.34E-02 6.84E-02 1.09E-01 1.20E-01 1.45E-01 1.78E-01 2.02E-01
2.22E-01
ene: 2.33E-01 2.45E-01 2.85E-01 3.07E-01 3.24E-01 3.80E-01 3.96E-01
4.21E-01
ene: 4.35E-01 4.74E-01 5.20E-01 5.63E-01 5.79E-01 6.19E-01 6.88E-01
7.16E-01
res: 2.05E-03 2.22E-03 3.02E-03 3.81E-03 3.73E-03 5.71E-03 5.50E-03
1.11E-02
res: 1.19E-02 1.94E-02 2.84E-02 4.22E-02 1.95E-01 1.58E-01 9.10E-02
8.49E-02
res: 9.25E-02 1.32E-01 1.59E-01 1.66E-01 1.29E-01 1.15E-01 1.82E-01
9.89E-02
res: 2.37E-01 1.83E-01 1.39E-01 2.20E-01 1.06E-01 1.00E-01 1.58E-01
1.39E-01
res: 7.58E-02 1.34E-01 1.34E-01 1.44E-01 1.54E-01 9.34E-02 9.71E-02
9.64E-02
ene: -6.16E-01 -6.13E-01 -6.12E-01 -6.11E-01 -6.11E-01 -6.09E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.04E-01 -6.03E-01 -5.95E-01 -5.82E-01 -5.77E-01 -5.62E-01
-5.53E-01
ene: -5.38E-01 -5.13E-01 -4.95E-01 -4.72E-01 -2.04E-01 -1.58E-01 -1.34E-01
-8.77E-02
ene: -6.09E-02 -2.26E-02 1.47E-02 5.31E-02 7.42E-02 9.74E-02 1.58E-01
1.79E-01
ene: 2.04E-01 2.26E-01 2.63E-01 3.14E-01 3.91E-01 4.24E-01 4.55E-01
5.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 552
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1572E-01 -6.1305E-01 -6.1232E-01 -6.1117E-01 -6.1056E-01 -6.0887E-01
-6.0784E-01 -6.0620E-01 -6.0520E-01 -6.0410E-01 -6.0252E-01 -5.9522E-01
-5.8202E-01 -5.7723E-01 -5.6186E-01 -5.5258E-01 -5.3764E-01 -5.1286E-01
-4.9456E-01 -4.7151E-01 -2.0406E-01 -1.5755E-01 -1.3388E-01 -8.7655E-02
-6.0920E-02 -2.2557E-02 1.4690E-02 5.3073E-02 7.4249E-02 9.7420E-02
1.5804E-01 1.7915E-01 2.0381E-01 2.2561E-01 2.6267E-01 3.1355E-01
3.9056E-01 4.2423E-01 4.5533E-01 5.3751E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 5.78E-01 6.14E-01 5.34E-01 5.05E-01 6.70E-01 6.53E-01 4.88E-01
5.69E-01
res: 6.24E-01 6.31E-01 6.93E-01 5.86E-01 5.56E-01 5.43E-01 5.53E-01
6.01E-01
res: 5.24E-01 6.20E-01 5.57E-01 6.21E-01 4.71E-01 6.54E-01 6.13E-01
4.99E-01
res: 6.57E-01 6.70E-01 6.18E-01 6.61E-01 7.09E-01 6.28E-01 5.78E-01
4.91E-01
res: 6.08E-01 5.28E-01 5.32E-01 4.52E-01 6.29E-01 5.98E-01 6.36E-01
5.89E-01
ene: -5.19E-01 -5.03E-01 -4.89E-01 -4.80E-01 -4.66E-01 -4.28E-01 -4.21E-01
-3.78E-01
ene: -3.41E-01 -2.76E-01 -2.21E-01 -8.91E-02 -6.15E-02 -2.13E-02 1.81E-02
2.77E-02
ene: 4.98E-02 6.04E-02 8.56E-02 9.32E-02 1.42E-01 1.72E-01 2.11E-01
2.26E-01
ene: 2.56E-01 2.66E-01 2.91E-01 3.04E-01 3.43E-01 3.77E-01 4.00E-01
4.21E-01
ene: 4.60E-01 4.90E-01 5.08E-01 5.45E-01 5.61E-01 6.05E-01 6.74E-01
7.42E-01
res: 2.23E-03 2.69E-03 3.20E-03 2.84E-03 4.38E-03 7.43E-03 8.49E-03
9.81E-03
res: 1.03E-02 2.41E-02 3.32E-02 1.08E-01 1.20E-01 1.29E-01 1.04E-01
1.72E-01
res: 1.51E-01 8.35E-02 1.10E-01 1.12E-01 8.39E-02 1.41E-01 1.78E-01
1.49E-01
res: 1.85E-01 2.15E-01 1.95E-01 2.49E-01 1.81E-01 2.10E-01 1.72E-01
1.89E-01
res: 1.12E-01 1.37E-01 1.23E-01 1.50E-01 1.24E-01 7.73E-02 1.26E-01
1.47E-01
ene: -6.16E-01 -6.15E-01 -6.13E-01 -6.11E-01 -6.09E-01 -6.09E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.04E-01 -6.01E-01 -5.90E-01 -5.81E-01 -5.78E-01 -5.66E-01
-5.58E-01
ene: -5.43E-01 -5.10E-01 -4.98E-01 -4.61E-01 -2.03E-01 -1.53E-01 -1.30E-01
-1.02E-01
ene: -7.34E-02 -5.61E-02 -3.11E-02 2.48E-02 1.03E-01 1.37E-01 1.65E-01
1.84E-01
ene: 2.12E-01 2.44E-01 2.85E-01 3.52E-01 3.84E-01 4.14E-01 4.78E-01
5.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 564
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1583E-01 -6.1454E-01 -6.1262E-01 -6.1146E-01 -6.0909E-01 -6.0851E-01
-6.0791E-01 -6.0574E-01 -6.0480E-01 -6.0428E-01 -6.0072E-01 -5.9033E-01
-5.8064E-01 -5.7764E-01 -5.6624E-01 -5.5846E-01 -5.4264E-01 -5.1046E-01
-4.9764E-01 -4.6078E-01 -2.0310E-01 -1.5298E-01 -1.2986E-01 -1.0244E-01
-7.3396E-02 -5.6139E-02 -3.1143E-02 2.4802E-02 1.0281E-01 1.3742E-01
1.6496E-01 1.8358E-01 2.1195E-01 2.4364E-01 2.8459E-01 3.5237E-01
3.8396E-01 4.1438E-01 4.7840E-01 5.1979E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 5.81E-01 5.77E-01 5.83E-01 6.41E-01 5.77E-01 5.30E-01 5.03E-01
5.37E-01
res: 4.95E-01 5.15E-01 4.36E-01 5.42E-01 4.78E-01 5.52E-01 5.85E-01
5.95E-01
res: 6.22E-01 6.47E-01 6.23E-01 5.39E-01 5.83E-01 7.28E-01 7.26E-01
4.64E-01
res: 6.74E-01 8.10E-01 7.80E-01 6.21E-01 6.22E-01 6.07E-01 5.64E-01
5.12E-01
res: 6.95E-01 6.61E-01 5.04E-01 4.46E-01 5.79E-01 4.96E-01 5.66E-01
5.37E-01
ene: -5.20E-01 -5.05E-01 -4.80E-01 -4.72E-01 -4.50E-01 -4.34E-01 -4.20E-01
-3.74E-01
ene: -3.36E-01 -2.40E-01 -1.58E-01 -9.55E-02 -6.08E-02 -3.15E-02 -1.42E-02
2.77E-02
ene: 4.53E-02 6.38E-02 9.26E-02 1.15E-01 1.22E-01 1.82E-01 2.15E-01
2.31E-01
ene: 2.54E-01 2.75E-01 2.95E-01 3.38E-01 3.74E-01 3.96E-01 4.14E-01
4.36E-01
ene: 4.53E-01 4.72E-01 4.99E-01 5.10E-01 5.57E-01 6.17E-01 6.60E-01
6.87E-01
res: 2.43E-03 2.33E-03 4.69E-03 6.26E-03 4.68E-03 9.30E-03 5.29E-03
1.13E-02
res: 1.60E-02 3.16E-02 5.01E-02 8.51E-02 1.26E-01 1.11E-01 1.13E-01
1.10E-01
res: 7.21E-02 8.90E-02 1.23E-01 1.54E-01 2.17E-01 5.86E-02 1.21E-01
2.17E-01
res: 1.20E-01 1.91E-01 2.52E-01 1.54E-01 1.90E-01 1.79E-01 1.13E-01
1.71E-01
res: 1.52E-01 1.39E-01 1.26E-01 1.26E-01 6.97E-02 9.40E-02 1.18E-01
7.91E-02
ene: -6.15E-01 -6.14E-01 -6.12E-01 -6.11E-01 -6.09E-01 -6.08E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.01E-01 -5.99E-01 -5.89E-01 -5.84E-01 -5.82E-01 -5.73E-01
-5.64E-01
ene: -5.41E-01 -5.28E-01 -5.05E-01 -4.71E-01 -1.88E-01 -1.60E-01 -1.32E-01
-1.11E-01
ene: -7.70E-02 -6.29E-02 -2.70E-02 4.21E-03 1.22E-01 1.55E-01 1.75E-01
2.19E-01
ene: 2.51E-01 2.86E-01 3.14E-01 3.32E-01 3.69E-01 3.93E-01 4.39E-01
4.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 576
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1457E-01 -6.1350E-01 -6.1225E-01 -6.1058E-01 -6.0898E-01 -6.0788E-01
-6.0758E-01 -6.0594E-01 -6.0458E-01 -6.0145E-01 -5.9903E-01 -5.8894E-01
-5.8427E-01 -5.8245E-01 -5.7329E-01 -5.6366E-01 -5.4095E-01 -5.2815E-01
-5.0484E-01 -4.7058E-01 -1.8811E-01 -1.6026E-01 -1.3227E-01 -1.1089E-01
-7.6975E-02 -6.2898E-02 -2.6967E-02 4.2107E-03 1.2161E-01 1.5509E-01
1.7544E-01 2.1901E-01 2.5103E-01 2.8555E-01 3.1415E-01 3.3158E-01
3.6944E-01 3.9339E-01 4.3901E-01 4.7879E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 7.15E-01 4.91E-01 6.37E-01 6.90E-01 6.86E-01 5.84E-01 5.47E-01
5.02E-01
res: 5.10E-01 5.22E-01 5.17E-01 5.56E-01 5.30E-01 5.35E-01 5.41E-01
5.66E-01
res: 6.14E-01 4.77E-01 5.77E-01 5.91E-01 7.05E-01 5.15E-01 5.38E-01
4.36E-01
res: 4.70E-01 5.01E-01 4.63E-01 5.60E-01 5.38E-01 4.51E-01 4.31E-01
6.06E-01
res: 5.86E-01 4.79E-01 4.38E-01 5.94E-01 4.69E-01 3.90E-01 3.71E-01
4.02E-01
ene: -5.18E-01 -5.08E-01 -4.92E-01 -4.73E-01 -4.56E-01 -4.49E-01 -4.27E-01
-3.52E-01
ene: -3.42E-01 -2.31E-01 -1.71E-01 -1.32E-01 -8.02E-02 -2.19E-02 2.54E-02
4.12E-02
ene: 6.23E-02 9.19E-02 1.21E-01 1.61E-01 1.82E-01 1.87E-01 2.20E-01
2.35E-01
ene: 2.71E-01 3.12E-01 3.25E-01 3.42E-01 3.59E-01 3.78E-01 4.09E-01
4.41E-01
ene: 4.70E-01 5.01E-01 5.23E-01 5.38E-01 5.62E-01 6.15E-01 6.41E-01
6.90E-01
res: 2.90E-03 2.66E-03 3.20E-03 3.99E-03 5.75E-03 5.08E-03 7.40E-03
1.43E-02
res: 1.27E-02 1.79E-02 5.23E-02 5.49E-02 5.22E-02 6.76E-02 2.16E-01
1.81E-01
res: 9.76E-02 2.43E-01 1.07E-01 8.14E-02 1.21E-01 1.41E-01 1.91E-01
1.86E-01
res: 2.11E-01 1.93E-01 1.61E-01 1.24E-01 1.09E-01 3.58E-01 1.43E-01
1.28E-01
res: 5.40E-02 1.03E-01 5.77E-02 7.29E-02 6.40E-02 9.90E-02 8.12E-02
7.74E-02
ene: -6.14E-01 -6.13E-01 -6.12E-01 -6.12E-01 -6.09E-01 -6.09E-01 -6.08E-01
-6.06E-01
ene: -6.05E-01 -6.04E-01 -5.98E-01 -5.90E-01 -5.83E-01 -5.73E-01 -5.66E-01
-5.46E-01
ene: -5.37E-01 -5.18E-01 -4.98E-01 -4.62E-01 -2.99E-01 -2.75E-01 -1.15E-01
-7.96E-02
ene: -4.68E-02 -2.21E-02 5.39E-02 1.10E-01 1.37E-01 1.57E-01 2.23E-01
2.69E-01
ene: 3.02E-01 3.17E-01 3.64E-01 3.78E-01 4.02E-01 4.19E-01 4.43E-01
4.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 588
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1398E-01 -6.1339E-01 -6.1206E-01 -6.1180E-01 -6.0947E-01 -6.0909E-01
-6.0765E-01 -6.0634E-01 -6.0545E-01 -6.0370E-01 -5.9836E-01 -5.8975E-01
-5.8315E-01 -5.7329E-01 -5.6571E-01 -5.4582E-01 -5.3724E-01 -5.1793E-01
-4.9797E-01 -4.6223E-01 -2.9923E-01 -2.7501E-01 -1.1456E-01 -7.9567E-02
-4.6848E-02 -2.2092E-02 5.3880E-02 1.1039E-01 1.3676E-01 1.5678E-01
2.2324E-01 2.6857E-01 3.0207E-01 3.1697E-01 3.6373E-01 3.7788E-01
4.0194E-01 4.1946E-01 4.4301E-01 4.9158E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 6.32E-01 4.93E-01 4.59E-01 6.37E-01 5.74E-01 5.09E-01 4.86E-01
5.41E-01
res: 6.31E-01 5.55E-01 6.07E-01 5.11E-01 6.80E-01 5.88E-01 4.92E-01
6.54E-01
res: 6.16E-01 5.27E-01 6.10E-01 5.36E-01 5.04E-01 3.94E-01 4.54E-01
5.31E-01
res: 5.24E-01 6.00E-01 5.51E-01 5.64E-01 4.47E-01 4.88E-01 5.24E-01
4.28E-01
res: 4.64E-01 4.15E-01 4.32E-01 6.37E-01 5.15E-01 5.39E-01 4.19E-01
4.74E-01
ene: -5.20E-01 -4.99E-01 -4.92E-01 -4.72E-01 -4.57E-01 -4.37E-01 -3.91E-01
-3.40E-01
ene: -3.36E-01 -1.82E-01 -1.33E-01 -9.60E-02 -5.83E-02 -3.71E-02 9.82E-03
4.92E-02
ene: 7.80E-02 8.75E-02 1.38E-01 1.58E-01 1.87E-01 2.02E-01 2.17E-01
2.34E-01
ene: 2.68E-01 3.06E-01 3.31E-01 3.43E-01 3.69E-01 3.85E-01 4.16E-01
4.30E-01
ene: 4.63E-01 4.89E-01 5.23E-01 5.48E-01 5.70E-01 5.90E-01 6.27E-01
6.45E-01
res: 2.17E-03 3.62E-03 3.30E-03 3.01E-03 4.85E-03 8.33E-03 8.29E-03
1.63E-02
res: 1.20E-02 5.72E-02 4.00E-02 5.47E-02 8.10E-02 7.62E-02 1.15E-01
1.20E-01
res: 1.29E-01 1.70E-01 1.73E-01 1.57E-01 1.94E-01 2.31E-01 1.52E-01
1.95E-01
res: 1.42E-01 1.17E-01 1.28E-01 2.16E-01 2.60E-01 2.16E-01 1.27E-01
9.78E-02
res: 7.60E-02 5.99E-02 1.03E-01 8.50E-02 7.81E-02 7.58E-02 7.82E-02
5.58E-02
ene: -6.14E-01 -6.14E-01 -6.13E-01 -6.10E-01 -6.10E-01 -6.09E-01 -6.07E-01
-6.06E-01
ene: -6.04E-01 -5.99E-01 -5.89E-01 -5.83E-01 -5.75E-01 -5.68E-01 -5.56E-01
-5.35E-01
ene: -5.25E-01 -5.18E-01 -5.05E-01 -4.43E-01 -2.94E-01 -2.66E-01 -1.49E-01
-1.29E-01
ene: 6.83E-03 3.04E-02 5.43E-02 1.11E-01 1.46E-01 1.71E-01 1.91E-01
2.33E-01
ene: 2.89E-01 3.05E-01 3.31E-01 3.85E-01 4.04E-01 4.26E-01 4.69E-01
4.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 600
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.1395E-01 -6.1366E-01 -6.1286E-01 -6.0999E-01 -6.0950E-01 -6.0863E-01
-6.0662E-01 -6.0558E-01 -6.0434E-01 -5.9857E-01 -5.8868E-01 -5.8257E-01
-5.7508E-01 -5.6837E-01 -5.5608E-01 -5.3471E-01 -5.2470E-01 -5.1779E-01
-5.0512E-01 -4.4299E-01 -2.9389E-01 -2.6552E-01 -1.4912E-01 -1.2876E-01
6.8310E-03 3.0436E-02 5.4257E-02 1.1100E-01 1.4606E-01 1.7061E-01
1.9148E-01 2.3304E-01 2.8933E-01 3.0490E-01 3.3107E-01 3.8534E-01
4.0400E-01 4.2553E-01 4.6863E-01 4.7934E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 8.0557E-03 el/bohr^3 at reduced coord. 0.7750 0.7400 0.0889
,Max el dens= 1.5051E+00 el/bohr^3 at reduced coord. 0.5125 0.7600 0.7556
ETOT 1 -177.06552992606 -1.771E+02 3.656E-01 9.457E+04 3.673E-01
3.673E-01
scprqt: <Vxc>= -4.3285261E-01 hartree

dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 4.42128E+00 4.14698E+00 3.69731E+00 3.46666E+00 2.67010E+00
6-10 : 2.63270E+00 2.50415E+00 2.49419E+00 2.45613E+00 2.33216E+00
11-15: 2.32737E+00 2.20290E+00 2.20071E+00 2.19056E+00 2.15612E+00

dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.11423E+00 1.11887E+00 1.11892E+00 1.12498E+00
scfcge:
scfcge:istep-iline_cge-ilinmin lambda etot resid
scfcge: actual 1-0-0 0.0000E+00 -1.770655299261E+02 2.9518E+04

ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 3.83E-02 2.96E-02 2.85E-02 2.60E-02 2.60E-02 2.74E-02 2.18E-02
2.60E-02
res: 2.22E-02 2.31E-02 2.72E-02 2.82E-02 3.21E-02 3.67E-02 2.81E-02
3.45E-02
res: 2.94E-02 3.41E-02 2.79E-02 4.94E-02 2.28E-02 1.72E-02 2.12E-02
1.17E-02
res: 1.16E-02 2.67E-02 2.73E-02 1.23E-02 1.58E-02 2.34E-02 1.80E-02
2.09E-02
res: 2.66E-02 2.30E-02 2.48E-02 2.57E-02 2.05E-02 2.79E-02 2.43E-02
2.93E-02
ene: -3.29E-01 -2.23E-01 -1.44E-01 -1.36E-01 -5.60E-02 -3.51E-02 2.59E-02
3.51E-02
ene: 7.51E-02 8.42E-02 1.16E-01 1.60E-01 1.64E-01 1.73E-01 2.11E-01
2.31E-01
ene: 2.49E-01 2.60E-01 2.65E-01 2.78E-01 2.89E-01 2.93E-01 3.04E-01
3.09E-01
ene: 3.24E-01 3.40E-01 3.43E-01 3.57E-01 3.61E-01 3.70E-01 3.87E-01
4.01E-01
ene: 4.04E-01 4.22E-01 4.31E-01 4.48E-01 4.56E-01 4.67E-01 5.08E-01
5.39E-01
res: 1.17E-04 1.86E-05 4.99E-05 4.28E-05 4.24E-05 2.89E-05 9.84E-05
6.41E-05
res: 9.35E-05 3.60E-04 9.88E-05 4.06E-04 2.59E-04 3.11E-04 9.45E-04
4.99E-04
res: 5.89E-04 1.37E-03 1.39E-03 9.81E-04 1.22E-03 1.43E-03 1.24E-03
1.10E-03
res: 1.42E-03 1.70E-03 9.05E-04 1.26E-03 1.39E-03 2.78E-03 3.97E-03
2.68E-03
res: 2.86E-03 2.50E-03 3.48E-03 6.74E-03 2.45E-03 5.22E-03 1.08E-02
1.52E-02
ene: -3.33E-01 -2.24E-01 -1.47E-01 -1.38E-01 -5.74E-02 -3.63E-02 2.15E-02
3.31E-02
ene: 6.98E-02 7.64E-02 1.12E-01 1.49E-01 1.59E-01 1.64E-01 1.91E-01
2.24E-01
ene: 2.35E-01 2.46E-01 2.53E-01 2.68E-01 2.75E-01 2.84E-01 2.93E-01
3.00E-01
ene: 3.12E-01 3.24E-01 3.36E-01 3.47E-01 3.53E-01 3.56E-01 3.67E-01
3.86E-01
ene: 3.97E-01 4.10E-01 4.17E-01 4.26E-01 4.49E-01 4.53E-01 4.75E-01
5.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 780
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.3348E-01 -2.2412E-01 -1.4658E-01 -1.3761E-01 -5.7379E-02 -3.6270E-02
2.1518E-02 3.3120E-02 6.9843E-02 7.6415E-02 1.1173E-01 1.4905E-01
1.5869E-01 1.6395E-01 1.9090E-01 2.2398E-01 2.3490E-01 2.4605E-01
2.5292E-01 2.6810E-01 2.7465E-01 2.8351E-01 2.9335E-01 3.0029E-01
3.1215E-01 3.2448E-01 3.3587E-01 3.4679E-01 3.5348E-01 3.5583E-01
3.6718E-01 3.8647E-01 3.9670E-01 4.0990E-01 4.1689E-01 4.2641E-01
4.4901E-01 4.5257E-01 4.7529E-01 5.0015E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 3.99E-02 2.93E-02 2.74E-02 3.35E-02 3.13E-02 2.52E-02 1.98E-02
2.37E-02
res: 2.94E-02 2.43E-02 3.12E-02 3.33E-02 2.43E-02 2.98E-02 3.15E-02
3.01E-02
res: 3.59E-02 2.62E-02 4.27E-02 3.87E-02 1.62E-02 2.12E-02 1.43E-02
1.43E-02
res: 1.82E-02 1.97E-02 2.06E-02 1.10E-02 1.96E-02 2.62E-02 1.65E-02
1.83E-02
res: 1.70E-02 2.17E-02 1.96E-02 2.05E-02 1.95E-02 2.91E-02 2.64E-02
3.29E-02
ene: -3.26E-01 -2.33E-01 -1.54E-01 -1.30E-01 -5.81E-02 -2.05E-02 2.32E-03
5.16E-02
ene: 8.07E-02 1.09E-01 1.15E-01 1.63E-01 1.68E-01 1.77E-01 2.01E-01
2.24E-01
ene: 2.31E-01 2.57E-01 2.65E-01 2.68E-01 2.86E-01 2.99E-01 3.05E-01
3.20E-01
ene: 3.27E-01 3.37E-01 3.39E-01 3.54E-01 3.60E-01 3.64E-01 3.80E-01
3.84E-01
ene: 4.07E-01 4.19E-01 4.35E-01 4.39E-01 4.49E-01 4.61E-01 4.91E-01
5.09E-01
res: 5.62E-05 2.18E-05 6.34E-05 1.02E-04 5.61E-05 1.14E-04 1.71E-04
4.57E-05
res: 2.86E-05 1.11E-04 1.96E-04 2.41E-04 3.68E-04 2.84E-04 7.80E-04
3.05E-04
res: 6.59E-04 1.11E-03 7.56E-04 5.61E-04 1.23E-03 2.35E-03 1.11E-03
1.36E-03
res: 1.90E-03 1.21E-03 1.51E-03 1.62E-03 1.56E-03 1.18E-03 1.78E-03
4.41E-03
res: 1.70E-03 1.72E-03 3.56E-03 1.90E-03 4.24E-03 2.38E-03 7.63E-03
1.03E-02
ene: -3.27E-01 -2.34E-01 -1.57E-01 -1.34E-01 -6.01E-02 -2.40E-02 -4.13E-03
5.00E-02
ene: 7.97E-02 1.05E-01 1.08E-01 1.53E-01 1.58E-01 1.71E-01 1.88E-01
2.16E-01
ene: 2.21E-01 2.44E-01 2.55E-01 2.60E-01 2.70E-01 2.76E-01 2.97E-01
3.11E-01
ene: 3.14E-01 3.26E-01 3.33E-01 3.42E-01 3.50E-01 3.57E-01 3.60E-01
3.72E-01
ene: 3.98E-01 4.12E-01 4.20E-01 4.32E-01 4.37E-01 4.52E-01 4.68E-01
4.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 792
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.2736E-01 -2.3384E-01 -1.5693E-01 -1.3358E-01 -6.0098E-02 -2.4019E-02
-4.1289E-03 5.0035E-02 7.9694E-02 1.0518E-01 1.0806E-01 1.5302E-01
1.5809E-01 1.7080E-01 1.8775E-01 2.1615E-01 2.2142E-01 2.4434E-01
2.5540E-01 2.6020E-01 2.7012E-01 2.7625E-01 2.9662E-01 3.1147E-01
3.1435E-01 3.2583E-01 3.3279E-01 3.4224E-01 3.5021E-01 3.5737E-01
3.6040E-01 3.7163E-01 3.9833E-01 4.1158E-01 4.2044E-01 4.3193E-01
4.3723E-01 4.5231E-01 4.6805E-01 4.8679E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 4.29E-02 3.50E-02 3.93E-02 2.63E-02 2.63E-02 2.82E-02 2.50E-02
2.09E-02
res: 2.13E-02 1.77E-02 1.95E-02 2.07E-02 3.77E-02 2.59E-02 2.61E-02
3.25E-02
res: 2.87E-02 3.25E-02 3.74E-02 4.00E-02 1.70E-02 1.77E-02 1.48E-02
1.54E-02
res: 1.94E-02 1.89E-02 1.69E-02 1.19E-02 1.84E-02 1.61E-02 1.97E-02
2.04E-02
res: 1.93E-02 1.78E-02 2.20E-02 2.42E-02 2.09E-02 2.62E-02 2.73E-02
2.17E-02
ene: -3.12E-01 -2.52E-01 -1.56E-01 -1.29E-01 -7.53E-02 -3.08E-02 2.11E-02
7.01E-02
ene: 9.72E-02 1.06E-01 1.40E-01 1.58E-01 1.70E-01 1.84E-01 1.94E-01
2.10E-01
ene: 2.16E-01 2.52E-01 2.57E-01 2.69E-01 2.82E-01 2.89E-01 3.09E-01
3.25E-01
ene: 3.28E-01 3.34E-01 3.41E-01 3.45E-01 3.62E-01 3.66E-01 3.75E-01
3.84E-01
ene: 4.04E-01 4.15E-01 4.33E-01 4.44E-01 4.49E-01 4.72E-01 4.92E-01
5.13E-01
res: 6.22E-05 2.61E-05 2.70E-05 5.29E-05 3.76E-05 1.29E-04 3.01E-05
4.52E-05
res: 4.14E-05 1.92E-04 1.55E-04 1.54E-04 2.04E-04 2.98E-04 5.59E-04
3.78E-04
res: 3.57E-04 3.18E-04 1.13E-03 1.67E-03 1.84E-03 2.19E-03 9.42E-04
1.29E-03
res: 9.84E-04 5.53E-04 1.05E-03 8.43E-04 2.65E-03 2.35E-03 4.00E-03
2.68E-03
res: 1.24E-03 2.43E-03 1.75E-03 3.90E-03 5.64E-03 5.21E-03 9.05E-03
1.74E-02
ene: -3.15E-01 -2.53E-01 -1.58E-01 -1.31E-01 -7.71E-02 -3.55E-02 1.99E-02
6.82E-02
ene: 9.55E-02 9.99E-02 1.34E-01 1.52E-01 1.64E-01 1.77E-01 1.82E-01
2.01E-01
ene: 2.08E-01 2.41E-01 2.47E-01 2.53E-01 2.67E-01 2.70E-01 3.03E-01
3.18E-01
ene: 3.21E-01 3.27E-01 3.31E-01 3.40E-01 3.46E-01 3.54E-01 3.61E-01
3.76E-01
ene: 3.98E-01 4.05E-01 4.24E-01 4.29E-01 4.32E-01 4.57E-01 4.62E-01
4.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 804
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1534E-01 -2.5333E-01 -1.5771E-01 -1.3093E-01 -7.7115E-02 -3.5503E-02
1.9940E-02 6.8209E-02 9.5533E-02 9.9940E-02 1.3390E-01 1.5231E-01
1.6449E-01 1.7677E-01 1.8194E-01 2.0079E-01 2.0818E-01 2.4135E-01
2.4720E-01 2.5346E-01 2.6728E-01 2.6992E-01 3.0278E-01 3.1755E-01
3.2147E-01 3.2737E-01 3.3123E-01 3.3980E-01 3.4557E-01 3.5369E-01
3.6086E-01 3.7591E-01 3.9754E-01 4.0463E-01 4.2362E-01 4.2912E-01
4.3188E-01 4.5746E-01 4.6165E-01 4.8630E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 3.80E-02 3.09E-02 2.87E-02 3.28E-02 3.04E-02 2.46E-02 2.90E-02
2.26E-02
res: 2.35E-02 2.67E-02 2.72E-02 2.39E-02 3.01E-02 2.49E-02 3.43E-02
2.48E-02
res: 2.42E-02 2.93E-02 3.72E-02 3.96E-02 1.87E-02 1.75E-02 1.83E-02
2.30E-02
res: 1.59E-02 1.86E-02 1.74E-02 1.27E-02 1.45E-02 1.50E-02 1.87E-02
2.11E-02
res: 2.55E-02 1.94E-02 2.42E-02 1.91E-02 1.99E-02 2.96E-02 2.20E-02
3.37E-02
ene: -2.94E-01 -2.74E-01 -1.47E-01 -1.33E-01 -7.45E-02 -5.54E-02 6.59E-02
8.09E-02
ene: 9.58E-02 1.03E-01 1.57E-01 1.62E-01 1.68E-01 1.79E-01 1.98E-01
2.01E-01
ene: 2.23E-01 2.39E-01 2.57E-01 2.71E-01 2.79E-01 2.90E-01 3.17E-01
3.23E-01
ene: 3.33E-01 3.36E-01 3.42E-01 3.45E-01 3.61E-01 3.71E-01 3.72E-01
3.93E-01
ene: 3.99E-01 4.15E-01 4.29E-01 4.34E-01 4.47E-01 4.61E-01 4.73E-01
5.07E-01
res: 8.74E-05 6.40E-05 4.68E-05 1.02E-04 6.15E-05 1.26E-04 5.98E-05
6.30E-05
res: 8.63E-05 8.29E-05 2.13E-04 2.98E-04 1.47E-04 4.74E-04 7.99E-04
4.03E-04
res: 1.17E-03 1.20E-03 1.09E-03 2.15E-03 1.60E-03 3.65E-03 1.39E-03
1.19E-03
res: 8.57E-04 9.55E-04 1.36E-03 1.78E-03 1.26E-03 1.98E-03 3.05E-03
2.34E-03
res: 1.56E-03 3.73E-03 2.15E-03 2.28E-03 5.32E-03 9.58E-03 3.63E-03
2.31E-02
ene: -2.98E-01 -2.76E-01 -1.49E-01 -1.37E-01 -7.70E-02 -6.06E-02 6.36E-02
7.87E-02
ene: 9.21E-02 9.98E-02 1.49E-01 1.53E-01 1.64E-01 1.68E-01 1.84E-01
1.95E-01
ene: 2.07E-01 2.24E-01 2.47E-01 2.50E-01 2.66E-01 2.67E-01 3.10E-01
3.16E-01
ene: 3.27E-01 3.29E-01 3.33E-01 3.36E-01 3.52E-01 3.58E-01 3.61E-01
3.81E-01
ene: 3.89E-01 4.03E-01 4.20E-01 4.25E-01 4.26E-01 4.33E-01 4.61E-01
4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 816
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.9799E-01 -2.7649E-01 -1.4912E-01 -1.3714E-01 -7.6966E-02 -6.0558E-02
6.3626E-02 7.8734E-02 9.2056E-02 9.9763E-02 1.4933E-01 1.5281E-01
1.6371E-01 1.6776E-01 1.8401E-01 1.9503E-01 2.0697E-01 2.2419E-01
2.4674E-01 2.4966E-01 2.6576E-01 2.6665E-01 3.0994E-01 3.1646E-01
3.2661E-01 3.2863E-01 3.3337E-01 3.3579E-01 3.5197E-01 3.5795E-01
3.6122E-01 3.8132E-01 3.8925E-01 4.0270E-01 4.2031E-01 4.2487E-01
4.2604E-01 4.3288E-01 4.6148E-01 4.7097E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 3.43E-02 3.16E-02 2.74E-02 2.53E-02 3.12E-02 2.61E-02 1.96E-02
1.97E-02
res: 2.18E-02 2.46E-02 2.62E-02 2.77E-02 2.73E-02 3.14E-02 2.91E-02
3.36E-02
res: 3.51E-02 3.03E-02 3.61E-02 5.73E-02 2.09E-02 2.06E-02 2.29E-02
1.45E-02
res: 2.08E-02 2.11E-02 2.37E-02 1.36E-02 2.14E-02 2.40E-02 2.29E-02
2.10E-02
res: 1.98E-02 2.86E-02 2.30E-02 1.97E-02 2.24E-02 2.14E-02 2.32E-02
2.24E-02
ene: -3.17E-01 -2.10E-01 -1.35E-01 -1.27E-01 -4.67E-02 -3.14E-02 7.25E-03
3.54E-02
ene: 4.11E-02 5.83E-02 8.93E-02 1.25E-01 1.34E-01 1.83E-01 2.01E-01
2.16E-01
ene: 2.36E-01 2.49E-01 2.54E-01 2.73E-01 2.86E-01 2.98E-01 3.05E-01
3.15E-01
ene: 3.19E-01 3.32E-01 3.41E-01 3.58E-01 3.78E-01 3.81E-01 3.93E-01
3.97E-01
ene: 4.06E-01 4.17E-01 4.27E-01 4.38E-01 4.56E-01 4.78E-01 4.99E-01
5.19E-01
res: 2.60E-05 1.53E-05 4.97E-05 4.43E-05 5.02E-05 9.11E-05 2.95E-05
6.44E-05
res: 3.28E-05 6.08E-05 2.16E-04 1.44E-04 1.14E-04 2.02E-04 3.52E-04
3.26E-04
res: 6.96E-04 5.29E-04 4.07E-04 9.17E-04 6.43E-04 8.61E-04 1.56E-03
8.32E-04
res: 8.74E-04 1.53E-03 3.72E-03 1.09E-03 1.44E-03 1.82E-03 9.04E-04
6.62E-04
res: 3.91E-03 4.90E-03 2.32E-03 2.82E-03 3.60E-03 2.45E-03 1.38E-03
9.01E-03
ene: -3.18E-01 -2.11E-01 -1.37E-01 -1.29E-01 -4.85E-02 -3.44E-02 5.92E-03
3.27E-02
ene: 3.99E-02 5.57E-02 8.18E-02 1.20E-01 1.29E-01 1.76E-01 1.91E-01
2.10E-01
ene: 2.23E-01 2.39E-01 2.48E-01 2.64E-01 2.79E-01 2.89E-01 2.94E-01
3.08E-01
ene: 3.09E-01 3.20E-01 3.26E-01 3.52E-01 3.67E-01 3.72E-01 3.86E-01
3.91E-01
ene: 3.93E-01 4.04E-01 4.20E-01 4.25E-01 4.42E-01 4.69E-01 4.91E-01
4.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 828
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1811E-01 -2.1110E-01 -1.3657E-01 -1.2861E-01 -4.8472E-02 -3.4445E-02
5.9240E-03 3.2724E-02 3.9862E-02 5.5737E-02 8.1758E-02 1.1975E-01
1.2932E-01 1.7577E-01 1.9145E-01 2.1015E-01 2.2312E-01 2.3931E-01
2.4766E-01 2.6403E-01 2.7867E-01 2.8859E-01 2.9377E-01 3.0850E-01
3.0934E-01 3.2000E-01 3.2610E-01 3.5187E-01 3.6687E-01 3.7169E-01
3.8582E-01 3.9067E-01 3.9283E-01 4.0356E-01 4.1980E-01 4.2520E-01
4.4227E-01 4.6943E-01 4.9090E-01 4.9465E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 4.62E-02 2.48E-02 3.13E-02 2.35E-02 2.45E-02 2.92E-02 2.74E-02
2.11E-02
res: 2.20E-02 2.73E-02 3.03E-02 2.61E-02 2.88E-02 2.79E-02 3.07E-02
3.05E-02
res: 3.05E-02 4.02E-02 2.80E-02 4.37E-02 1.85E-02 2.10E-02 1.72E-02
1.73E-02
res: 1.90E-02 1.73E-02 2.23E-02 1.55E-02 2.09E-02 1.94E-02 2.13E-02
2.56E-02
res: 2.54E-02 2.36E-02 2.37E-02 1.94E-02 2.32E-02 2.49E-02 2.33E-02
1.93E-02
ene: -3.10E-01 -2.20E-01 -1.44E-01 -1.24E-01 -4.95E-02 -1.28E-02 -6.32E-03
1.10E-02
ene: 5.63E-02 7.20E-02 1.16E-01 1.20E-01 1.38E-01 1.78E-01 1.95E-01
2.25E-01
ene: 2.28E-01 2.40E-01 2.64E-01 2.73E-01 2.84E-01 2.93E-01 3.03E-01
3.20E-01
ene: 3.28E-01 3.31E-01 3.39E-01 3.55E-01 3.72E-01 3.84E-01 3.88E-01
4.02E-01
ene: 4.13E-01 4.22E-01 4.35E-01 4.40E-01 4.63E-01 4.79E-01 4.97E-01
5.27E-01
res: 4.02E-05 2.24E-05 3.16E-05 3.77E-05 3.88E-05 3.52E-05 4.43E-05
7.53E-05
res: 6.18E-05 5.24E-05 1.62E-04 1.09E-04 1.58E-04 2.53E-04 4.09E-04
6.91E-04
res: 7.49E-04 4.59E-04 1.14E-03 6.18E-04 7.70E-04 1.46E-03 1.44E-03
1.46E-03
res: 1.38E-03 1.62E-03 2.39E-03 1.41E-03 1.06E-03 1.02E-03 2.21E-03
2.22E-03
res: 3.60E-03 3.27E-03 3.31E-03 5.73E-03 5.16E-03 5.91E-03 2.05E-03
9.68E-03
ene: -3.12E-01 -2.21E-01 -1.46E-01 -1.25E-01 -5.11E-02 -1.42E-02 -7.76E-03
8.35E-03
ene: 5.38E-02 6.96E-02 1.09E-01 1.17E-01 1.33E-01 1.71E-01 1.86E-01
2.13E-01
ene: 2.20E-01 2.32E-01 2.50E-01 2.65E-01 2.76E-01 2.81E-01 2.92E-01
3.09E-01
ene: 3.17E-01 3.22E-01 3.30E-01 3.48E-01 3.66E-01 3.78E-01 3.78E-01
3.87E-01
ene: 3.97E-01 4.15E-01 4.21E-01 4.27E-01 4.45E-01 4.66E-01 4.87E-01
5.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 840
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1210E-01 -2.2066E-01 -1.4573E-01 -1.2547E-01 -5.1117E-02 -1.4246E-02
-7.7634E-03 8.3549E-03 5.3793E-02 6.9647E-02 1.0864E-01 1.1736E-01
1.3298E-01 1.7059E-01 1.8570E-01 2.1318E-01 2.2011E-01 2.3216E-01
2.4960E-01 2.6450E-01 2.7595E-01 2.8070E-01 2.9225E-01 3.0932E-01
3.1730E-01 3.2250E-01 3.3032E-01 3.4812E-01 3.6571E-01 3.7780E-01
3.7840E-01 3.8738E-01 3.9709E-01 4.1463E-01 4.2120E-01 4.2714E-01
4.4479E-01 4.6646E-01 4.8678E-01 5.0728E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 3.67E-02 3.35E-02 2.84E-02 2.56E-02 2.33E-02 2.45E-02 1.66E-02
2.02E-02
res: 2.41E-02 2.67E-02 2.53E-02 2.63E-02 2.80E-02 2.96E-02 2.56E-02
2.58E-02
res: 3.20E-02 3.13E-02 4.51E-02 3.70E-02 1.59E-02 2.01E-02 1.74E-02
1.77E-02
res: 1.96E-02 2.25E-02 1.37E-02 1.75E-02 1.86E-02 2.05E-02 2.08E-02
1.94E-02
res: 2.09E-02 2.24E-02 2.64E-02 2.26E-02 2.03E-02 1.91E-02 2.25E-02
2.07E-02
ene: -2.99E-01 -2.38E-01 -1.45E-01 -1.22E-01 -6.21E-02 -2.75E-02 5.00E-03
2.90E-02
ene: 4.62E-02 9.64E-02 1.21E-01 1.38E-01 1.42E-01 1.72E-01 1.89E-01
2.07E-01
ene: 2.29E-01 2.43E-01 2.54E-01 2.67E-01 2.82E-01 2.88E-01 3.06E-01
3.24E-01
ene: 3.28E-01 3.35E-01 3.44E-01 3.53E-01 3.72E-01 3.82E-01 3.89E-01
3.92E-01
ene: 4.06E-01 4.23E-01 4.27E-01 4.43E-01 4.58E-01 4.85E-01 4.86E-01
5.25E-01
res: 2.56E-05 3.07E-05 2.48E-05 4.31E-05 4.54E-05 4.48E-05 3.55E-05
3.95E-05
res: 6.20E-05 6.43E-05 3.91E-05 8.19E-05 1.96E-04 1.43E-04 3.40E-04
2.88E-04
res: 9.00E-04 7.73E-04 1.31E-03 1.04E-03 5.73E-04 2.31E-03 1.83E-03
1.93E-03
res: 1.18E-03 1.51E-03 1.64E-03 1.53E-03 7.66E-04 1.97E-03 1.07E-03
1.79E-03
res: 2.45E-03 1.96E-03 1.47E-03 4.20E-03 4.02E-03 5.36E-03 6.11E-03
1.12E-02
ene: -3.00E-01 -2.40E-01 -1.46E-01 -1.23E-01 -6.38E-02 -2.93E-02 3.54E-03
2.76E-02
ene: 4.34E-02 9.36E-02 1.20E-01 1.34E-01 1.36E-01 1.68E-01 1.82E-01
1.97E-01
ene: 2.19E-01 2.32E-01 2.44E-01 2.56E-01 2.75E-01 2.76E-01 2.95E-01
3.13E-01
ene: 3.20E-01 3.27E-01 3.36E-01 3.45E-01 3.68E-01 3.71E-01 3.82E-01
3.85E-01
ene: 3.97E-01 4.16E-01 4.19E-01 4.26E-01 4.45E-01 4.64E-01 4.71E-01
5.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 852
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0032E-01 -2.3968E-01 -1.4641E-01 -1.2347E-01 -6.3767E-02 -2.9342E-02
3.5375E-03 2.7624E-02 4.3424E-02 9.3620E-02 1.1957E-01 1.3357E-01
1.3624E-01 1.6788E-01 1.8190E-01 1.9743E-01 2.1858E-01 2.3234E-01
2.4412E-01 2.5647E-01 2.7510E-01 2.7577E-01 2.9495E-01 3.1274E-01
3.1980E-01 3.2697E-01 3.3623E-01 3.4502E-01 3.6761E-01 3.7124E-01
3.8204E-01 3.8550E-01 3.9690E-01 4.1603E-01 4.1932E-01 4.2643E-01
4.4498E-01 4.6441E-01 4.7088E-01 5.0435E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 3.24E-02 3.43E-02 2.96E-02 2.57E-02 2.93E-02 2.51E-02 2.21E-02
2.09E-02
res: 2.31E-02 1.52E-02 2.60E-02 2.61E-02 3.06E-02 2.92E-02 3.68E-02
3.02E-02
res: 3.47E-02 3.33E-02 3.58E-02 3.77E-02 1.86E-02 1.37E-02 1.87E-02
2.18E-02
res: 1.67E-02 2.10E-02 1.69E-02 1.71E-02 1.98E-02 2.35E-02 2.01E-02
2.19E-02
res: 2.21E-02 2.22E-02 2.08E-02 2.57E-02 2.26E-02 2.53E-02 2.12E-02
2.19E-02
ene: -2.82E-01 -2.61E-01 -1.37E-01 -1.27E-01 -6.27E-02 -4.87E-02 1.70E-02
3.25E-02
ene: 6.75E-02 9.49E-02 1.34E-01 1.43E-01 1.51E-01 1.65E-01 1.96E-01
1.97E-01
ene: 2.36E-01 2.39E-01 2.51E-01 2.59E-01 2.83E-01 2.89E-01 3.15E-01
3.20E-01
ene: 3.29E-01 3.35E-01 3.48E-01 3.50E-01 3.74E-01 3.80E-01 3.93E-01
3.99E-01
ene: 4.13E-01 4.20E-01 4.28E-01 4.40E-01 4.51E-01 4.69E-01 4.83E-01
4.97E-01
res: 2.31E-05 2.07E-05 3.15E-05 4.45E-05 4.91E-05 3.94E-05 6.16E-05
8.78E-05
res: 3.43E-05 6.13E-05 1.00E-04 6.56E-05 9.63E-05 7.51E-05 5.94E-04
5.28E-04
res: 7.65E-04 9.30E-04 1.12E-03 1.56E-03 9.96E-04 2.02E-03 1.97E-03
1.43E-03
res: 8.11E-04 1.47E-03 1.15E-03 1.46E-03 9.64E-04 1.73E-03 7.09E-04
2.44E-03
res: 3.32E-03 5.46E-03 1.62E-03 3.17E-03 2.43E-03 3.80E-03 7.30E-03
1.51E-02
ene: -2.83E-01 -2.62E-01 -1.39E-01 -1.28E-01 -6.46E-02 -5.10E-02 1.43E-02
2.88E-02
ene: 6.60E-02 9.24E-02 1.30E-01 1.40E-01 1.47E-01 1.62E-01 1.82E-01
1.85E-01
ene: 2.22E-01 2.29E-01 2.38E-01 2.44E-01 2.75E-01 2.76E-01 3.02E-01
3.11E-01
ene: 3.23E-01 3.27E-01 3.41E-01 3.43E-01 3.67E-01 3.70E-01 3.86E-01
3.90E-01
ene: 3.98E-01 4.06E-01 4.18E-01 4.25E-01 4.42E-01 4.56E-01 4.60E-01
4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 864
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8334E-01 -2.6230E-01 -1.3865E-01 -1.2839E-01 -6.4560E-02 -5.0975E-02
1.4268E-02 2.8800E-02 6.5973E-02 9.2352E-02 1.2997E-01 1.3994E-01
1.4677E-01 1.6196E-01 1.8204E-01 1.8478E-01 2.2207E-01 2.2872E-01
2.3814E-01 2.4379E-01 2.7508E-01 2.7588E-01 3.0227E-01 3.1088E-01
3.2297E-01 3.2747E-01 3.4064E-01 3.4279E-01 3.6729E-01 3.6980E-01
3.8596E-01 3.8970E-01 3.9756E-01 4.0617E-01 4.1835E-01 4.2539E-01
4.4214E-01 4.5563E-01 4.5976E-01 4.6538E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 2.91E-02 2.96E-02 1.94E-02 2.59E-02 2.56E-02 2.57E-02 2.38E-02
2.07E-02
res: 1.65E-02 1.67E-02 2.61E-02 2.38E-02 3.25E-02 2.15E-02 2.94E-02
2.66E-02
res: 3.05E-02 4.03E-02 4.70E-02 5.38E-02 2.05E-02 2.07E-02 2.23E-02
1.89E-02
res: 1.59E-02 1.96E-02 2.29E-02 2.11E-02 1.99E-02 1.25E-02 1.84E-02
2.51E-02
res: 3.06E-02 2.93E-02 2.60E-02 2.67E-02 2.44E-02 2.66E-02 3.80E-02
2.94E-02
ene: -2.87E-01 -1.85E-01 -1.39E-01 -1.14E-01 -6.09E-02 -2.12E-02 -1.21E-02
1.35E-02
ene: 4.00E-02 5.55E-02 7.77E-02 9.39E-02 1.06E-01 1.49E-01 1.68E-01
1.94E-01
ene: 2.04E-01 2.46E-01 2.59E-01 2.80E-01 2.93E-01 3.03E-01 3.05E-01
3.14E-01
ene: 3.18E-01 3.28E-01 3.30E-01 3.51E-01 3.85E-01 3.93E-01 3.95E-01
4.01E-01
ene: 4.05E-01 4.19E-01 4.25E-01 4.32E-01 4.42E-01 4.66E-01 5.06E-01
5.54E-01
res: 2.30E-05 2.40E-05 2.90E-05 4.05E-05 4.08E-05 5.07E-05 2.42E-05
4.03E-05
res: 7.26E-05 4.16E-05 8.72E-05 4.74E-05 1.11E-04 1.98E-04 1.67E-04
2.66E-04
res: 3.28E-04 4.80E-04 9.48E-04 3.70E-04 9.13E-04 7.74E-04 8.62E-04
8.54E-04
res: 9.18E-04 2.95E-03 1.89E-03 8.35E-04 1.86E-03 5.53E-04 1.67E-03
8.48E-04
res: 1.59E-03 3.68E-03 2.74E-03 2.96E-03 2.15E-03 2.36E-03 1.55E-02
1.18E-02
ene: -2.88E-01 -1.86E-01 -1.40E-01 -1.16E-01 -6.24E-02 -2.35E-02 -1.31E-02
1.16E-02
ene: 3.73E-02 5.37E-02 7.45E-02 9.21E-02 1.03E-01 1.41E-01 1.62E-01
1.86E-01
ene: 1.95E-01 2.35E-01 2.45E-01 2.72E-01 2.83E-01 2.91E-01 2.99E-01
3.08E-01
ene: 3.12E-01 3.13E-01 3.19E-01 3.46E-01 3.78E-01 3.86E-01 3.90E-01
3.95E-01
ene: 3.97E-01 4.04E-01 4.16E-01 4.21E-01 4.33E-01 4.55E-01 4.76E-01
5.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 876
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8798E-01 -1.8577E-01 -1.4008E-01 -1.1575E-01 -6.2442E-02 -2.3519E-02
-1.3149E-02 1.1583E-02 3.7310E-02 5.3723E-02 7.4500E-02 9.2110E-02
1.0273E-01 1.4064E-01 1.6242E-01 1.8624E-01 1.9455E-01 2.3542E-01
2.4493E-01 2.7178E-01 2.8309E-01 2.9149E-01 2.9900E-01 3.0753E-01
3.1203E-01 3.1253E-01 3.1915E-01 3.4603E-01 3.7841E-01 3.8571E-01
3.9018E-01 3.9468E-01 3.9688E-01 4.0413E-01 4.1635E-01 4.2092E-01
4.3327E-01 4.5474E-01 4.7579E-01 5.2059E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 3.46E-02 2.82E-02 2.64E-02 3.23E-02 2.26E-02 2.17E-02 2.69E-02
2.39E-02
res: 1.83E-02 1.68E-02 3.04E-02 2.47E-02 2.61E-02 2.86E-02 2.98E-02
3.21E-02
res: 3.58E-02 3.17E-02 2.80E-02 4.33E-02 1.75E-02 2.27E-02 1.98E-02
1.73E-02
res: 1.96E-02 1.81E-02 2.48E-02 1.30E-02 2.37E-02 1.77E-02 1.93E-02
2.06E-02
res: 2.56E-02 2.77E-02 2.65E-02 3.19E-02 3.01E-02 3.02E-02 2.16E-02
3.11E-02
ene: -2.80E-01 -1.94E-01 -1.38E-01 -1.20E-01 -5.01E-02 -2.55E-02 -1.13E-02
2.22E-03
ene: 3.89E-02 6.84E-02 8.44E-02 9.53E-02 1.16E-01 1.43E-01 1.66E-01
2.06E-01
ene: 2.11E-01 2.53E-01 2.62E-01 2.80E-01 2.90E-01 2.99E-01 3.03E-01
3.13E-01
ene: 3.22E-01 3.25E-01 3.34E-01 3.52E-01 3.89E-01 3.93E-01 3.97E-01
4.05E-01
ene: 4.09E-01 4.18E-01 4.23E-01 4.32E-01 4.63E-01 4.88E-01 5.08E-01
5.41E-01
res: 5.71E-05 3.05E-05 1.63E-05 4.44E-05 1.34E-04 3.98E-05 5.04E-05
1.71E-04
res: 4.55E-05 7.01E-05 3.66E-05 1.25E-04 1.14E-04 1.35E-04 2.08E-04
4.30E-04
res: 5.14E-04 7.97E-04 9.14E-04 1.03E-03 1.12E-03 1.14E-03 1.15E-03
9.78E-04
res: 1.01E-03 1.11E-03 1.36E-03 1.25E-03 2.66E-03 8.96E-04 1.61E-03
2.39E-03
res: 1.74E-03 1.62E-03 1.39E-03 2.38E-03 7.71E-03 2.96E-03 6.10E-03
1.60E-02
ene: -2.82E-01 -1.95E-01 -1.39E-01 -1.22E-01 -5.53E-02 -2.70E-02 -1.33E-02
-2.67E-03
ene: 3.72E-02 6.57E-02 8.28E-02 9.05E-02 1.11E-01 1.38E-01 1.58E-01
1.95E-01
ene: 2.00E-01 2.40E-01 2.44E-01 2.69E-01 2.77E-01 2.90E-01 2.94E-01
3.06E-01
ene: 3.16E-01 3.18E-01 3.27E-01 3.46E-01 3.79E-01 3.88E-01 3.90E-01
3.94E-01
ene: 4.01E-01 4.10E-01 4.18E-01 4.22E-01 4.41E-01 4.75E-01 4.90E-01
5.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 888
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8221E-01 -1.9496E-01 -1.3854E-01 -1.2214E-01 -5.5332E-02 -2.7018E-02
-1.3286E-02 -2.6746E-03 3.7206E-02 6.5655E-02 8.2818E-02 9.0531E-02
1.1118E-01 1.3829E-01 1.5809E-01 1.9519E-01 1.9977E-01 2.4015E-01
2.4424E-01 2.6894E-01 2.7717E-01 2.9042E-01 2.9409E-01 3.0604E-01
3.1624E-01 3.1795E-01 3.2681E-01 3.4555E-01 3.7852E-01 3.8839E-01
3.8996E-01 3.9420E-01 4.0144E-01 4.1003E-01 4.1752E-01 4.2165E-01
4.4116E-01 4.7495E-01 4.8992E-01 5.1159E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 3.22E-02 2.92E-02 2.83E-02 2.31E-02 2.63E-02 2.43E-02 2.07E-02
2.23E-02
res: 2.34E-02 2.51E-02 2.64E-02 2.36E-02 2.32E-02 2.47E-02 3.12E-02
3.60E-02
res: 2.93E-02 3.00E-02 3.73E-02 4.46E-02 1.54E-02 2.19E-02 1.14E-02
1.63E-02
res: 2.28E-02 1.64E-02 1.77E-02 1.92E-02 2.62E-02 1.79E-02 2.06E-02
2.52E-02
res: 2.71E-02 2.43E-02 2.46E-02 2.56E-02 2.42E-02 2.25E-02 2.45E-02
2.32E-02
ene: -2.70E-01 -2.11E-01 -1.33E-01 -1.22E-01 -4.73E-02 -3.67E-02 -3.03E-02
1.31E-02
ene: 3.61E-02 7.12E-02 8.87E-02 1.02E-01 1.29E-01 1.56E-01 1.60E-01
2.01E-01
ene: 2.15E-01 2.41E-01 2.63E-01 2.71E-01 2.91E-01 2.97E-01 3.04E-01
3.13E-01
ene: 3.28E-01 3.31E-01 3.42E-01 3.52E-01 3.86E-01 3.95E-01 3.99E-01
4.04E-01
ene: 4.09E-01 4.24E-01 4.27E-01 4.45E-01 4.50E-01 4.75E-01 4.93E-01
5.26E-01
res: 2.37E-05 3.99E-05 5.36E-05 2.24E-05 4.05E-05 3.17E-05 4.98E-05
7.56E-05
res: 4.94E-05 4.20E-05 3.59E-05 7.25E-05 1.52E-04 7.71E-05 1.86E-04
2.87E-04
res: 2.52E-04 3.72E-04 5.99E-04 1.85E-03 1.21E-03 1.41E-03 1.31E-03
1.21E-03
res: 7.50E-04 1.80E-03 1.40E-03 1.46E-03 1.61E-03 2.42E-03 1.26E-03
1.80E-03
res: 2.60E-03 1.85E-03 1.74E-03 1.97E-03 1.71E-03 2.27E-03 4.26E-03
7.20E-03
ene: -2.71E-01 -2.13E-01 -1.35E-01 -1.24E-01 -4.91E-02 -3.81E-02 -3.24E-02
9.62E-03
ene: 3.39E-02 6.90E-02 8.71E-02 9.83E-02 1.22E-01 1.53E-01 1.54E-01
1.95E-01
ene: 2.09E-01 2.34E-01 2.47E-01 2.56E-01 2.80E-01 2.88E-01 2.94E-01
3.06E-01
ene: 3.21E-01 3.22E-01 3.35E-01 3.45E-01 3.79E-01 3.85E-01 3.93E-01
3.96E-01
ene: 4.00E-01 4.16E-01 4.21E-01 4.36E-01 4.40E-01 4.66E-01 4.80E-01
5.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 900
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7091E-01 -2.1307E-01 -1.3472E-01 -1.2366E-01 -4.9051E-02 -3.8079E-02
-3.2367E-02 9.6212E-03 3.3939E-02 6.9047E-02 8.7053E-02 9.8308E-02
1.2214E-01 1.5317E-01 1.5428E-01 1.9451E-01 2.0899E-01 2.3377E-01
2.4681E-01 2.5615E-01 2.7995E-01 2.8786E-01 2.9386E-01 3.0557E-01
3.2150E-01 3.2220E-01 3.3526E-01 3.4493E-01 3.7900E-01 3.8468E-01
3.9328E-01 3.9562E-01 4.0009E-01 4.1557E-01 4.2072E-01 4.3551E-01
4.4028E-01 4.6609E-01 4.7989E-01 5.1055E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 3.40E-02 3.37E-02 2.92E-02 2.87E-02 2.32E-02 2.34E-02 2.02E-02
2.49E-02
res: 2.28E-02 2.45E-02 2.09E-02 3.06E-02 2.68E-02 2.84E-02 2.37E-02
3.61E-02
res: 3.10E-02 2.81E-02 3.23E-02 3.42E-02 1.74E-02 1.81E-02 1.76E-02
1.49E-02
res: 1.96E-02 2.35E-02 1.52E-02 1.67E-02 2.56E-02 2.76E-02 2.01E-02
2.69E-02
res: 2.39E-02 2.27E-02 2.19E-02 2.08E-02 2.42E-02 2.23E-02 2.48E-02
2.48E-02
ene: -2.54E-01 -2.34E-01 -1.27E-01 -1.23E-01 -5.31E-02 -4.75E-02 -1.95E-02
-1.02E-03
ene: 4.57E-02 6.10E-02 1.03E-01 1.14E-01 1.29E-01 1.58E-01 1.81E-01
1.93E-01
ene: 2.23E-01 2.33E-01 2.53E-01 2.57E-01 2.91E-01 2.94E-01 3.07E-01
3.16E-01
ene: 3.32E-01 3.36E-01 3.46E-01 3.48E-01 3.87E-01 3.90E-01 3.99E-01
4.03E-01
ene: 4.13E-01 4.23E-01 4.31E-01 4.38E-01 4.71E-01 4.87E-01 5.01E-01
5.20E-01
res: 1.44E-05 1.59E-05 4.56E-05 1.65E-05 2.36E-05 4.61E-05 5.37E-05
4.56E-05
res: 6.17E-05 5.45E-05 7.97E-05 6.76E-05 3.35E-05 1.10E-04 3.28E-04
3.32E-04
res: 3.68E-04 4.34E-04 4.89E-04 1.05E-03 5.74E-04 1.39E-03 1.13E-03
2.33E-03
res: 1.38E-03 2.54E-03 1.05E-03 1.13E-03 1.39E-03 1.75E-03 1.85E-03
2.33E-03
res: 1.46E-03 1.26E-03 1.56E-03 2.18E-03 4.42E-03 4.94E-03 4.79E-03
5.22E-03
ene: -2.55E-01 -2.35E-01 -1.29E-01 -1.24E-01 -5.43E-02 -4.95E-02 -2.24E-02
-2.74E-03
ene: 4.28E-02 5.81E-02 9.96E-02 1.12E-01 1.27E-01 1.53E-01 1.72E-01
1.85E-01
ene: 2.17E-01 2.25E-01 2.45E-01 2.46E-01 2.83E-01 2.86E-01 2.99E-01
3.05E-01
ene: 3.24E-01 3.25E-01 3.41E-01 3.43E-01 3.80E-01 3.81E-01 3.92E-01
3.95E-01
ene: 4.06E-01 4.17E-01 4.22E-01 4.28E-01 4.58E-01 4.74E-01 4.88E-01
5.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 912
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.5465E-01 -2.3458E-01 -1.2869E-01 -1.2423E-01 -5.4345E-02 -4.9500E-02
-2.2354E-02 -2.7387E-03 4.2762E-02 5.8142E-02 9.9562E-02 1.1160E-01
1.2678E-01 1.5276E-01 1.7185E-01 1.8474E-01 2.1699E-01 2.2453E-01
2.4481E-01 2.4602E-01 2.8308E-01 2.8592E-01 2.9891E-01 3.0509E-01
3.2389E-01 3.2522E-01 3.4094E-01 3.4332E-01 3.7969E-01 3.8132E-01
3.9193E-01 3.9451E-01 4.0609E-01 4.1750E-01 4.2215E-01 4.2813E-01
4.5762E-01 4.7415E-01 4.8844E-01 5.0636E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 3.40E-02 2.06E-02 2.57E-02 2.42E-02 3.72E-02 2.87E-02 2.28E-02
2.38E-02
res: 1.55E-02 1.76E-02 1.59E-02 2.71E-02 2.14E-02 2.56E-02 2.79E-02
2.86E-02
res: 2.45E-02 3.06E-02 4.18E-02 3.75E-02 1.60E-02 1.60E-02 2.50E-02
1.76E-02
res: 2.24E-02 2.25E-02 1.85E-02 2.14E-02 1.75E-02 1.80E-02 1.97E-02
2.62E-02
res: 2.75E-02 2.59E-02 2.59E-02 2.67E-02 2.70E-02 3.34E-02 2.01E-02
2.79E-02
ene: -2.43E-01 -1.90E-01 -1.49E-01 -1.14E-01 -4.41E-02 -3.30E-02 -2.56E-02
1.43E-02
ene: 4.72E-02 4.88E-02 7.32E-02 8.12E-02 1.10E-01 1.23E-01 1.41E-01
1.55E-01
ene: 1.89E-01 2.13E-01 2.60E-01 2.67E-01 3.04E-01 3.05E-01 3.10E-01
3.15E-01
ene: 3.16E-01 3.19E-01 3.24E-01 3.39E-01 3.90E-01 3.96E-01 4.03E-01
4.11E-01
ene: 4.13E-01 4.19E-01 4.23E-01 4.27E-01 4.32E-01 4.38E-01 5.07E-01
5.67E-01
res: 3.38E-05 1.76E-05 2.29E-05 1.99E-05 2.63E-05 4.50E-05 4.76E-05
4.94E-05
res: 1.30E-04 8.08E-05 8.22E-05 7.69E-05 5.99E-05 1.13E-04 5.58E-05
7.44E-05
res: 1.70E-04 2.96E-04 5.65E-04 5.17E-04 6.29E-04 5.96E-04 5.79E-04
8.47E-04
res: 5.37E-04 1.38E-03 1.09E-03 7.37E-04 1.56E-03 2.76E-03 6.43E-04
1.39E-03
res: 1.47E-03 2.03E-03 1.05E-03 3.02E-03 3.00E-03 1.79E-03 7.68E-03
9.05E-03
ene: -2.44E-01 -1.91E-01 -1.49E-01 -1.15E-01 -4.52E-02 -3.51E-02 -2.77E-02
1.22E-02
ene: 4.18E-02 4.56E-02 6.99E-02 7.83E-02 1.08E-01 1.19E-01 1.39E-01
1.51E-01
ene: 1.85E-01 2.06E-01 2.50E-01 2.60E-01 2.97E-01 3.00E-01 3.05E-01
3.08E-01
ene: 3.11E-01 3.13E-01 3.18E-01 3.35E-01 3.82E-01 3.86E-01 3.98E-01
4.05E-01
ene: 4.05E-01 4.11E-01 4.13E-01 4.18E-01 4.20E-01 4.31E-01 4.89E-01
5.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 924
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.4449E-01 -1.9094E-01 -1.4949E-01 -1.1496E-01 -4.5187E-02 -3.5149E-02
-2.7745E-02 1.2180E-02 4.1805E-02 4.5593E-02 6.9885E-02 7.8347E-02
1.0814E-01 1.1892E-01 1.3873E-01 1.5125E-01 1.8468E-01 2.0586E-01
2.5032E-01 2.6036E-01 2.9653E-01 2.9953E-01 3.0477E-01 3.0759E-01
3.1068E-01 3.1280E-01 3.1767E-01 3.3465E-01 3.8194E-01 3.8571E-01
3.9762E-01 4.0487E-01 4.0522E-01 4.1110E-01 4.1271E-01 4.1752E-01
4.1992E-01 4.3132E-01 4.8859E-01 5.3222E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 4.06E-02 2.54E-02 2.76E-02 2.77E-02 2.64E-02 2.08E-02 2.47E-02
1.91E-02
res: 2.11E-02 1.43E-02 2.18E-02 2.69E-02 2.50E-02 2.79E-02 2.82E-02
3.30E-02
res: 3.13E-02 3.80E-02 4.02E-02 4.18E-02 1.75E-02 1.72E-02 2.53E-02
2.11E-02
res: 1.99E-02 2.22E-02 1.80E-02 2.30E-02 1.45E-02 1.60E-02 2.50E-02
3.02E-02
res: 2.22E-02 2.87E-02 2.66E-02 2.60E-02 2.72E-02 3.41E-02 1.77E-02
2.77E-02
ene: -2.38E-01 -1.85E-01 -1.57E-01 -1.22E-01 -5.06E-02 -2.76E-02 -2.36E-02
1.50E-02
ene: 2.71E-02 6.25E-02 6.70E-02 8.79E-02 1.00E-01 1.24E-01 1.49E-01
1.79E-01
ene: 2.04E-01 2.25E-01 2.55E-01 2.74E-01 3.01E-01 3.06E-01 3.12E-01
3.18E-01
ene: 3.18E-01 3.22E-01 3.29E-01 3.38E-01 3.90E-01 4.00E-01 4.07E-01
4.10E-01
ene: 4.14E-01 4.16E-01 4.27E-01 4.34E-01 4.43E-01 4.65E-01 5.13E-01
5.27E-01
res: 3.08E-05 3.86E-05 2.71E-05 2.09E-05 5.03E-05 3.98E-05 5.38E-05
2.32E-05
res: 1.02E-04 9.39E-05 1.19E-04 1.64E-05 1.52E-04 9.91E-05 1.70E-04
4.02E-04
res: 2.58E-04 3.21E-04 4.99E-04 1.38E-03 6.64E-04 2.82E-04 8.93E-04
1.92E-03
res: 1.18E-03 1.36E-03 1.78E-03 6.89E-04 8.12E-04 1.99E-03 9.08E-04
8.51E-04
res: 2.27E-03 1.87E-03 1.89E-03 2.39E-03 5.87E-03 3.92E-03 3.30E-03
3.23E-03
ene: -2.39E-01 -1.86E-01 -1.58E-01 -1.23E-01 -5.26E-02 -2.90E-02 -2.56E-02
1.40E-02
ene: 2.33E-02 5.91E-02 6.31E-02 8.72E-02 9.53E-02 1.19E-01 1.43E-01
1.68E-01
ene: 1.99E-01 2.17E-01 2.47E-01 2.56E-01 2.95E-01 3.02E-01 3.03E-01
3.07E-01
ene: 3.12E-01 3.16E-01 3.20E-01 3.34E-01 3.86E-01 3.94E-01 4.00E-01
4.04E-01
ene: 4.05E-01 4.08E-01 4.19E-01 4.22E-01 4.25E-01 4.53E-01 5.03E-01
5.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 936
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.3910E-01 -1.8625E-01 -1.5850E-01 -1.2265E-01 -5.2608E-02 -2.9022E-02
-2.5583E-02 1.4004E-02 2.3336E-02 5.9141E-02 6.3081E-02 8.7174E-02
9.5319E-02 1.1935E-01 1.4332E-01 1.6797E-01 1.9859E-01 2.1666E-01
2.4748E-01 2.5638E-01 2.9480E-01 3.0184E-01 3.0308E-01 3.0666E-01
3.1191E-01 3.1619E-01 3.1971E-01 3.3432E-01 3.8645E-01 3.9380E-01
4.0030E-01 4.0396E-01 4.0504E-01 4.0817E-01 4.1875E-01 4.2241E-01
4.2506E-01 4.5266E-01 5.0285E-01 5.0965E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 4.45E-02 3.83E-02 3.55E-02 3.22E-02 2.35E-02 2.31E-02 2.04E-02
1.78E-02
res: 1.92E-02 1.58E-02 2.78E-02 2.24E-02 2.52E-02 2.25E-02 2.43E-02
2.51E-02
res: 2.44E-02 2.96E-02 3.96E-02 3.81E-02 1.84E-02 1.70E-02 1.96E-02
2.18E-02
res: 1.66E-02 2.46E-02 2.16E-02 1.65E-02 2.77E-02 2.30E-02 1.54E-02
2.22E-02
res: 3.20E-02 2.66E-02 2.47E-02 2.20E-02 2.51E-02 2.15E-02 2.68E-02
2.05E-02
ene: -2.27E-01 -1.76E-01 -1.74E-01 -1.33E-01 -5.24E-02 -2.23E-02 -1.73E-02
4.54E-04
ene: 2.58E-02 4.84E-02 5.62E-02 9.27E-02 1.08E-01 1.35E-01 1.68E-01
1.90E-01
ene: 2.21E-01 2.42E-01 2.52E-01 2.65E-01 3.01E-01 3.07E-01 3.12E-01
3.13E-01
ene: 3.19E-01 3.23E-01 3.29E-01 3.40E-01 3.96E-01 4.02E-01 4.06E-01
4.12E-01
ene: 4.16E-01 4.26E-01 4.34E-01 4.42E-01 4.52E-01 4.77E-01 4.90E-01
5.05E-01
res: 1.68E-05 3.77E-05 2.24E-05 3.07E-05 4.75E-05 3.04E-05 3.48E-05
2.86E-05
res: 7.81E-05 5.42E-05 5.54E-05 6.28E-05 7.70E-05 1.27E-04 1.49E-04
3.69E-04
res: 5.28E-04 1.20E-03 1.00E-03 1.50E-03 7.51E-04 6.64E-04 7.08E-04
1.08E-03
res: 8.98E-04 5.37E-04 1.77E-03 1.27E-03 1.00E-03 1.01E-03 1.75E-03
2.37E-03
res: 1.77E-03 1.15E-03 2.06E-03 1.89E-03 6.23E-03 2.14E-03 5.27E-03
2.31E-03
ene: -2.29E-01 -1.78E-01 -1.75E-01 -1.35E-01 -5.46E-02 -2.38E-02 -1.90E-02
-6.15E-04
ene: 2.23E-02 4.63E-02 5.39E-02 9.04E-02 1.05E-01 1.30E-01 1.62E-01
1.80E-01
ene: 2.12E-01 2.27E-01 2.40E-01 2.48E-01 2.95E-01 3.02E-01 3.05E-01
3.08E-01
ene: 3.13E-01 3.19E-01 3.23E-01 3.34E-01 3.92E-01 3.96E-01 3.98E-01
4.03E-01
ene: 4.08E-01 4.20E-01 4.23E-01 4.34E-01 4.39E-01 4.69E-01 4.76E-01
4.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 948
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.2859E-01 -1.7760E-01 -1.7487E-01 -1.3471E-01 -5.4617E-02 -2.3818E-02
-1.8953E-02 -6.1518E-04 2.2285E-02 4.6323E-02 5.3907E-02 9.0386E-02
1.0459E-01 1.3025E-01 1.6171E-01 1.7997E-01 2.1235E-01 2.2678E-01
2.4006E-01 2.4820E-01 2.9481E-01 3.0229E-01 3.0475E-01 3.0766E-01
3.1338E-01 3.1878E-01 3.2253E-01 3.3422E-01 3.9212E-01 3.9638E-01
3.9815E-01 4.0318E-01 4.0840E-01 4.1981E-01 4.2349E-01 4.3434E-01
4.3910E-01 4.6877E-01 4.7613E-01 4.9714E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 4.16E-02 3.19E-02 2.92E-02 2.86E-02 3.01E-02 2.89E-02 2.59E-02
1.99E-02
res: 2.01E-02 1.42E-02 2.26E-02 2.97E-02 2.83E-02 2.17E-02 2.78E-02
3.00E-02
res: 3.33E-02 2.72E-02 2.93E-02 4.61E-02 1.65E-02 1.68E-02 1.75E-02
1.89E-02
res: 1.98E-02 2.38E-02 1.19E-02 2.17E-02 2.62E-02 3.03E-02 2.40E-02
2.69E-02
res: 2.45E-02 2.44E-02 2.30E-02 2.69E-02 2.09E-02 1.87E-02 1.89E-02
2.54E-02
ene: -2.12E-01 -1.94E-01 -1.63E-01 -1.48E-01 -4.56E-02 -3.13E-02 -7.70E-03
2.35E-03
ene: 1.78E-02 3.27E-02 5.53E-02 7.45E-02 1.43E-01 1.66E-01 1.67E-01
1.91E-01
ene: 2.29E-01 2.39E-01 2.45E-01 2.57E-01 3.04E-01 3.07E-01 3.15E-01
3.20E-01
ene: 3.24E-01 3.26E-01 3.35E-01 3.41E-01 4.00E-01 4.02E-01 4.05E-01
4.12E-01
ene: 4.26E-01 4.36E-01 4.44E-01 4.45E-01 4.51E-01 4.65E-01 4.80E-01
5.03E-01
res: 1.46E-05 1.49E-05 2.03E-05 1.82E-05 4.34E-05 6.30E-05 3.57E-05
2.36E-05
res: 6.54E-05 5.30E-05 3.84E-05 9.49E-05 1.37E-04 2.95E-04 1.05E-04
7.08E-04
res: 3.86E-04 3.26E-04 1.03E-03 1.53E-03 5.40E-04 9.45E-04 6.04E-04
5.59E-04
res: 9.18E-04 2.36E-03 8.17E-04 2.09E-03 1.03E-03 1.53E-03 2.16E-03
3.35E-03
res: 1.67E-03 1.81E-03 1.30E-03 7.52E-04 1.46E-03 3.39E-03 3.25E-03
8.28E-03
ene: -2.14E-01 -1.95E-01 -1.64E-01 -1.49E-01 -4.77E-02 -3.38E-02 -9.41E-03
1.32E-03
ene: 1.51E-02 3.05E-02 5.37E-02 7.10E-02 1.38E-01 1.57E-01 1.63E-01
1.76E-01
ene: 2.22E-01 2.30E-01 2.33E-01 2.39E-01 2.97E-01 3.01E-01 3.09E-01
3.12E-01
ene: 3.15E-01 3.17E-01 3.29E-01 3.33E-01 3.94E-01 3.95E-01 3.98E-01
4.00E-01
ene: 4.20E-01 4.28E-01 4.36E-01 4.41E-01 4.44E-01 4.51E-01 4.69E-01
4.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 960
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.1353E-01 -1.9507E-01 -1.6440E-01 -1.4949E-01 -4.7692E-02 -3.3769E-02
-9.4142E-03 1.3154E-03 1.5073E-02 3.0482E-02 5.3703E-02 7.1048E-02
1.3791E-01 1.5740E-01 1.6266E-01 1.7648E-01 2.2172E-01 2.2988E-01
2.3306E-01 2.3906E-01 2.9740E-01 3.0082E-01 3.0916E-01 3.1206E-01
3.1499E-01 3.1707E-01 3.2862E-01 3.3289E-01 3.9356E-01 3.9472E-01
3.9789E-01 4.0016E-01 4.1953E-01 4.2815E-01 4.3639E-01 4.4098E-01
4.4354E-01 4.5126E-01 4.6899E-01 4.7956E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 3.12E-02 2.81E-02 2.78E-02 2.84E-02 3.19E-02 2.80E-02 2.11E-02
2.08E-02
res: 1.77E-02 2.17E-02 2.22E-02 2.86E-02 3.00E-02 3.12E-02 3.02E-02
2.87E-02
res: 3.31E-02 3.77E-02 3.93E-02 4.70E-02 1.55E-02 1.81E-02 1.84E-02
1.29E-02
res: 1.38E-02 2.28E-02 1.89E-02 1.79E-02 1.52E-02 2.40E-02 2.02E-02
2.35E-02
res: 2.14E-02 2.65E-02 2.04E-02 2.40E-02 2.48E-02 1.37E-02 2.12E-02
2.11E-02
ene: -3.25E-01 -2.38E-01 -1.45E-01 -1.21E-01 -6.32E-02 -2.67E-02 4.27E-03
5.38E-02
ene: 7.96E-02 1.02E-01 1.09E-01 1.50E-01 1.58E-01 1.75E-01 1.94E-01
2.24E-01
ene: 2.39E-01 2.57E-01 2.60E-01 2.70E-01 2.76E-01 2.90E-01 3.02E-01
3.10E-01
ene: 3.27E-01 3.37E-01 3.46E-01 3.53E-01 3.62E-01 3.70E-01 3.89E-01
3.97E-01
ene: 4.06E-01 4.15E-01 4.28E-01 4.40E-01 4.47E-01 4.63E-01 5.07E-01
5.27E-01
res: 8.13E-05 4.19E-05 1.65E-05 5.93E-05 3.76E-05 5.73E-05 1.11E-04
1.13E-04
res: 6.13E-05 1.68E-04 7.56E-05 1.03E-04 1.23E-04 2.36E-04 4.18E-04
2.94E-04
res: 6.87E-04 4.90E-04 1.03E-03 6.76E-04 1.58E-03 1.25E-03 9.92E-04
5.82E-04
res: 1.55E-03 5.58E-04 1.10E-03 6.85E-04 2.71E-03 2.57E-03 7.34E-04
2.36E-03
res: 1.15E-03 2.41E-03 3.49E-03 1.03E-03 1.36E-03 2.54E-03 4.86E-03
6.13E-03
ene: -3.28E-01 -2.40E-01 -1.46E-01 -1.24E-01 -6.46E-02 -2.91E-02 1.02E-04
4.91E-02
ene: 7.73E-02 9.57E-02 1.06E-01 1.46E-01 1.53E-01 1.68E-01 1.86E-01
2.17E-01
ene: 2.29E-01 2.47E-01 2.51E-01 2.60E-01 2.62E-01 2.81E-01 2.92E-01
3.05E-01
ene: 3.17E-01 3.32E-01 3.39E-01 3.48E-01 3.52E-01 3.56E-01 3.81E-01
3.85E-01
ene: 4.00E-01 4.06E-01 4.17E-01 4.36E-01 4.40E-01 4.53E-01 4.94E-01
5.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 972
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.2825E-01 -2.4007E-01 -1.4592E-01 -1.2376E-01 -6.4602E-02 -2.9063E-02
1.0219E-04 4.9092E-02 7.7320E-02 9.5675E-02 1.0646E-01 1.4569E-01
1.5291E-01 1.6848E-01 1.8578E-01 2.1719E-01 2.2930E-01 2.4685E-01
2.5060E-01 2.5999E-01 2.6154E-01 2.8089E-01 2.9217E-01 3.0452E-01
3.1666E-01 3.3248E-01 3.3866E-01 3.4753E-01 3.5228E-01 3.5608E-01
3.8096E-01 3.8541E-01 3.9994E-01 4.0650E-01 4.1696E-01 4.3573E-01
4.4046E-01 4.5262E-01 4.9401E-01 5.0928E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 4.05E-02 2.50E-02 2.97E-02 3.12E-02 2.88E-02 2.68E-02 2.72E-02
2.15E-02
res: 1.87E-02 2.17E-02 2.40E-02 2.77E-02 2.70E-02 3.02E-02 2.35E-02
4.13E-02
res: 3.23E-02 3.59E-02 2.81E-02 4.32E-02 1.56E-02 1.90E-02 1.77E-02
1.98E-02
res: 1.61E-02 1.54E-02 1.94E-02 2.22E-02 1.46E-02 1.94E-02 2.12E-02
1.84E-02
res: 1.86E-02 1.95E-02 2.24E-02 2.05E-02 2.38E-02 1.82E-02 2.50E-02
3.25E-02
ene: -3.19E-01 -2.41E-01 -1.66E-01 -1.17E-01 -6.77E-02 -1.10E-02 2.05E-02
4.26E-02
ene: 8.14E-02 1.08E-01 1.25E-01 1.47E-01 1.67E-01 1.81E-01 1.94E-01
2.18E-01
ene: 2.25E-01 2.58E-01 2.63E-01 2.69E-01 2.71E-01 2.83E-01 3.08E-01
3.22E-01
ene: 3.25E-01 3.33E-01 3.43E-01 3.55E-01 3.64E-01 3.74E-01 3.81E-01
3.94E-01
ene: 4.13E-01 4.21E-01 4.34E-01 4.41E-01 4.49E-01 4.61E-01 4.81E-01
5.23E-01
res: 6.66E-05 4.98E-05 7.65E-05 4.99E-05 2.56E-05 1.09E-04 8.47E-05
5.53E-05
res: 1.08E-04 1.22E-04 1.69E-04 1.16E-04 3.59E-04 1.85E-04 4.32E-04
1.98E-04
res: 7.89E-04 6.90E-04 9.34E-04 1.36E-03 8.02E-04 1.46E-03 1.38E-03
1.04E-03
res: 9.12E-04 1.34E-03 8.68E-04 1.28E-03 1.36E-03 2.51E-03 1.18E-03
3.78E-03
res: 2.28E-03 4.41E-03 4.85E-03 1.34E-03 3.64E-03 7.33E-03 6.74E-03
5.89E-03
ene: -3.22E-01 -2.43E-01 -1.69E-01 -1.20E-01 -6.89E-02 -1.47E-02 1.64E-02
4.08E-02
ene: 7.83E-02 1.04E-01 1.19E-01 1.42E-01 1.59E-01 1.75E-01 1.84E-01
2.12E-01
ene: 2.13E-01 2.46E-01 2.49E-01 2.55E-01 2.62E-01 2.70E-01 2.97E-01
3.12E-01
ene: 3.20E-01 3.26E-01 3.36E-01 3.48E-01 3.55E-01 3.59E-01 3.73E-01
3.77E-01
ene: 4.04E-01 4.08E-01 4.18E-01 4.34E-01 4.38E-01 4.43E-01 4.68E-01
5.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 984
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.2223E-01 -2.4298E-01 -1.6890E-01 -1.1955E-01 -6.8851E-02 -1.4734E-02
1.6445E-02 4.0755E-02 7.8291E-02 1.0382E-01 1.1933E-01 1.4206E-01
1.5915E-01 1.7538E-01 1.8384E-01 2.1190E-01 2.1281E-01 2.4606E-01
2.4943E-01 2.5528E-01 2.6164E-01 2.6983E-01 2.9741E-01 3.1215E-01
3.1953E-01 3.2562E-01 3.3580E-01 3.4823E-01 3.5497E-01 3.5931E-01
3.7272E-01 3.7666E-01 4.0448E-01 4.0849E-01 4.1835E-01 4.3398E-01
4.3789E-01 4.4289E-01 4.6818E-01 5.0879E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 3.68E-02 3.61E-02 3.65E-02 2.74E-02 2.70E-02 2.35E-02 2.61E-02
2.22E-02
res: 1.82E-02 1.83E-02 2.67E-02 2.61E-02 2.23E-02 2.94E-02 2.62E-02
2.95E-02
res: 3.16E-02 3.90E-02 3.36E-02 3.72E-02 1.42E-02 1.88E-02 1.55E-02
2.18E-02
res: 1.77E-02 2.09E-02 1.91E-02 1.46E-02 1.84E-02 1.69E-02 2.39E-02
1.99E-02
res: 1.98E-02 2.15E-02 2.47E-02 2.04E-02 2.42E-02 2.45E-02 2.55E-02
2.44E-02
ene: -3.09E-01 -2.53E-01 -1.77E-01 -1.33E-01 -6.24E-02 -5.62E-04 2.68E-02
6.88E-02
ene: 9.06E-02 1.03E-01 1.38E-01 1.46E-01 1.75E-01 1.84E-01 1.88E-01
2.04E-01
ene: 2.11E-01 2.51E-01 2.54E-01 2.61E-01 2.74E-01 2.78E-01 3.06E-01
3.20E-01
ene: 3.31E-01 3.36E-01 3.49E-01 3.54E-01 3.61E-01 3.75E-01 3.77E-01
3.92E-01
ene: 4.06E-01 4.15E-01 4.31E-01 4.34E-01 4.47E-01 4.68E-01 4.91E-01
5.37E-01
res: 4.30E-05 2.91E-05 3.23E-05 3.98E-05 7.99E-05 1.64E-04 1.06E-04
3.10E-05
res: 4.89E-05 1.06E-04 1.13E-04 1.70E-04 3.39E-04 2.72E-04 3.14E-04
3.61E-04
res: 2.84E-04 5.65E-04 4.32E-04 1.30E-03 1.26E-03 1.96E-03 1.56E-03
8.50E-04
res: 1.07E-03 8.17E-04 1.77E-03 7.77E-04 1.31E-03 1.83E-03 2.18E-03
4.82E-03
res: 1.31E-03 2.46E-03 2.34E-03 2.18E-03 2.23E-03 9.23E-03 4.73E-03
4.79E-03
ene: -3.10E-01 -2.54E-01 -1.78E-01 -1.35E-01 -6.55E-02 -7.44E-03 2.37E-02
6.73E-02
ene: 8.85E-02 9.91E-02 1.33E-01 1.41E-01 1.67E-01 1.76E-01 1.80E-01
1.98E-01
ene: 2.04E-01 2.39E-01 2.46E-01 2.48E-01 2.61E-01 2.63E-01 2.98E-01
3.14E-01
ene: 3.23E-01 3.30E-01 3.38E-01 3.48E-01 3.53E-01 3.63E-01 3.68E-01
3.78E-01
ene: 4.01E-01 4.07E-01 4.20E-01 4.28E-01 4.34E-01 4.48E-01 4.76E-01
5.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 996
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1048E-01 -2.5433E-01 -1.7836E-01 -1.3481E-01 -6.5461E-02 -7.4386E-03
2.3673E-02 6.7332E-02 8.8456E-02 9.9094E-02 1.3305E-01 1.4114E-01
1.6669E-01 1.7616E-01 1.8034E-01 1.9750E-01 2.0413E-01 2.3939E-01
2.4607E-01 2.4813E-01 2.6115E-01 2.6280E-01 2.9799E-01 3.1361E-01
3.2286E-01 3.3046E-01 3.3812E-01 3.4831E-01 3.5318E-01 3.6267E-01
3.6800E-01 3.7840E-01 4.0052E-01 4.0710E-01 4.2023E-01 4.2842E-01
4.3407E-01 4.4839E-01 4.7601E-01 5.2269E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 3.70E-02 3.22E-02 2.38E-02 2.53E-02 2.63E-02 3.32E-02 2.39E-02
2.03E-02
res: 2.06E-02 2.85E-02 2.16E-02 2.68E-02 2.66E-02 2.81E-02 2.93E-02
3.33E-02
res: 3.08E-02 4.14E-02 3.20E-02 4.02E-02 1.56E-02 2.25E-02 1.50E-02
1.77E-02
res: 1.83E-02 2.41E-02 1.70E-02 1.48E-02 1.48E-02 1.59E-02 2.31E-02
2.32E-02
res: 2.44E-02 2.07E-02 2.39E-02 2.10E-02 2.09E-02 2.69E-02 2.52E-02
2.88E-02
ene: -2.91E-01 -2.72E-01 -1.70E-01 -1.53E-01 -4.94E-02 -2.69E-02 6.70E-02
8.34E-02
ene: 9.50E-02 1.01E-01 1.39E-01 1.54E-01 1.60E-01 1.71E-01 1.89E-01
1.99E-01
ene: 2.14E-01 2.32E-01 2.58E-01 2.63E-01 2.73E-01 2.79E-01 3.08E-01
3.12E-01
ene: 3.39E-01 3.44E-01 3.48E-01 3.50E-01 3.68E-01 3.75E-01 3.81E-01
3.92E-01
ene: 4.09E-01 4.17E-01 4.28E-01 4.30E-01 4.39E-01 4.61E-01 4.79E-01
5.03E-01
res: 6.52E-05 3.14E-05 4.36E-05 5.37E-05 5.87E-05 8.37E-05 4.10E-05
4.36E-05
res: 8.28E-05 4.15E-05 1.15E-04 6.73E-05 1.79E-04 1.84E-04 1.97E-04
1.95E-04
res: 2.89E-04 4.15E-04 1.19E-03 1.72E-03 1.81E-03 2.49E-03 1.12E-03
1.05E-03
res: 9.72E-04 8.36E-04 1.06E-03 7.37E-04 1.48E-03 2.72E-03 1.98E-03
2.55E-03
res: 3.68E-03 1.82E-03 1.26E-03 1.76E-03 5.09E-03 2.92E-03 9.28E-03
1.29E-02
ene: -2.94E-01 -2.74E-01 -1.72E-01 -1.55E-01 -5.17E-02 -3.17E-02 6.51E-02
8.16E-02
ene: 9.19E-02 9.88E-02 1.33E-01 1.51E-01 1.55E-01 1.64E-01 1.83E-01
1.94E-01
ene: 2.07E-01 2.23E-01 2.46E-01 2.46E-01 2.59E-01 2.60E-01 2.99E-01
3.05E-01
ene: 3.32E-01 3.37E-01 3.41E-01 3.46E-01 3.56E-01 3.63E-01 3.71E-01
3.84E-01
ene: 3.95E-01 4.07E-01 4.19E-01 4.24E-01 4.25E-01 4.41E-01 4.58E-01
4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1008
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.9371E-01 -2.7361E-01 -1.7162E-01 -1.5520E-01 -5.1705E-02 -3.1728E-02
6.5077E-02 8.1553E-02 9.1911E-02 9.8786E-02 1.3319E-01 1.5099E-01
1.5451E-01 1.6445E-01 1.8289E-01 1.9369E-01 2.0739E-01 2.2275E-01
2.4552E-01 2.4604E-01 2.5906E-01 2.6040E-01 2.9938E-01 3.0495E-01
3.3209E-01 3.3731E-01 3.4116E-01 3.4626E-01 3.5607E-01 3.6311E-01
3.7082E-01 3.8366E-01 3.9474E-01 4.0651E-01 4.1862E-01 4.2394E-01
4.2519E-01 4.4054E-01 4.5810E-01 4.7471E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 3.38E-02 3.93E-02 2.97E-02 2.24E-02 2.74E-02 2.34E-02 2.01E-02
2.61E-02
res: 2.10E-02 2.40E-02 1.89E-02 2.49E-02 2.75E-02 2.28E-02 2.83E-02
2.91E-02
res: 3.32E-02 2.71E-02 3.72E-02 4.70E-02 1.76E-02 1.95E-02 2.25E-02
1.52E-02
res: 1.45E-02 2.08E-02 2.25E-02 1.23E-02 1.47E-02 3.02E-02 1.92E-02
2.33E-02
res: 2.10E-02 2.36E-02 2.60E-02 2.39E-02 2.18E-02 1.88E-02 2.77E-02
2.16E-02
ene: -3.12E-01 -2.25E-01 -1.34E-01 -1.15E-01 -5.43E-02 -1.43E-02 -3.32E-03
1.85E-02
ene: 4.84E-02 6.51E-02 1.01E-01 1.27E-01 1.39E-01 1.68E-01 2.08E-01
2.16E-01
ene: 2.29E-01 2.46E-01 2.53E-01 2.70E-01 2.84E-01 2.92E-01 2.99E-01
3.19E-01
ene: 3.22E-01 3.29E-01 3.37E-01 3.55E-01 3.78E-01 3.84E-01 3.89E-01
4.01E-01
ene: 4.10E-01 4.21E-01 4.26E-01 4.42E-01 4.57E-01 4.72E-01 4.89E-01
5.22E-01
res: 2.85E-05 2.68E-05 4.50E-05 4.66E-05 9.67E-05 5.04E-05 5.85E-05
5.12E-05
res: 1.15E-04 7.62E-05 9.63E-05 1.05E-04 6.18E-05 1.57E-04 2.87E-04
3.65E-04
res: 3.75E-04 5.14E-04 4.58E-04 6.67E-04 1.06E-03 1.35E-03 1.12E-03
1.36E-03
res: 1.28E-03 8.15E-04 1.88E-03 7.43E-04 1.87E-03 1.33E-03 1.38E-03
1.27E-03
res: 3.10E-03 4.68E-03 4.11E-03 3.92E-03 3.54E-03 2.56E-03 1.89E-03
8.81E-03
ene: -3.13E-01 -2.27E-01 -1.35E-01 -1.16E-01 -5.80E-02 -1.63E-02 -5.18E-03
1.68E-02
ene: 4.40E-02 6.17E-02 9.67E-02 1.23E-01 1.36E-01 1.63E-01 2.00E-01
2.08E-01
ene: 2.21E-01 2.37E-01 2.44E-01 2.61E-01 2.72E-01 2.80E-01 2.90E-01
3.11E-01
ene: 3.14E-01 3.23E-01 3.26E-01 3.50E-01 3.69E-01 3.74E-01 3.84E-01
3.95E-01
ene: 3.97E-01 4.05E-01 4.14E-01 4.30E-01 4.47E-01 4.62E-01 4.83E-01
5.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1020
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1297E-01 -2.2664E-01 -1.3546E-01 -1.1637E-01 -5.7966E-02 -1.6273E-02
-5.1813E-03 1.6813E-02 4.3961E-02 6.1678E-02 9.6667E-02 1.2308E-01
1.3573E-01 1.6301E-01 1.9993E-01 2.0833E-01 2.2104E-01 2.3687E-01
2.4368E-01 2.6071E-01 2.7178E-01 2.8013E-01 2.8967E-01 3.1098E-01
3.1435E-01 3.2326E-01 3.2604E-01 3.5024E-01 3.6856E-01 3.7418E-01
3.8357E-01 3.9496E-01 3.9686E-01 4.0537E-01 4.1367E-01 4.3006E-01
4.4709E-01 4.6189E-01 4.8255E-01 5.0020E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 3.41E-02 3.54E-02 2.56E-02 2.87E-02 2.93E-02 2.69E-02 2.14E-02
2.46E-02
res: 2.01E-02 1.81E-02 2.14E-02 2.71E-02 2.48E-02 3.00E-02 2.45E-02
2.55E-02
res: 3.46E-02 3.32E-02 3.68E-02 4.60E-02 2.05E-02 1.72E-02 1.64E-02
2.20E-02
res: 1.71E-02 1.55E-02 2.14E-02 1.21E-02 2.10E-02 2.47E-02 2.20E-02
2.51E-02
res: 2.25E-02 2.07E-02 2.46E-02 2.29E-02 2.35E-02 2.54E-02 2.40E-02
2.64E-02
ene: -3.04E-01 -2.28E-01 -1.56E-01 -1.12E-01 -5.47E-02 -1.19E-02 3.08E-03
3.25E-02
ene: 5.17E-02 5.70E-02 1.17E-01 1.25E-01 1.45E-01 1.68E-01 2.02E-01
2.14E-01
ene: 2.33E-01 2.41E-01 2.55E-01 2.69E-01 2.77E-01 2.95E-01 2.99E-01
3.16E-01
ene: 3.29E-01 3.33E-01 3.42E-01 3.54E-01 3.77E-01 3.88E-01 3.90E-01
3.95E-01
ene: 4.12E-01 4.21E-01 4.30E-01 4.41E-01 4.52E-01 4.76E-01 4.87E-01
5.18E-01
res: 7.85E-05 3.20E-05 2.11E-05 3.23E-05 3.20E-05 6.39E-05 7.80E-05
1.22E-04
res: 5.99E-05 6.25E-05 7.38E-05 1.88E-04 1.72E-04 2.04E-04 2.76E-04
3.44E-04
res: 3.98E-04 9.39E-04 7.27E-04 6.08E-04 9.15E-04 2.56E-03 1.84E-03
8.14E-04
res: 1.50E-03 1.10E-03 1.64E-03 1.15E-03 1.89E-03 2.57E-03 1.25E-03
3.51E-03
res: 1.42E-03 2.11E-03 2.26E-03 3.34E-03 2.55E-03 2.81E-03 4.85E-03
9.52E-03
ene: -3.07E-01 -2.30E-01 -1.57E-01 -1.14E-01 -5.61E-02 -1.42E-02 2.21E-04
2.87E-02
ene: 4.96E-02 5.45E-02 1.14E-01 1.18E-01 1.38E-01 1.63E-01 1.94E-01
2.07E-01
ene: 2.24E-01 2.30E-01 2.46E-01 2.61E-01 2.68E-01 2.75E-01 2.90E-01
3.09E-01
ene: 3.19E-01 3.27E-01 3.31E-01 3.48E-01 3.67E-01 3.80E-01 3.81E-01
3.84E-01
ene: 4.05E-01 4.11E-01 4.21E-01 4.30E-01 4.44E-01 4.63E-01 4.71E-01
4.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1032
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0707E-01 -2.2962E-01 -1.5675E-01 -1.1361E-01 -5.6099E-02 -1.4155E-02
2.2050E-04 2.8749E-02 4.9644E-02 5.4469E-02 1.1370E-01 1.1751E-01
1.3831E-01 1.6251E-01 1.9412E-01 2.0688E-01 2.2409E-01 2.3018E-01
2.4647E-01 2.6106E-01 2.6797E-01 2.7459E-01 2.9027E-01 3.0925E-01
3.1885E-01 3.2658E-01 3.3094E-01 3.4813E-01 3.6678E-01 3.7981E-01
3.8134E-01 3.8412E-01 4.0460E-01 4.1148E-01 4.2104E-01 4.3033E-01
4.4439E-01 4.6296E-01 4.7109E-01 4.9868E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 3.52E-02 3.25E-02 2.83E-02 3.05E-02 2.60E-02 2.76E-02 2.30E-02
2.32E-02
res: 2.43E-02 1.64E-02 2.39E-02 3.04E-02 2.33E-02 2.38E-02 2.79E-02
2.62E-02
res: 2.60E-02 3.03E-02 3.43E-02 3.73E-02 1.29E-02 1.35E-02 1.22E-02
1.90E-02
res: 1.87E-02 2.08E-02 1.67E-02 1.60E-02 2.44E-02 1.78E-02 2.63E-02
2.56E-02
res: 2.05E-02 2.34E-02 2.28E-02 2.00E-02 2.35E-02 2.61E-02 2.43E-02
2.51E-02
ene: -2.94E-01 -2.40E-01 -1.65E-01 -1.24E-01 -5.32E-02 -9.64E-03 1.46E-02
3.28E-02
ene: 4.81E-02 8.88E-02 1.15E-01 1.26E-01 1.50E-01 1.78E-01 1.93E-01
2.04E-01
ene: 2.31E-01 2.43E-01 2.57E-01 2.63E-01 2.77E-01 2.93E-01 3.03E-01
3.19E-01
ene: 3.28E-01 3.39E-01 3.47E-01 3.51E-01 3.76E-01 3.84E-01 3.89E-01
3.92E-01
ene: 4.14E-01 4.23E-01 4.35E-01 4.51E-01 4.56E-01 4.74E-01 4.91E-01
5.26E-01
res: 2.67E-05 2.15E-05 1.86E-05 4.47E-05 3.80E-05 7.24E-05 7.57E-05
3.92E-05
res: 5.72E-05 1.15E-04 1.34E-04 1.10E-04 2.22E-04 4.75E-04 4.33E-04
3.82E-04
res: 5.49E-04 7.53E-04 1.32E-03 1.26E-03 9.80E-04 3.79E-03 1.39E-03
2.02E-03
res: 1.21E-03 6.72E-04 1.80E-03 1.33E-03 1.52E-03 1.61E-03 1.65E-03
1.58E-03
res: 2.04E-03 1.85E-03 2.05E-03 3.23E-03 1.85E-03 4.28E-03 9.32E-03
9.75E-03
ene: -2.96E-01 -2.41E-01 -1.66E-01 -1.26E-01 -5.47E-02 -1.22E-02 1.21E-02
3.13E-02
ene: 4.58E-02 8.42E-02 1.11E-01 1.22E-01 1.45E-01 1.68E-01 1.86E-01
1.95E-01
ene: 2.21E-01 2.31E-01 2.44E-01 2.55E-01 2.68E-01 2.72E-01 2.93E-01
3.09E-01
ene: 3.22E-01 3.34E-01 3.37E-01 3.45E-01 3.69E-01 3.76E-01 3.80E-01
3.86E-01
ene: 4.05E-01 4.15E-01 4.25E-01 4.36E-01 4.47E-01 4.60E-01 4.74E-01
5.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1044
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.9556E-01 -2.4077E-01 -1.6572E-01 -1.2612E-01 -5.4726E-02 -1.2152E-02
1.2109E-02 3.1330E-02 4.5814E-02 8.4175E-02 1.1052E-01 1.2174E-01
1.4450E-01 1.6830E-01 1.8607E-01 1.9507E-01 2.2081E-01 2.3084E-01
2.4380E-01 2.5452E-01 2.6818E-01 2.7157E-01 2.9256E-01 3.0864E-01
3.2186E-01 3.3355E-01 3.3742E-01 3.4516E-01 3.6910E-01 3.7632E-01
3.8002E-01 3.8610E-01 4.0490E-01 4.1544E-01 4.2528E-01 4.3566E-01
4.4748E-01 4.5984E-01 4.7353E-01 5.0479E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 3.53E-02 3.21E-02 3.17E-02 2.57E-02 2.28E-02 2.84E-02 2.21E-02
2.32E-02
res: 2.22E-02 2.04E-02 3.10E-02 2.53E-02 2.24E-02 3.10E-02 3.26E-02
3.01E-02
res: 3.29E-02 3.67E-02 3.03E-02 3.40E-02 1.34E-02 1.57E-02 1.55E-02
1.73E-02
res: 1.50E-02 1.67E-02 1.72E-02 1.87E-02 1.71E-02 1.71E-02 2.26E-02
1.68E-02
res: 2.11E-02 2.14E-02 2.38E-02 2.31E-02 2.52E-02 2.44E-02 2.09E-02
2.34E-02
ene: -2.78E-01 -2.59E-01 -1.58E-01 -1.42E-01 -4.23E-02 -2.55E-02 2.15E-02
3.59E-02
ene: 6.79E-02 8.86E-02 1.25E-01 1.35E-01 1.51E-01 1.66E-01 1.90E-01
1.96E-01
ene: 2.30E-01 2.34E-01 2.49E-01 2.59E-01 2.82E-01 2.88E-01 3.10E-01
3.18E-01
ene: 3.34E-01 3.42E-01 3.47E-01 3.51E-01 3.77E-01 3.81E-01 3.89E-01
3.97E-01
ene: 4.15E-01 4.22E-01 4.30E-01 4.35E-01 4.72E-01 4.76E-01 4.82E-01
5.04E-01
res: 2.52E-05 1.84E-05 3.82E-05 5.50E-05 6.41E-05 5.73E-05 3.78E-05
7.61E-05
res: 7.37E-05 3.42E-05 9.36E-05 6.39E-05 9.65E-05 1.87E-04 3.39E-04
4.68E-04
res: 4.44E-04 5.23E-04 5.28E-04 1.66E-03 1.20E-03 2.12E-03 2.55E-03
1.76E-03
res: 9.58E-04 1.21E-03 6.31E-04 1.72E-03 1.06E-03 1.92E-03 1.54E-03
2.08E-03
res: 1.10E-03 2.80E-03 2.38E-03 2.29E-03 4.49E-03 5.11E-03 8.68E-03
4.55E-03
ene: -2.79E-01 -2.60E-01 -1.59E-01 -1.44E-01 -4.42E-02 -2.79E-02 2.00E-02
3.26E-02
ene: 6.48E-02 8.69E-02 1.21E-01 1.32E-01 1.45E-01 1.60E-01 1.82E-01
1.86E-01
ene: 2.22E-01 2.27E-01 2.40E-01 2.45E-01 2.72E-01 2.72E-01 2.97E-01
3.04E-01
ene: 3.28E-01 3.35E-01 3.41E-01 3.43E-01 3.71E-01 3.73E-01 3.83E-01
3.89E-01
ene: 4.07E-01 4.09E-01 4.21E-01 4.26E-01 4.52E-01 4.60E-01 4.64E-01
4.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1056
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7917E-01 -2.5956E-01 -1.5946E-01 -1.4424E-01 -4.4227E-02 -2.7899E-02
2.0017E-02 3.2624E-02 6.4820E-02 8.6861E-02 1.2112E-01 1.3233E-01
1.4546E-01 1.6009E-01 1.8163E-01 1.8617E-01 2.2215E-01 2.2664E-01
2.3960E-01 2.4486E-01 2.7167E-01 2.7208E-01 2.9698E-01 3.0386E-01
3.2822E-01 3.3483E-01 3.4133E-01 3.4330E-01 3.7092E-01 3.7319E-01
3.8297E-01 3.8926E-01 4.0737E-01 4.0884E-01 4.2053E-01 4.2557E-01
4.5208E-01 4.6019E-01 4.6431E-01 4.9501E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 3.09E-02 2.64E-02 3.09E-02 2.57E-02 2.48E-02 2.69E-02 2.09E-02
1.63E-02
res: 1.93E-02 1.98E-02 2.42E-02 2.28E-02 3.05E-02 3.22E-02 3.27E-02
2.74E-02
res: 3.36E-02 3.16E-02 3.09E-02 4.68E-02 2.11E-02 1.98E-02 2.16E-02
1.89E-02
res: 1.57E-02 2.09E-02 2.09E-02 1.93E-02 1.18E-02 2.29E-02 2.05E-02
2.61E-02
res: 2.84E-02 2.59E-02 2.54E-02 2.83E-02 2.34E-02 2.29E-02 2.99E-02
2.77E-02
ene: -2.81E-01 -1.99E-01 -1.32E-01 -1.13E-01 -5.51E-02 -2.26E-02 -1.72E-02
9.81E-03
ene: 4.04E-02 5.34E-02 7.88E-02 1.10E-01 1.16E-01 1.34E-01 1.82E-01
1.86E-01
ene: 2.09E-01 2.41E-01 2.47E-01 2.80E-01 2.88E-01 2.95E-01 3.00E-01
3.09E-01
ene: 3.24E-01 3.27E-01 3.30E-01 3.51E-01 3.83E-01 3.92E-01 4.00E-01
4.02E-01
ene: 4.10E-01 4.13E-01 4.28E-01 4.33E-01 4.49E-01 4.64E-01 4.80E-01
5.36E-01
res: 4.45E-05 3.25E-05 2.28E-05 4.01E-05 4.79E-05 4.02E-05 9.16E-05
3.53E-05
res: 6.10E-05 5.89E-05 1.17E-04 6.48E-05 8.22E-05 7.67E-05 1.47E-04
1.20E-04
res: 2.34E-04 5.42E-04 9.58E-04 5.73E-04 9.32E-04 1.04E-03 6.86E-04
7.15E-04
res: 8.85E-04 8.71E-04 1.66E-03 1.03E-03 1.34E-03 6.10E-04 2.15E-03
1.68E-03
res: 1.62E-03 2.24E-03 3.28E-03 2.62E-03 1.45E-03 4.54E-03 3.20E-03
1.24E-02
ene: -2.83E-01 -2.01E-01 -1.33E-01 -1.15E-01 -5.71E-02 -2.45E-02 -2.05E-02
8.34E-03
ene: 3.82E-02 5.07E-02 7.41E-02 1.07E-01 1.13E-01 1.31E-01 1.78E-01
1.82E-01
ene: 2.02E-01 2.31E-01 2.36E-01 2.72E-01 2.77E-01 2.85E-01 2.92E-01
3.04E-01
ene: 3.16E-01 3.20E-01 3.23E-01 3.46E-01 3.76E-01 3.87E-01 3.88E-01
3.95E-01
ene: 4.02E-01 4.04E-01 4.15E-01 4.24E-01 4.41E-01 4.51E-01 4.70E-01
5.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1068
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8303E-01 -2.0064E-01 -1.3319E-01 -1.1484E-01 -5.7084E-02 -2.4513E-02
-2.0453E-02 8.3392E-03 3.8204E-02 5.0731E-02 7.4109E-02 1.0735E-01
1.1266E-01 1.3088E-01 1.7769E-01 1.8152E-01 2.0166E-01 2.3102E-01
2.3628E-01 2.7197E-01 2.7737E-01 2.8468E-01 2.9216E-01 3.0399E-01
3.1632E-01 3.2047E-01 3.2293E-01 3.4571E-01 3.7618E-01 3.8700E-01
3.8832E-01 3.9522E-01 4.0183E-01 4.0445E-01 4.1546E-01 4.2356E-01
4.4126E-01 4.5086E-01 4.6991E-01 5.1139E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 3.35E-02 3.57E-02 2.79E-02 2.91E-02 3.03E-02 2.49E-02 2.78E-02
1.77E-02
res: 2.21E-02 1.30E-02 2.59E-02 2.95E-02 2.42E-02 2.50E-02 2.61E-02
3.03E-02
res: 3.31E-02 3.24E-02 3.29E-02 4.87E-02 1.60E-02 1.99E-02 1.96E-02
1.58E-02
res: 2.53E-02 2.09E-02 2.31E-02 1.35E-02 2.18E-02 1.59E-02 2.41E-02
2.26E-02
res: 2.85E-02 2.51E-02 2.48E-02 2.44E-02 2.28E-02 2.49E-02 2.61E-02
1.99E-02
ene: -2.76E-01 -2.02E-01 -1.39E-01 -1.19E-01 -5.01E-02 -3.09E-02 -1.87E-02
7.10E-03
ene: 4.85E-02 6.63E-02 9.01E-02 9.21E-02 1.08E-01 1.47E-01 1.81E-01
1.95E-01
ene: 2.12E-01 2.39E-01 2.56E-01 2.78E-01 2.84E-01 2.96E-01 3.00E-01
3.14E-01
ene: 3.26E-01 3.31E-01 3.37E-01 3.49E-01 3.83E-01 3.92E-01 3.99E-01
4.05E-01
ene: 4.09E-01 4.17E-01 4.30E-01 4.36E-01 4.42E-01 4.62E-01 5.11E-01
5.40E-01
res: 3.62E-05 2.61E-05 2.55E-05 4.64E-05 3.17E-05 4.39E-05 3.51E-05
4.62E-05
res: 3.56E-05 5.23E-05 3.79E-05 5.37E-05 3.40E-05 1.04E-04 1.55E-04
2.25E-04
res: 2.49E-04 4.70E-04 1.56E-03 8.70E-04 9.51E-04 1.14E-03 1.53E-03
1.12E-03
res: 8.79E-04 2.00E-03 2.38E-03 7.47E-04 1.61E-03 6.11E-04 1.81E-03
1.33E-03
res: 2.37E-03 2.02E-03 1.07E-03 2.21E-03 2.66E-03 2.13E-03 1.11E-02
2.09E-02
ene: -2.77E-01 -2.04E-01 -1.41E-01 -1.21E-01 -5.15E-02 -3.28E-02 -2.00E-02
4.63E-03
ene: 4.69E-02 6.34E-02 8.81E-02 9.02E-02 1.06E-01 1.43E-01 1.75E-01
1.89E-01
ene: 2.05E-01 2.31E-01 2.42E-01 2.67E-01 2.75E-01 2.85E-01 2.88E-01
3.08E-01
ene: 3.20E-01 3.21E-01 3.28E-01 3.44E-01 3.76E-01 3.88E-01 3.91E-01
3.97E-01
ene: 4.00E-01 4.09E-01 4.23E-01 4.28E-01 4.31E-01 4.54E-01 4.84E-01
5.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1080
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7737E-01 -2.0363E-01 -1.4055E-01 -1.2141E-01 -5.1469E-02 -3.2837E-02
-2.0041E-02 4.6332E-03 4.6878E-02 6.3377E-02 8.8148E-02 9.0181E-02
1.0629E-01 1.4292E-01 1.7455E-01 1.8863E-01 2.0469E-01 2.3108E-01
2.4175E-01 2.6741E-01 2.7497E-01 2.8516E-01 2.8826E-01 3.0781E-01
3.2005E-01 3.2118E-01 3.2810E-01 3.4416E-01 3.7581E-01 3.8826E-01
3.9096E-01 3.9728E-01 4.0018E-01 4.0855E-01 4.2336E-01 4.2780E-01
4.3089E-01 4.5367E-01 4.8431E-01 5.0659E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 3.32E-02 3.99E-02 2.77E-02 2.88E-02 3.14E-02 2.66E-02 2.25E-02
2.06E-02
res: 2.46E-02 1.70E-02 1.74E-02 2.63E-02 2.95E-02 2.80E-02 2.85E-02
2.70E-02
res: 3.92E-02 2.79E-02 3.66E-02 4.23E-02 1.63E-02 1.80E-02 1.59E-02
1.99E-02
res: 1.88E-02 2.12E-02 1.93E-02 1.66E-02 2.31E-02 2.66E-02 2.14E-02
2.51E-02
res: 2.66E-02 2.56E-02 2.94E-02 2.21E-02 2.27E-02 2.16E-02 2.65E-02
1.98E-02
ene: -2.65E-01 -2.13E-01 -1.45E-01 -1.23E-01 -5.85E-02 -3.74E-02 -1.04E-02
1.09E-02
ene: 5.19E-02 6.54E-02 8.76E-02 1.14E-01 1.16E-01 1.66E-01 1.71E-01
1.97E-01
ene: 2.17E-01 2.45E-01 2.53E-01 2.71E-01 2.87E-01 2.93E-01 3.04E-01
3.13E-01
ene: 3.29E-01 3.30E-01 3.41E-01 3.48E-01 3.82E-01 3.92E-01 4.03E-01
4.09E-01
ene: 4.15E-01 4.23E-01 4.36E-01 4.43E-01 4.49E-01 4.64E-01 4.80E-01
5.17E-01
res: 2.41E-05 2.30E-05 3.00E-05 2.56E-05 5.44E-05 4.59E-05 8.66E-05
4.71E-05
res: 5.10E-05 9.96E-05 9.91E-05 7.72E-05 5.74E-05 1.61E-04 2.15E-04
1.71E-04
res: 6.20E-04 1.41E-03 7.72E-04 1.32E-03 1.41E-03 9.95E-04 1.75E-03
1.10E-03
res: 7.92E-04 1.28E-03 1.14E-03 8.64E-04 8.03E-04 1.09E-03 3.35E-03
2.07E-03
res: 4.69E-03 1.92E-03 6.70E-04 2.23E-03 1.79E-03 5.59E-03 3.16E-03
2.32E-02
ene: -2.66E-01 -2.14E-01 -1.46E-01 -1.24E-01 -6.06E-02 -3.94E-02 -1.36E-02
9.07E-03
ene: 4.97E-02 6.13E-02 8.42E-02 1.10E-01 1.14E-01 1.60E-01 1.65E-01
1.91E-01
ene: 2.07E-01 2.31E-01 2.41E-01 2.56E-01 2.76E-01 2.84E-01 2.94E-01
3.06E-01
ene: 3.23E-01 3.25E-01 3.34E-01 3.42E-01 3.77E-01 3.86E-01 3.92E-01
3.99E-01
ene: 4.02E-01 4.14E-01 4.29E-01 4.33E-01 4.40E-01 4.49E-01 4.70E-01
4.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1092
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.6636E-01 -2.1431E-01 -1.4634E-01 -1.2444E-01 -6.0560E-02 -3.9420E-02
-1.3610E-02 9.0690E-03 4.9691E-02 6.1312E-02 8.4227E-02 1.0965E-01
1.1390E-01 1.5952E-01 1.6505E-01 1.9082E-01 2.0728E-01 2.3091E-01
2.4063E-01 2.5623E-01 2.7630E-01 2.8435E-01 2.9437E-01 3.0618E-01
3.2255E-01 3.2457E-01 3.3428E-01 3.4237E-01 3.7654E-01 3.8556E-01
3.9213E-01 3.9860E-01 4.0159E-01 4.1434E-01 4.2925E-01 4.3340E-01
4.4002E-01 4.4944E-01 4.7030E-01 4.7977E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 3.56E-02 3.39E-02 2.75E-02 2.58E-02 2.59E-02 2.67E-02 2.90E-02
2.22E-02
res: 1.93E-02 1.59E-02 2.21E-02 3.24E-02 2.45E-02 2.50E-02 3.20E-02
3.32E-02
res: 3.82E-02 3.86E-02 4.09E-02 4.89E-02 1.64E-02 1.85E-02 1.87E-02
2.37E-02
res: 1.78E-02 1.97E-02 1.82E-02 1.29E-02 3.13E-02 2.45E-02 2.15E-02
2.17E-02
res: 2.04E-02 2.31E-02 2.22E-02 2.54E-02 2.45E-02 2.80E-02 2.35E-02
1.93E-02
ene: -2.50E-01 -2.31E-01 -1.40E-01 -1.30E-01 -6.07E-02 -5.00E-02 3.23E-03
1.45E-02
ene: 4.18E-02 4.93E-02 1.09E-01 1.24E-01 1.35E-01 1.59E-01 1.80E-01
1.91E-01
ene: 2.17E-01 2.30E-01 2.58E-01 2.66E-01 2.91E-01 2.98E-01 3.09E-01
3.13E-01
ene: 3.33E-01 3.35E-01 3.45E-01 3.47E-01 3.85E-01 3.90E-01 3.99E-01
4.04E-01
ene: 4.14E-01 4.23E-01 4.32E-01 4.35E-01 4.70E-01 4.84E-01 4.88E-01
5.12E-01
res: 1.36E-05 1.70E-05 2.27E-05 4.17E-05 2.64E-05 5.50E-05 4.77E-05
4.08E-05
res: 6.86E-05 8.20E-05 4.68E-05 1.03E-04 9.29E-05 7.96E-05 2.36E-04
3.18E-04
res: 2.93E-04 5.78E-04 1.01E-03 2.66E-03 1.38E-03 2.24E-03 1.19E-03
1.31E-03
res: 8.65E-04 2.26E-03 1.11E-03 9.97E-04 1.13E-03 1.79E-03 1.44E-03
2.76E-03
res: 1.14E-03 2.41E-03 1.86E-03 2.54E-03 1.04E-03 3.32E-03 5.33E-03
5.39E-03
ene: -2.51E-01 -2.32E-01 -1.42E-01 -1.32E-01 -6.19E-02 -5.25E-02 1.20E-03
1.28E-02
ene: 3.86E-02 4.61E-02 1.06E-01 1.20E-01 1.31E-01 1.55E-01 1.72E-01
1.83E-01
ene: 2.11E-01 2.21E-01 2.42E-01 2.46E-01 2.81E-01 2.84E-01 3.00E-01
3.04E-01
ene: 3.25E-01 3.27E-01 3.39E-01 3.41E-01 3.78E-01 3.81E-01 3.93E-01
3.97E-01
ene: 4.07E-01 4.14E-01 4.23E-01 4.26E-01 4.63E-01 4.70E-01 4.76E-01
4.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1104
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.5072E-01 -2.3210E-01 -1.4160E-01 -1.3182E-01 -6.1902E-02 -5.2534E-02
1.2019E-03 1.2835E-02 3.8641E-02 4.6073E-02 1.0642E-01 1.2016E-01
1.3126E-01 1.5519E-01 1.7204E-01 1.8330E-01 2.1066E-01 2.2081E-01
2.4232E-01 2.4642E-01 2.8105E-01 2.8432E-01 3.0030E-01 3.0443E-01
3.2514E-01 3.2673E-01 3.3907E-01 3.4084E-01 3.7809E-01 3.8119E-01
3.9293E-01 3.9653E-01 4.0671E-01 4.1387E-01 4.2340E-01 4.2554E-01
4.6335E-01 4.6959E-01 4.7619E-01 4.9865E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 2.75E-02 2.39E-02 2.52E-02 3.05E-02 2.48E-02 2.62E-02 1.91E-02
1.93E-02
res: 1.75E-02 2.00E-02 2.07E-02 2.73E-02 2.96E-02 2.45E-02 3.17E-02
3.10E-02
res: 3.25E-02 3.64E-02 4.28E-02 4.60E-02 2.35E-02 1.88E-02 1.67E-02
2.22E-02
res: 2.22E-02 1.98E-02 1.77E-02 2.15E-02 8.78E-03 1.09E-02 2.53E-02
3.12E-02
res: 3.16E-02 2.84E-02 2.45E-02 2.57E-02 2.58E-02 2.82E-02 3.00E-02
4.10E-02
ene: -2.38E-01 -1.87E-01 -1.58E-01 -1.21E-01 -4.79E-02 -2.80E-02 -1.95E-02
2.21E-02
ene: 3.81E-02 5.62E-02 6.37E-02 8.27E-02 1.14E-01 1.19E-01 1.54E-01
1.66E-01
ene: 2.05E-01 2.17E-01 2.52E-01 2.72E-01 2.92E-01 2.99E-01 3.10E-01
3.13E-01
ene: 3.20E-01 3.27E-01 3.31E-01 3.42E-01 3.88E-01 3.92E-01 4.00E-01
4.08E-01
ene: 4.17E-01 4.22E-01 4.27E-01 4.33E-01 4.37E-01 4.55E-01 4.74E-01
5.09E-01
res: 4.47E-05 2.42E-05 3.51E-05 2.61E-05 5.95E-05 8.62E-05 9.06E-05
7.04E-05
res: 8.36E-05 5.27E-05 9.23E-05 6.50E-05 1.22E-04 8.90E-05 1.61E-04
2.01E-04
res: 3.14E-04 3.29E-04 4.94E-04 1.40E-03 9.95E-04 1.28E-03 8.83E-04
6.21E-04
res: 6.55E-04 1.83E-03 1.54E-03 1.22E-03 1.16E-03 2.05E-03 1.37E-03
1.13E-03
res: 1.29E-03 1.75E-03 2.34E-03 1.71E-03 3.19E-03 4.97E-03 4.71E-03
1.19E-02
ene: -2.40E-01 -1.88E-01 -1.60E-01 -1.22E-01 -5.02E-02 -3.13E-02 -2.24E-02
1.96E-02
ene: 3.46E-02 5.44E-02 5.98E-02 8.01E-02 1.10E-01 1.15E-01 1.48E-01
1.59E-01
ene: 1.96E-01 2.11E-01 2.44E-01 2.60E-01 2.84E-01 2.90E-01 3.03E-01
3.06E-01
ene: 3.15E-01 3.18E-01 3.24E-01 3.35E-01 3.80E-01 3.84E-01 3.94E-01
4.01E-01
ene: 4.11E-01 4.14E-01 4.16E-01 4.25E-01 4.26E-01 4.39E-01 4.61E-01
4.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1116
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.3985E-01 -1.8804E-01 -1.5968E-01 -1.2181E-01 -5.0163E-02 -3.1275E-02
-2.2409E-02 1.9622E-02 3.4597E-02 5.4382E-02 5.9788E-02 8.0123E-02
1.0995E-01 1.1527E-01 1.4794E-01 1.5855E-01 1.9574E-01 2.1076E-01
2.4362E-01 2.5998E-01 2.8427E-01 2.9004E-01 3.0274E-01 3.0628E-01
3.1468E-01 3.1800E-01 3.2369E-01 3.3526E-01 3.8018E-01 3.8410E-01
3.9384E-01 4.0082E-01 4.1146E-01 4.1362E-01 4.1577E-01 4.2466E-01
4.2556E-01 4.3916E-01 4.6073E-01 4.9200E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 3.59E-02 2.76E-02 3.13E-02 2.97E-02 2.86E-02 2.36E-02 2.47E-02
1.65E-02
res: 2.06E-02 1.66E-02 2.17E-02 2.10E-02 2.51E-02 2.75E-02 2.79E-02
2.32E-02
res: 3.42E-02 4.16E-02 3.66E-02 5.06E-02 1.55E-02 2.32E-02 1.76E-02
2.15E-02
res: 2.23E-02 1.86E-02 2.39E-02 1.25E-02 1.15E-02 2.58E-02 2.81E-02
2.53E-02
res: 2.66E-02 2.54E-02 2.50E-02 2.76E-02 2.64E-02 2.19E-02 3.30E-02
2.82E-02
ene: -2.34E-01 -1.83E-01 -1.62E-01 -1.26E-01 -6.24E-02 -3.67E-02 -9.31E-03
8.31E-03
ene: 3.55E-02 5.35E-02 7.66E-02 9.18E-02 1.09E-01 1.32E-01 1.58E-01
1.73E-01
ene: 2.10E-01 2.27E-01 2.54E-01 2.71E-01 2.99E-01 3.05E-01 3.11E-01
3.18E-01
ene: 3.21E-01 3.23E-01 3.29E-01 3.39E-01 3.93E-01 4.01E-01 4.04E-01
4.08E-01
ene: 4.10E-01 4.17E-01 4.24E-01 4.31E-01 4.49E-01 4.73E-01 4.87E-01
5.09E-01
res: 1.53E-05 3.11E-05 3.33E-05 4.30E-05 3.41E-05 3.29E-05 3.95E-05
4.28E-05
res: 1.20E-04 6.77E-05 6.40E-05 4.84E-05 8.00E-05 1.59E-04 1.98E-04
3.55E-04
res: 2.62E-04 9.77E-04 5.29E-04 1.02E-03 1.32E-03 1.59E-03 5.58E-04
1.97E-03
res: 8.75E-04 1.92E-03 1.06E-03 1.01E-03 1.74E-03 2.27E-03 1.85E-03
1.64E-03
res: 1.08E-03 1.71E-03 1.26E-03 2.70E-03 3.16E-03 4.97E-03 3.56E-03
6.29E-03
ene: -2.35E-01 -1.84E-01 -1.64E-01 -1.28E-01 -6.37E-02 -3.80E-02 -1.09E-02
6.81E-03
ene: 3.12E-02 5.12E-02 7.41E-02 9.01E-02 1.07E-01 1.27E-01 1.50E-01
1.61E-01
ene: 2.03E-01 2.15E-01 2.46E-01 2.57E-01 2.86E-01 2.92E-01 3.03E-01
3.09E-01
ene: 3.15E-01 3.16E-01 3.24E-01 3.34E-01 3.86E-01 3.93E-01 3.97E-01
4.01E-01
ene: 4.04E-01 4.09E-01 4.18E-01 4.20E-01 4.38E-01 4.55E-01 4.75E-01
4.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1128
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.3461E-01 -1.8381E-01 -1.6372E-01 -1.2803E-01 -6.3718E-02 -3.8011E-02
-1.0887E-02 6.8149E-03 3.1209E-02 5.1209E-02 7.4124E-02 9.0073E-02
1.0659E-01 1.2688E-01 1.5045E-01 1.6112E-01 2.0315E-01 2.1539E-01
2.4560E-01 2.5721E-01 2.8565E-01 2.9160E-01 3.0282E-01 3.0873E-01
3.1536E-01 3.1625E-01 3.2354E-01 3.3379E-01 3.8587E-01 3.9270E-01
3.9725E-01 4.0112E-01 4.0447E-01 4.0939E-01 4.1795E-01 4.2008E-01
4.3810E-01 4.5495E-01 4.7513E-01 4.9427E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 3.44E-02 3.38E-02 3.73E-02 3.56E-02 2.91E-02 2.95E-02 2.31E-02
1.93E-02
res: 1.25E-02 1.75E-02 2.55E-02 2.41E-02 1.96E-02 2.27E-02 2.41E-02
3.41E-02
res: 2.85E-02 2.98E-02 2.83E-02 4.27E-02 1.54E-02 1.96E-02 1.89E-02
1.99E-02
res: 1.96E-02 1.98E-02 1.86E-02 1.51E-02 2.70E-02 2.02E-02 3.02E-02
2.44E-02
res: 2.53E-02 2.54E-02 2.45E-02 2.46E-02 2.36E-02 2.22E-02 1.72E-02
3.09E-02
ene: -2.23E-01 -1.78E-01 -1.70E-01 -1.37E-01 -6.80E-02 -3.94E-02 -2.27E-02
6.07E-03
ene: 2.65E-02 6.16E-02 7.90E-02 1.05E-01 1.15E-01 1.40E-01 1.65E-01
1.85E-01
ene: 2.19E-01 2.31E-01 2.52E-01 2.68E-01 2.99E-01 3.07E-01 3.12E-01
3.16E-01
ene: 3.20E-01 3.25E-01 3.34E-01 3.40E-01 3.95E-01 4.00E-01 4.04E-01
4.12E-01
ene: 4.16E-01 4.20E-01 4.29E-01 4.35E-01 4.57E-01 4.78E-01 4.85E-01
5.18E-01
res: 3.73E-05 1.61E-05 1.65E-05 2.27E-05 5.47E-05 3.50E-05 5.35E-05
3.27E-05
res: 8.37E-05 5.97E-05 7.84E-05 4.65E-05 1.02E-04 1.21E-04 1.79E-04
3.58E-04
res: 5.43E-04 7.67E-04 1.04E-03 1.50E-03 1.07E-03 5.50E-04 1.79E-03
1.27E-03
res: 7.42E-04 1.26E-03 1.58E-03 1.90E-03 9.79E-04 1.15E-03 1.51E-03
1.49E-03
res: 1.46E-03 1.55E-03 1.82E-03 3.04E-03 4.27E-03 1.92E-03 2.66E-03
9.92E-03
ene: -2.24E-01 -1.79E-01 -1.71E-01 -1.38E-01 -7.01E-02 -4.09E-02 -2.47E-02
4.69E-03
ene: 2.38E-02 5.96E-02 7.56E-02 1.03E-01 1.11E-01 1.35E-01 1.60E-01
1.76E-01
ene: 2.09E-01 2.20E-01 2.41E-01 2.50E-01 2.90E-01 3.00E-01 3.04E-01
3.07E-01
ene: 3.15E-01 3.18E-01 3.24E-01 3.32E-01 3.90E-01 3.96E-01 3.97E-01
4.04E-01
ene: 4.07E-01 4.12E-01 4.21E-01 4.27E-01 4.44E-01 4.67E-01 4.76E-01
4.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1140
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.2442E-01 -1.7898E-01 -1.7142E-01 -1.3766E-01 -7.0145E-02 -4.0911E-02
-2.4724E-02 4.6920E-03 2.3783E-02 5.9609E-02 7.5628E-02 1.0303E-01
1.1065E-01 1.3538E-01 1.5997E-01 1.7593E-01 2.0929E-01 2.2014E-01
2.4059E-01 2.4952E-01 2.8959E-01 2.9995E-01 3.0374E-01 3.0737E-01
3.1522E-01 3.1835E-01 3.2431E-01 3.3213E-01 3.8974E-01 3.9587E-01
3.9742E-01 4.0439E-01 4.0682E-01 4.1237E-01 4.2144E-01 4.2651E-01
4.4419E-01 4.6651E-01 4.7615E-01 4.8915E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 3.28E-02 2.93E-02 3.22E-02 2.89E-02 3.08E-02 2.35E-02 2.03E-02
1.81E-02
res: 1.92E-02 1.97E-02 3.10E-02 3.08E-02 2.41E-02 2.63E-02 3.24E-02
2.94E-02
res: 2.81E-02 3.00E-02 3.66E-02 4.25E-02 1.83E-02 2.50E-02 2.17E-02
1.98E-02
res: 1.74E-02 1.78E-02 1.99E-02 2.52E-02 2.06E-02 2.31E-02 2.21E-02
2.35E-02
res: 2.45E-02 2.40E-02 2.27E-02 2.65E-02 2.48E-02 2.61E-02 2.74E-02
1.93E-02
ene: -2.09E-01 -1.92E-01 -1.61E-01 -1.49E-01 -6.38E-02 -5.01E-02 -2.33E-02
-8.98E-03
ene: 3.77E-02 5.76E-02 7.68E-02 9.52E-02 1.45E-01 1.63E-01 1.71E-01
1.81E-01
ene: 2.29E-01 2.37E-01 2.47E-01 2.56E-01 3.01E-01 3.07E-01 3.16E-01
3.20E-01
ene: 3.25E-01 3.31E-01 3.36E-01 3.42E-01 3.96E-01 4.01E-01 4.04E-01
4.10E-01
ene: 4.20E-01 4.27E-01 4.40E-01 4.48E-01 4.53E-01 4.61E-01 4.75E-01
5.05E-01
res: 2.83E-05 3.58E-05 2.12E-05 2.40E-05 5.56E-05 6.31E-05 6.75E-05
5.04E-05
res: 5.06E-05 6.44E-05 5.44E-05 1.01E-04 1.64E-04 1.72E-04 2.85E-04
2.15E-04
res: 7.55E-04 7.57E-04 1.46E-03 2.09E-03 6.01E-04 7.62E-04 1.36E-03
1.38E-03
res: 1.11E-03 4.10E-03 1.57E-03 3.43E-03 1.09E-03 1.88E-03 2.74E-03
2.91E-03
res: 1.37E-03 1.85E-03 2.36E-03 3.97E-03 2.12E-03 4.98E-03 8.49E-03
9.67E-03
ene: -2.10E-01 -1.93E-01 -1.62E-01 -1.50E-01 -6.58E-02 -5.21E-02 -2.56E-02
-1.09E-02
ene: 3.59E-02 5.53E-02 7.49E-02 9.16E-02 1.40E-01 1.57E-01 1.63E-01
1.75E-01
ene: 2.16E-01 2.27E-01 2.30E-01 2.39E-01 2.95E-01 3.01E-01 3.06E-01
3.08E-01
ene: 3.17E-01 3.19E-01 3.28E-01 3.31E-01 3.91E-01 3.93E-01 3.97E-01
4.01E-01
ene: 4.14E-01 4.20E-01 4.28E-01 4.35E-01 4.44E-01 4.46E-01 4.54E-01
4.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1152
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.1004E-01 -1.9308E-01 -1.6239E-01 -1.4952E-01 -6.5834E-02 -5.2135E-02
-2.5649E-02 -1.0883E-02 3.5874E-02 5.5263E-02 7.4875E-02 9.1602E-02
1.3964E-01 1.5654E-01 1.6274E-01 1.7460E-01 2.1615E-01 2.2709E-01
2.2987E-01 2.3876E-01 2.9541E-01 3.0121E-01 3.0610E-01 3.0819E-01
3.1676E-01 3.1890E-01 3.2790E-01 3.3104E-01 3.9060E-01 3.9285E-01
3.9712E-01 4.0069E-01 4.1439E-01 4.1996E-01 4.2829E-01 4.3521E-01
4.4435E-01 4.4566E-01 4.5415E-01 4.8379E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 4.09E-02 3.01E-02 2.98E-02 3.21E-02 2.72E-02 2.96E-02 1.90E-02
2.13E-02
res: 2.15E-02 2.27E-02 2.98E-02 2.39E-02 2.56E-02 3.04E-02 3.25E-02
2.12E-02
res: 2.66E-02 3.32E-02 3.09E-02 4.85E-02 1.88E-02 1.48E-02 2.18E-02
1.69E-02
res: 1.88E-02 2.20E-02 1.74E-02 1.01E-02 9.33E-03 3.12E-02 2.48E-02
2.65E-02
res: 2.61E-02 1.69E-02 2.45E-02 2.38E-02 2.24E-02 1.89E-02 1.98E-02
2.18E-02
ene: -3.15E-01 -2.60E-01 -1.38E-01 -1.12E-01 -7.40E-02 -2.85E-02 6.47E-03
6.97E-02
ene: 9.29E-02 9.80E-02 1.15E-01 1.36E-01 1.66E-01 1.85E-01 1.88E-01
2.09E-01
ene: 2.30E-01 2.47E-01 2.57E-01 2.63E-01 2.67E-01 2.90E-01 3.04E-01
3.18E-01
ene: 3.31E-01 3.34E-01 3.46E-01 3.53E-01 3.69E-01 3.77E-01 3.91E-01
3.99E-01
ene: 4.10E-01 4.19E-01 4.33E-01 4.50E-01 4.60E-01 4.81E-01 4.90E-01
5.21E-01
res: 5.73E-05 3.84E-05 2.97E-05 3.37E-05 1.83E-05 7.21E-05 1.13E-04
6.01E-05
res: 9.33E-05 5.87E-05 1.18E-04 7.04E-05 2.67E-04 3.79E-04 4.11E-04
4.05E-04
res: 8.78E-04 7.54E-04 9.69E-04 7.15E-04 9.81E-04 1.31E-03 8.59E-04
5.19E-04
res: 1.38E-03 1.25E-03 1.17E-03 1.69E-03 1.62E-03 1.97E-03 2.39E-03
1.93E-03
res: 1.33E-03 4.42E-03 3.82E-03 5.45E-03 3.06E-03 5.15E-03 2.77E-03
5.32E-03
ene: -3.18E-01 -2.62E-01 -1.39E-01 -1.13E-01 -7.49E-02 -3.14E-02 2.09E-03
6.73E-02
ene: 8.81E-02 9.52E-02 1.10E-01 1.34E-01 1.59E-01 1.76E-01 1.80E-01
2.01E-01
ene: 2.19E-01 2.35E-01 2.47E-01 2.54E-01 2.57E-01 2.75E-01 2.97E-01
3.14E-01
ene: 3.23E-01 3.27E-01 3.39E-01 3.45E-01 3.61E-01 3.66E-01 3.81E-01
3.90E-01
ene: 4.03E-01 4.06E-01 4.17E-01 4.36E-01 4.52E-01 4.68E-01 4.81E-01
5.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1164
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1795E-01 -2.6206E-01 -1.3911E-01 -1.1331E-01 -7.4908E-02 -3.1433E-02
2.0857E-03 6.7254E-02 8.8148E-02 9.5172E-02 1.1001E-01 1.3387E-01
1.5889E-01 1.7646E-01 1.7973E-01 2.0136E-01 2.1945E-01 2.3514E-01
2.4723E-01 2.5395E-01 2.5664E-01 2.7500E-01 2.9732E-01 3.1360E-01
3.2329E-01 3.2734E-01 3.3936E-01 3.4550E-01 3.6120E-01 3.6634E-01
3.8075E-01 3.8971E-01 4.0346E-01 4.0611E-01 4.1725E-01 4.3559E-01
4.5213E-01 4.6804E-01 4.8097E-01 5.0522E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 3.04E-02 2.84E-02 2.50E-02 3.02E-02 2.82E-02 2.34E-02 2.06E-02
2.84E-02
res: 2.02E-02 2.10E-02 3.29E-02 2.70E-02 2.41E-02 2.88E-02 2.60E-02
2.37E-02
res: 2.61E-02 3.72E-02 4.32E-02 3.62E-02 1.62E-02 1.35E-02 1.94E-02
2.00E-02
res: 1.92E-02 1.75E-02 1.87E-02 1.44E-02 1.44E-02 2.85E-02 2.15E-02
2.44E-02
res: 1.82E-02 2.55E-02 1.81E-02 2.20E-02 2.06E-02 1.76E-02 2.37E-02
1.98E-02
ene: -3.09E-01 -2.59E-01 -1.67E-01 -1.26E-01 -5.60E-02 -4.22E-03 2.64E-02
5.54E-02
ene: 8.57E-02 9.73E-02 1.25E-01 1.35E-01 1.69E-01 1.82E-01 1.95E-01
2.07E-01
ene: 2.13E-01 2.48E-01 2.53E-01 2.61E-01 2.68E-01 2.77E-01 3.09E-01
3.23E-01
ene: 3.24E-01 3.36E-01 3.45E-01 3.60E-01 3.67E-01 3.84E-01 3.89E-01
3.96E-01
ene: 4.14E-01 4.21E-01 4.37E-01 4.45E-01 4.49E-01 4.61E-01 4.94E-01
5.20E-01
res: 7.05E-05 1.87E-05 3.82E-05 4.11E-05 3.58E-05 7.51E-05 4.44E-05
6.47E-05
res: 3.80E-05 4.76E-05 1.10E-04 1.01E-04 3.11E-04 2.34E-04 3.63E-04
3.07E-04
res: 6.86E-04 4.98E-04 6.84E-04 8.02E-04 1.53E-03 1.60E-03 1.18E-03
6.33E-04
res: 1.88E-03 6.17E-04 1.75E-03 9.34E-04 1.78E-03 1.36E-03 3.12E-03
1.38E-03
res: 1.88E-03 3.00E-03 1.61E-03 7.73E-03 3.47E-03 7.09E-03 3.38E-03
7.56E-03
ene: -3.12E-01 -2.60E-01 -1.69E-01 -1.28E-01 -5.76E-02 -7.06E-03 2.45E-02
5.25E-02
ene: 8.42E-02 9.53E-02 1.21E-01 1.32E-01 1.62E-01 1.75E-01 1.86E-01
2.00E-01
ene: 2.02E-01 2.41E-01 2.45E-01 2.51E-01 2.58E-01 2.63E-01 3.00E-01
3.15E-01
ene: 3.17E-01 3.30E-01 3.37E-01 3.53E-01 3.58E-01 3.72E-01 3.77E-01
3.88E-01
ene: 4.06E-01 4.09E-01 4.19E-01 4.32E-01 4.42E-01 4.44E-01 4.81E-01
5.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1176
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1218E-01 -2.6002E-01 -1.6881E-01 -1.2766E-01 -5.7645E-02 -7.0615E-03
2.4510E-02 5.2514E-02 8.4197E-02 9.5288E-02 1.2053E-01 1.3183E-01
1.6152E-01 1.7471E-01 1.8575E-01 2.0034E-01 2.0181E-01 2.4058E-01
2.4500E-01 2.5069E-01 2.5792E-01 2.6283E-01 2.9997E-01 3.1453E-01
3.1700E-01 3.3049E-01 3.3685E-01 3.5311E-01 3.5821E-01 3.7201E-01
3.7705E-01 3.8848E-01 4.0589E-01 4.0942E-01 4.1924E-01 4.3163E-01
4.4198E-01 4.4358E-01 4.8081E-01 5.0417E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 4.21E-02 3.26E-02 2.66E-02 3.06E-02 2.82E-02 2.44E-02 2.97E-02
1.90E-02
res: 2.15E-02 1.65E-02 2.92E-02 2.71E-02 2.30E-02 2.65E-02 3.04E-02
2.33E-02
res: 2.59E-02 3.25E-02 3.61E-02 3.50E-02 1.16E-02 1.71E-02 1.49E-02
1.77E-02
res: 2.02E-02 2.03E-02 1.51E-02 1.94E-02 1.26E-02 2.15E-02 2.52E-02
1.90E-02
res: 2.39E-02 2.62E-02 1.73E-02 2.28E-02 2.44E-02 2.12E-02 2.13E-02
2.44E-02
ene: -2.99E-01 -2.59E-01 -1.87E-01 -1.52E-01 -3.42E-02 2.95E-02 3.26E-02
6.30E-02
ene: 8.84E-02 9.86E-02 1.25E-01 1.36E-01 1.69E-01 1.76E-01 1.86E-01
2.06E-01
ene: 2.14E-01 2.50E-01 2.51E-01 2.57E-01 2.62E-01 2.71E-01 3.04E-01
3.12E-01
ene: 3.32E-01 3.42E-01 3.50E-01 3.65E-01 3.68E-01 3.81E-01 3.88E-01
3.95E-01
ene: 4.09E-01 4.22E-01 4.25E-01 4.38E-01 4.43E-01 4.66E-01 4.94E-01
5.09E-01
res: 3.79E-05 2.53E-05 4.15E-05 5.50E-05 6.10E-05 6.10E-05 1.57E-04
3.55E-05
res: 2.70E-05 7.58E-05 1.64E-04 1.14E-04 1.42E-04 1.83E-04 1.78E-04
3.23E-04
res: 9.99E-04 1.18E-03 4.15E-04 1.20E-03 1.36E-03 2.33E-03 1.36E-03
1.08E-03
res: 1.04E-03 7.45E-04 1.68E-03 1.15E-03 1.50E-03 9.92E-04 2.27E-03
2.78E-03
res: 1.28E-03 2.18E-03 2.61E-03 2.43E-03 2.32E-03 6.35E-03 9.04E-03
5.68E-03
ene: -3.01E-01 -2.60E-01 -1.90E-01 -1.54E-01 -3.64E-02 2.61E-02 2.77E-02
6.17E-02
ene: 8.72E-02 9.56E-02 1.20E-01 1.32E-01 1.64E-01 1.69E-01 1.80E-01
1.94E-01
ene: 2.03E-01 2.36E-01 2.39E-01 2.48E-01 2.52E-01 2.59E-01 2.94E-01
3.04E-01
ene: 3.25E-01 3.37E-01 3.43E-01 3.58E-01 3.61E-01 3.75E-01 3.78E-01
3.85E-01
ene: 4.04E-01 4.14E-01 4.16E-01 4.30E-01 4.35E-01 4.43E-01 4.68E-01
5.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1188
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0106E-01 -2.6021E-01 -1.8967E-01 -1.5423E-01 -3.6447E-02 2.6092E-02
2.7697E-02 6.1657E-02 8.7217E-02 9.5563E-02 1.1968E-01 1.3196E-01
1.6408E-01 1.6905E-01 1.8045E-01 1.9433E-01 2.0255E-01 2.3643E-01
2.3909E-01 2.4777E-01 2.5172E-01 2.5883E-01 2.9449E-01 3.0411E-01
3.2509E-01 3.3720E-01 3.4277E-01 3.5817E-01 3.6053E-01 3.7486E-01
3.7815E-01 3.8458E-01 4.0356E-01 4.1399E-01 4.1615E-01 4.2952E-01
4.3506E-01 4.4312E-01 4.6803E-01 5.0020E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 3.51E-02 2.64E-02 2.24E-02 2.86E-02 3.13E-02 2.41E-02 2.03E-02
2.37E-02
res: 1.73E-02 2.90E-02 2.74E-02 2.57E-02 2.82E-02 3.11E-02 3.13E-02
3.02E-02
res: 3.49E-02 2.99E-02 3.35E-02 4.26E-02 1.72E-02 1.68E-02 1.81E-02
1.65E-02
res: 1.87E-02 1.78E-02 1.68E-02 1.73E-02 1.38E-02 1.94E-02 2.67E-02
2.09E-02
res: 2.89E-02 2.27E-02 2.13E-02 2.39E-02 2.05E-02 2.87E-02 2.75E-02
2.80E-02
ene: -2.84E-01 -2.67E-01 -1.89E-01 -1.76E-01 -1.34E-02 9.82E-03 6.82E-02
8.80E-02
ene: 9.35E-02 9.93E-02 1.13E-01 1.33E-01 1.61E-01 1.72E-01 1.86E-01
1.94E-01
ene: 2.20E-01 2.30E-01 2.44E-01 2.48E-01 2.64E-01 2.73E-01 3.00E-01
3.02E-01
ene: 3.41E-01 3.48E-01 3.57E-01 3.63E-01 3.76E-01 3.80E-01 3.90E-01
3.94E-01
ene: 4.13E-01 4.19E-01 4.23E-01 4.30E-01 4.50E-01 4.67E-01 4.95E-01
5.17E-01
res: 3.87E-05 4.45E-05 6.87E-05 3.64E-05 9.91E-05 1.55E-04 9.42E-05
2.87E-05
res: 8.79E-05 6.42E-05 5.78E-05 9.84E-05 1.32E-04 2.07E-04 2.10E-04
3.18E-04
res: 7.48E-04 3.81E-04 3.12E-04 7.90E-04 8.80E-04 1.54E-03 1.10E-03
1.87E-03
res: 1.05E-03 1.37E-03 7.03E-04 8.26E-04 1.68E-03 1.83E-03 1.56E-03
2.15E-03
res: 1.84E-03 1.35E-03 1.40E-03 1.94E-03 3.84E-03 7.85E-03 1.44E-02
3.74E-03
ene: -2.86E-01 -2.70E-01 -1.92E-01 -1.77E-01 -1.69E-02 4.03E-03 6.46E-02
8.66E-02
ene: 8.98E-02 9.66E-02 1.10E-01 1.29E-01 1.56E-01 1.66E-01 1.79E-01
1.89E-01
ene: 2.10E-01 2.22E-01 2.37E-01 2.40E-01 2.54E-01 2.58E-01 2.91E-01
2.94E-01
ene: 3.35E-01 3.40E-01 3.52E-01 3.57E-01 3.67E-01 3.72E-01 3.82E-01
3.86E-01
ene: 4.01E-01 4.12E-01 4.16E-01 4.23E-01 4.36E-01 4.47E-01 4.62E-01
5.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1200
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8580E-01 -2.6973E-01 -1.9184E-01 -1.7749E-01 -1.6926E-02 4.0298E-03
6.4575E-02 8.6631E-02 8.9825E-02 9.6628E-02 1.0999E-01 1.2880E-01
1.5563E-01 1.6561E-01 1.7900E-01 1.8852E-01 2.0992E-01 2.2164E-01
2.3655E-01 2.4035E-01 2.5398E-01 2.5807E-01 2.9109E-01 2.9431E-01
3.3454E-01 3.4019E-01 3.5155E-01 3.5749E-01 3.6690E-01 3.7221E-01
3.8218E-01 3.8640E-01 4.0104E-01 4.1184E-01 4.1570E-01 4.2255E-01
4.3607E-01 4.4669E-01 4.6183E-01 5.0812E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 4.18E-02 3.21E-02 1.92E-02 2.54E-02 2.19E-02 2.61E-02 2.29E-02
1.98E-02
res: 2.43E-02 2.25E-02 2.07E-02 2.53E-02 2.46E-02 2.86E-02 3.05E-02
2.93E-02
res: 3.60E-02 3.23E-02 3.45E-02 4.17E-02 1.21E-02 1.62E-02 2.26E-02
1.53E-02
res: 2.04E-02 1.92E-02 2.10E-02 1.17E-02 1.81E-02 1.62E-02 1.97E-02
2.61E-02
res: 3.16E-02 2.28E-02 2.66E-02 2.29E-02 2.38E-02 1.79E-02 2.31E-02
2.03E-02
ene: -3.01E-01 -2.47E-01 -1.28E-01 -1.06E-01 -6.10E-02 -2.21E-02 4.31E-03
1.97E-02
ene: 3.29E-02 8.53E-02 1.13E-01 1.29E-01 1.38E-01 1.69E-01 2.08E-01
2.13E-01
ene: 2.24E-01 2.41E-01 2.51E-01 2.71E-01 2.78E-01 2.91E-01 3.00E-01
3.13E-01
ene: 3.27E-01 3.31E-01 3.34E-01 3.52E-01 3.81E-01 3.86E-01 3.92E-01
4.00E-01
ene: 4.07E-01 4.16E-01 4.20E-01 4.49E-01 4.62E-01 4.81E-01 4.93E-01
5.06E-01
res: 2.94E-05 2.37E-05 2.41E-05 3.31E-05 7.73E-05 3.24E-05 2.44E-05
4.64E-05
res: 5.14E-05 3.46E-05 1.50E-04 9.08E-05 7.17E-05 1.35E-04 5.11E-04
5.74E-04
res: 3.88E-04 4.38E-04 7.32E-04 1.20E-03 1.09E-03 2.72E-03 1.62E-03
9.69E-04
res: 1.13E-03 1.13E-03 7.42E-04 7.63E-04 1.81E-03 7.56E-04 2.37E-03
1.07E-03
res: 2.07E-03 1.77E-03 3.32E-03 2.34E-03 4.87E-03 1.28E-03 3.64E-03
3.76E-03
ene: -3.03E-01 -2.48E-01 -1.29E-01 -1.07E-01 -6.36E-02 -2.35E-02 3.28E-03
1.79E-02
ene: 3.07E-02 8.31E-02 1.06E-01 1.26E-01 1.34E-01 1.64E-01 1.96E-01
2.03E-01
ene: 2.17E-01 2.33E-01 2.41E-01 2.57E-01 2.67E-01 2.72E-01 2.90E-01
3.07E-01
ene: 3.20E-01 3.24E-01 3.30E-01 3.47E-01 3.72E-01 3.80E-01 3.83E-01
3.94E-01
ene: 3.98E-01 4.07E-01 4.09E-01 4.42E-01 4.49E-01 4.73E-01 4.81E-01
4.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1212
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0286E-01 -2.4810E-01 -1.2908E-01 -1.0748E-01 -6.3621E-02 -2.3471E-02
3.2767E-03 1.7851E-02 3.0736E-02 8.3066E-02 1.0644E-01 1.2553E-01
1.3390E-01 1.6445E-01 1.9614E-01 2.0317E-01 2.1744E-01 2.3274E-01
2.4146E-01 2.5746E-01 2.6739E-01 2.7231E-01 2.8966E-01 3.0734E-01
3.2010E-01 3.2447E-01 3.2990E-01 3.4714E-01 3.7212E-01 3.8019E-01
3.8345E-01 3.9376E-01 3.9786E-01 4.0746E-01 4.0927E-01 4.4186E-01
4.4920E-01 4.7342E-01 4.8145E-01 4.9514E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 4.41E-02 2.55E-02 2.63E-02 2.72E-02 2.61E-02 2.76E-02 2.44E-02
1.84E-02
res: 2.00E-02 2.22E-02 2.44E-02 2.22E-02 2.85E-02 2.85E-02 3.07E-02
3.03E-02
res: 3.82E-02 3.51E-02 5.01E-02 4.73E-02 1.83E-02 2.25E-02 1.86E-02
1.95E-02
res: 1.92E-02 1.68E-02 2.10E-02 1.52E-02 1.37E-02 2.84E-02 1.89E-02
2.44E-02
res: 2.40E-02 2.58E-02 2.30E-02 2.52E-02 2.36E-02 2.09E-02 2.50E-02
2.63E-02
ene: -2.94E-01 -2.44E-01 -1.54E-01 -1.18E-01 -4.57E-02 -1.31E-02 2.18E-02
3.26E-02
ene: 4.00E-02 6.71E-02 1.19E-01 1.22E-01 1.36E-01 1.75E-01 1.99E-01
2.09E-01
ene: 2.38E-01 2.40E-01 2.57E-01 2.71E-01 2.77E-01 2.81E-01 3.03E-01
3.14E-01
ene: 3.29E-01 3.37E-01 3.45E-01 3.56E-01 3.83E-01 3.91E-01 3.94E-01
4.00E-01
ene: 4.12E-01 4.24E-01 4.32E-01 4.48E-01 4.67E-01 4.75E-01 4.93E-01
5.13E-01
res: 7.37E-05 4.54E-05 5.35E-05 3.69E-05 5.45E-05 5.41E-05 4.17E-05
7.14E-05
res: 4.61E-05 6.27E-05 9.10E-05 1.22E-04 1.17E-04 2.00E-04 4.53E-04
7.07E-04
res: 4.87E-04 7.79E-04 1.23E-03 1.28E-03 1.81E-03 1.28E-03 1.57E-03
2.03E-03
res: 1.27E-03 9.48E-04 1.40E-03 1.74E-03 2.56E-03 2.47E-03 3.63E-03
2.25E-03
res: 1.27E-03 1.77E-03 1.90E-03 2.64E-03 3.41E-03 3.25E-03 3.62E-03
7.53E-03
ene: -2.97E-01 -2.46E-01 -1.57E-01 -1.19E-01 -4.77E-02 -1.52E-02 2.00E-02
3.00E-02
ene: 3.81E-02 6.46E-02 1.15E-01 1.18E-01 1.31E-01 1.69E-01 1.90E-01
1.99E-01
ene: 2.26E-01 2.30E-01 2.45E-01 2.56E-01 2.62E-01 2.70E-01 2.90E-01
3.05E-01
ene: 3.22E-01 3.29E-01 3.35E-01 3.48E-01 3.71E-01 3.80E-01 3.85E-01
3.91E-01
ene: 4.06E-01 4.14E-01 4.22E-01 4.39E-01 4.55E-01 4.66E-01 4.81E-01
4.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1224
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.9721E-01 -2.4622E-01 -1.5659E-01 -1.1948E-01 -4.7749E-02 -1.5151E-02
2.0006E-02 3.0002E-02 3.8094E-02 6.4563E-02 1.1527E-01 1.1808E-01
1.3107E-01 1.6873E-01 1.8969E-01 1.9862E-01 2.2598E-01 2.2959E-01
2.4507E-01 2.5582E-01 2.6184E-01 2.7014E-01 2.9027E-01 3.0508E-01
3.2174E-01 3.2882E-01 3.3539E-01 3.4754E-01 3.7064E-01 3.8013E-01
3.8534E-01 3.9096E-01 4.0632E-01 4.1430E-01 4.2234E-01 4.3866E-01
4.5517E-01 4.6613E-01 4.8122E-01 4.9850E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 4.00E-02 2.94E-02 2.58E-02 2.71E-02 2.81E-02 2.22E-02 2.13E-02
2.77E-02
res: 1.99E-02 2.71E-02 3.16E-02 3.51E-02 2.46E-02 2.66E-02 2.70E-02
3.06E-02
res: 2.47E-02 3.57E-02 3.61E-02 3.60E-02 1.63E-02 1.75E-02 1.80E-02
2.01E-02
res: 1.72E-02 2.06E-02 1.99E-02 1.12E-02 2.34E-02 1.85E-02 2.64E-02
2.49E-02
res: 2.26E-02 2.41E-02 2.03E-02 2.12E-02 2.64E-02 2.02E-02 2.16E-02
2.39E-02
ene: -2.85E-01 -2.45E-01 -1.74E-01 -1.41E-01 -3.08E-02 3.24E-03 2.82E-02
3.37E-02
ene: 6.09E-02 7.46E-02 1.04E-01 1.17E-01 1.45E-01 1.73E-01 1.87E-01
1.99E-01
ene: 2.32E-01 2.43E-01 2.58E-01 2.64E-01 2.70E-01 2.78E-01 3.04E-01
3.14E-01
ene: 3.33E-01 3.44E-01 3.49E-01 3.56E-01 3.78E-01 3.85E-01 3.92E-01
3.98E-01
ene: 4.18E-01 4.29E-01 4.38E-01 4.45E-01 4.58E-01 4.67E-01 4.95E-01
5.08E-01
res: 1.80E-05 3.06E-05 4.86E-05 4.31E-05 5.60E-05 4.48E-05 4.45E-05
8.35E-05
res: 3.55E-05 6.35E-05 6.34E-05 7.31E-05 1.45E-04 1.19E-04 2.57E-04
3.86E-04
res: 3.11E-04 5.99E-04 1.18E-03 1.32E-03 1.55E-03 1.15E-03 1.47E-03
2.91E-03
res: 1.51E-03 1.29E-03 1.40E-03 2.20E-03 9.81E-04 9.39E-04 2.05E-03
2.35E-03
res: 1.65E-03 2.02E-03 1.53E-03 1.97E-03 2.58E-03 4.67E-03 4.69E-03
7.30E-03
ene: -2.86E-01 -2.47E-01 -1.76E-01 -1.43E-01 -3.29E-02 1.08E-03 2.62E-02
3.10E-02
ene: 5.93E-02 7.20E-02 1.01E-01 1.14E-01 1.40E-01 1.69E-01 1.80E-01
1.91E-01
ene: 2.26E-01 2.32E-01 2.44E-01 2.53E-01 2.58E-01 2.68E-01 2.91E-01
3.02E-01
ene: 3.25E-01 3.36E-01 3.41E-01 3.47E-01 3.73E-01 3.79E-01 3.84E-01
3.89E-01
ene: 4.10E-01 4.19E-01 4.31E-01 4.36E-01 4.45E-01 4.52E-01 4.81E-01
4.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1236
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8635E-01 -2.4659E-01 -1.7641E-01 -1.4324E-01 -3.2941E-02 1.0773E-03
2.6245E-02 3.1009E-02 5.9276E-02 7.1988E-02 1.0100E-01 1.1447E-01
1.3988E-01 1.6889E-01 1.8000E-01 1.9107E-01 2.2581E-01 2.3244E-01
2.4354E-01 2.5314E-01 2.5786E-01 2.6818E-01 2.9135E-01 3.0172E-01
3.2471E-01 3.3609E-01 3.4070E-01 3.4696E-01 3.7282E-01 3.7888E-01
3.8380E-01 3.8931E-01 4.0965E-01 4.1908E-01 4.3072E-01 4.3591E-01
4.4538E-01 4.5241E-01 4.8121E-01 4.9280E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 3.73E-02 2.87E-02 2.89E-02 2.56E-02 2.51E-02 2.92E-02 2.22E-02
2.37E-02
res: 2.08E-02 2.34E-02 2.20E-02 2.59E-02 2.39E-02 2.77E-02 2.37E-02
3.39E-02
res: 3.17E-02 2.88E-02 4.04E-02 4.17E-02 1.73E-02 1.56E-02 1.79E-02
1.76E-02
res: 1.72E-02 1.74E-02 2.22E-02 2.05E-02 2.02E-02 2.10E-02 2.00E-02
2.40E-02
res: 2.41E-02 2.55E-02 2.74E-02 2.24E-02 2.15E-02 2.50E-02 2.39E-02
1.93E-02
ene: -2.70E-01 -2.55E-01 -1.77E-01 -1.63E-01 -1.65E-02 -3.07E-04 3.35E-02
3.95E-02
ene: 7.05E-02 8.30E-02 1.13E-01 1.25E-01 1.43E-01 1.57E-01 1.82E-01
1.89E-01
ene: 2.35E-01 2.37E-01 2.52E-01 2.57E-01 2.77E-01 2.84E-01 3.02E-01
3.11E-01
ene: 3.41E-01 3.48E-01 3.51E-01 3.54E-01 3.81E-01 3.85E-01 3.92E-01
3.96E-01
ene: 4.18E-01 4.23E-01 4.36E-01 4.41E-01 4.58E-01 4.74E-01 4.79E-01
5.01E-01
res: 2.02E-05 2.30E-05 3.41E-05 4.03E-05 5.22E-05 8.48E-05 9.21E-05
7.75E-05
res: 7.94E-05 9.58E-05 4.27E-05 5.65E-05 7.65E-05 9.73E-05 2.18E-04
1.96E-04
res: 3.73E-04 4.87E-04 8.02E-04 1.02E-03 1.22E-03 1.74E-03 1.73E-03
2.92E-03
res: 1.51E-03 1.23E-03 1.27E-03 2.68E-03 1.19E-03 1.30E-03 2.16E-03
3.49E-03
res: 1.92E-03 1.98E-03 2.43E-03 3.86E-03 2.12E-03 3.98E-03 2.10E-03
4.95E-03
ene: -2.71E-01 -2.56E-01 -1.79E-01 -1.65E-01 -1.85E-02 -3.46E-03 3.04E-02
3.65E-02
ene: 6.71E-02 7.93E-02 1.11E-01 1.22E-01 1.40E-01 1.52E-01 1.76E-01
1.82E-01
ene: 2.27E-01 2.30E-01 2.41E-01 2.46E-01 2.65E-01 2.68E-01 2.91E-01
2.96E-01
ene: 3.33E-01 3.39E-01 3.45E-01 3.46E-01 3.76E-01 3.79E-01 3.84E-01
3.87E-01
ene: 4.08E-01 4.13E-01 4.24E-01 4.29E-01 4.50E-01 4.62E-01 4.71E-01
4.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1248
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7149E-01 -2.5590E-01 -1.7857E-01 -1.6501E-01 -1.8535E-02 -3.4570E-03
3.0417E-02 3.6487E-02 6.7098E-02 7.9280E-02 1.1125E-01 1.2235E-01
1.4004E-01 1.5235E-01 1.7636E-01 1.8240E-01 2.2668E-01 2.2980E-01
2.4100E-01 2.4599E-01 2.6453E-01 2.6797E-01 2.9105E-01 2.9619E-01
3.3253E-01 3.3900E-01 3.4451E-01 3.4571E-01 3.7603E-01 3.7872E-01
3.8351E-01 3.8703E-01 4.0780E-01 4.1302E-01 4.2401E-01 4.2903E-01
4.5008E-01 4.6218E-01 4.7075E-01 4.8851E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 3.72E-02 2.37E-02 2.68E-02 2.79E-02 2.45E-02 2.55E-02 1.93E-02
1.81E-02
res: 2.51E-02 1.62E-02 2.49E-02 2.56E-02 2.48E-02 2.95E-02 2.23E-02
2.47E-02
res: 3.08E-02 4.03E-02 4.00E-02 4.67E-02 2.46E-02 2.02E-02 2.50E-02
1.57E-02
res: 1.96E-02 2.49E-02 1.44E-02 2.36E-02 1.32E-02 2.17E-02 2.51E-02
2.65E-02
res: 2.37E-02 2.66E-02 2.45E-02 2.60E-02 2.46E-02 2.17E-02 2.48E-02
2.95E-02
ene: -2.72E-01 -2.20E-01 -1.24E-01 -1.12E-01 -4.72E-02 -3.41E-02 -2.76E-02
1.30E-02
ene: 3.60E-02 6.73E-02 8.40E-02 1.02E-01 1.28E-01 1.52E-01 1.80E-01
1.96E-01
ene: 2.04E-01 2.32E-01 2.41E-01 2.80E-01 2.85E-01 2.94E-01 2.99E-01
3.11E-01
ene: 3.28E-01 3.30E-01 3.35E-01 3.51E-01 3.85E-01 3.89E-01 3.97E-01
4.06E-01
ene: 4.09E-01 4.13E-01 4.26E-01 4.42E-01 4.48E-01 4.75E-01 4.89E-01
5.04E-01
res: 2.79E-05 2.61E-05 1.48E-05 2.90E-05 8.36E-05 2.73E-05 4.47E-05
7.03E-05
res: 9.12E-05 9.25E-05 6.93E-05 6.73E-05 6.43E-05 1.15E-04 2.25E-04
1.56E-04
res: 2.03E-04 5.88E-04 4.43E-04 9.92E-04 1.74E-03 1.21E-03 9.34E-04
1.82E-03
res: 1.12E-03 1.25E-03 7.78E-04 1.53E-03 1.49E-03 8.10E-04 1.33E-03
2.21E-03
res: 2.03E-03 1.93E-03 2.24E-03 2.02E-03 1.71E-03 3.59E-03 5.12E-03
3.62E-03
ene: -2.73E-01 -2.21E-01 -1.25E-01 -1.13E-01 -5.02E-02 -3.54E-02 -2.95E-02
1.02E-02
ene: 3.32E-02 6.38E-02 8.08E-02 9.86E-02 1.26E-01 1.48E-01 1.71E-01
1.91E-01
ene: 1.98E-01 2.22E-01 2.35E-01 2.68E-01 2.70E-01 2.82E-01 2.90E-01
2.98E-01
ene: 3.21E-01 3.24E-01 3.30E-01 3.44E-01 3.76E-01 3.85E-01 3.91E-01
3.96E-01
ene: 4.00E-01 4.05E-01 4.17E-01 4.34E-01 4.40E-01 4.59E-01 4.74E-01
4.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1260
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7329E-01 -2.2094E-01 -1.2465E-01 -1.1314E-01 -5.0243E-02 -3.5360E-02
-2.9482E-02 1.0207E-02 3.3181E-02 6.3759E-02 8.0803E-02 9.8612E-02
1.2562E-01 1.4787E-01 1.7149E-01 1.9085E-01 1.9791E-01 2.2217E-01
2.3507E-01 2.6811E-01 2.7045E-01 2.8201E-01 2.9025E-01 2.9769E-01
3.2114E-01 3.2427E-01 3.2984E-01 3.4419E-01 3.7598E-01 3.8488E-01
3.9071E-01 3.9580E-01 4.0043E-01 4.0521E-01 4.1657E-01 4.3418E-01
4.4023E-01 4.5880E-01 4.7445E-01 4.9400E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 4.55E-02 3.27E-02 3.17E-02 3.32E-02 2.68E-02 2.57E-02 2.25E-02
1.65E-02
res: 2.09E-02 1.84E-02 2.61E-02 2.40E-02 2.41E-02 2.26E-02 2.49E-02
2.91E-02
res: 2.40E-02 2.75E-02 4.11E-02 3.46E-02 1.52E-02 1.68E-02 1.86E-02
1.80E-02
res: 1.87E-02 1.95E-02 2.35E-02 1.77E-02 1.91E-02 2.26E-02 2.63E-02
1.81E-02
res: 2.49E-02 2.75E-02 2.65E-02 2.53E-02 2.21E-02 2.50E-02 2.49E-02
2.33E-02
ene: -2.67E-01 -2.18E-01 -1.37E-01 -1.20E-01 -5.65E-02 -4.13E-02 -8.50E-03
1.58E-02
ene: 5.35E-02 6.53E-02 7.77E-02 1.12E-01 1.18E-01 1.62E-01 1.84E-01
1.93E-01
ene: 2.16E-01 2.34E-01 2.50E-01 2.75E-01 2.85E-01 2.92E-01 3.01E-01
3.10E-01
ene: 3.28E-01 3.32E-01 3.40E-01 3.48E-01 3.83E-01 3.92E-01 3.98E-01
4.03E-01
ene: 4.11E-01 4.18E-01 4.29E-01 4.45E-01 4.48E-01 4.74E-01 4.84E-01
5.17E-01
res: 2.36E-05 3.32E-05 3.17E-05 2.52E-05 5.41E-05 5.57E-05 3.63E-05
5.84E-05
res: 5.45E-05 7.83E-05 7.73E-05 9.78E-05 1.20E-04 1.83E-04 1.44E-04
3.59E-04
res: 5.54E-04 9.31E-04 6.37E-04 1.68E-03 8.47E-04 1.63E-03 1.67E-03
1.10E-03
res: 6.72E-04 1.59E-03 1.72E-03 9.85E-04 1.51E-03 1.12E-03 1.58E-03
1.78E-03
res: 1.47E-03 2.11E-03 2.48E-03 2.32E-03 3.59E-03 1.72E-03 6.49E-03
2.49E-02
ene: -2.68E-01 -2.19E-01 -1.38E-01 -1.21E-01 -5.88E-02 -4.34E-02 -9.78E-03
1.35E-02
ene: 5.15E-02 6.25E-02 7.47E-02 1.08E-01 1.13E-01 1.56E-01 1.78E-01
1.85E-01
ene: 2.04E-01 2.20E-01 2.41E-01 2.60E-01 2.73E-01 2.80E-01 2.90E-01
3.04E-01
ene: 3.22E-01 3.24E-01 3.32E-01 3.42E-01 3.76E-01 3.86E-01 3.91E-01
3.96E-01
ene: 4.04E-01 4.08E-01 4.19E-01 4.35E-01 4.38E-01 4.60E-01 4.66E-01
4.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1272
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.6791E-01 -2.1936E-01 -1.3826E-01 -1.2096E-01 -5.8784E-02 -4.3406E-02
-9.7754E-03 1.3456E-02 5.1493E-02 6.2464E-02 7.4741E-02 1.0770E-01
1.1337E-01 1.5591E-01 1.7807E-01 1.8466E-01 2.0379E-01 2.2015E-01
2.4110E-01 2.6042E-01 2.7347E-01 2.7991E-01 2.8974E-01 3.0364E-01
3.2242E-01 3.2413E-01 3.3189E-01 3.4232E-01 3.7590E-01 3.8630E-01
3.9126E-01 3.9604E-01 4.0366E-01 4.0821E-01 4.1930E-01 4.3493E-01
4.3759E-01 4.6037E-01 4.6579E-01 4.8589E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 4.39E-02 3.16E-02 3.39E-02 3.09E-02 2.92E-02 2.64E-02 2.08E-02
2.19E-02
res: 1.71E-02 2.04E-02 2.37E-02 3.18E-02 2.28E-02 2.35E-02 2.67E-02
2.51E-02
res: 2.88E-02 3.27E-02 3.95E-02 5.24E-02 1.55E-02 1.84E-02 1.46E-02
2.03E-02
res: 1.53E-02 1.98E-02 2.00E-02 1.80E-02 2.63E-02 2.56E-02 2.20E-02
2.50E-02
res: 2.03E-02 2.46E-02 2.42E-02 2.21E-02 2.06E-02 2.45E-02 1.91E-02
3.32E-02
ene: -2.56E-01 -2.19E-01 -1.53E-01 -1.30E-01 -6.51E-02 -4.36E-02 8.61E-03
1.20E-02
ene: 5.34E-02 7.75E-02 9.52E-02 1.01E-01 1.28E-01 1.68E-01 1.78E-01
1.91E-01
ene: 2.19E-01 2.35E-01 2.48E-01 2.66E-01 2.87E-01 2.91E-01 3.10E-01
3.15E-01
ene: 3.31E-01 3.34E-01 3.40E-01 3.48E-01 3.87E-01 3.93E-01 3.98E-01
4.05E-01
ene: 4.10E-01 4.28E-01 4.33E-01 4.41E-01 4.51E-01 4.64E-01 4.73E-01
5.06E-01
res: 3.03E-05 2.98E-05 2.58E-05 2.57E-05 3.88E-05 3.52E-05 5.65E-05
5.17E-05
res: 7.86E-05 9.77E-05 6.12E-05 7.99E-05 8.54E-05 9.36E-05 1.29E-04
2.57E-04
res: 1.07E-03 5.87E-04 8.06E-04 1.46E-03 1.03E-03 1.62E-03 1.80E-03
1.76E-03
res: 1.09E-03 1.41E-03 9.29E-04 2.14E-03 1.92E-03 1.38E-03 2.02E-03
2.50E-03
res: 1.38E-03 1.11E-03 2.01E-03 2.48E-03 3.73E-03 5.55E-03 6.58E-03
6.84E-03
ene: -2.58E-01 -2.20E-01 -1.54E-01 -1.31E-01 -6.66E-02 -4.50E-02 6.41E-03
1.03E-02
ene: 4.98E-02 7.38E-02 9.23E-02 9.81E-02 1.24E-01 1.63E-01 1.73E-01
1.85E-01
ene: 2.05E-01 2.25E-01 2.36E-01 2.51E-01 2.76E-01 2.82E-01 2.96E-01
3.05E-01
ene: 3.24E-01 3.26E-01 3.34E-01 3.40E-01 3.78E-01 3.86E-01 3.90E-01
3.97E-01
ene: 4.04E-01 4.19E-01 4.24E-01 4.28E-01 4.38E-01 4.48E-01 4.61E-01
4.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1284
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.5758E-01 -2.2002E-01 -1.5405E-01 -1.3115E-01 -6.6565E-02 -4.5044E-02
6.4087E-03 1.0313E-02 4.9827E-02 7.3816E-02 9.2339E-02 9.8127E-02
1.2424E-01 1.6314E-01 1.7342E-01 1.8484E-01 2.0522E-01 2.2514E-01
2.3618E-01 2.5078E-01 2.7609E-01 2.8170E-01 2.9619E-01 3.0525E-01
3.2363E-01 3.2649E-01 3.3372E-01 3.3965E-01 3.7811E-01 3.8597E-01
3.9005E-01 3.9651E-01 4.0356E-01 4.1871E-01 4.2387E-01 4.2796E-01
4.3769E-01 4.4809E-01 4.6066E-01 4.9180E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 3.31E-02 2.77E-02 3.29E-02 2.04E-02 2.37E-02 2.82E-02 2.82E-02
2.07E-02
res: 2.00E-02 2.26E-02 3.02E-02 2.56E-02 3.00E-02 2.60E-02 3.29E-02
2.78E-02
res: 2.32E-02 3.87E-02 3.86E-02 5.03E-02 1.50E-02 1.66E-02 1.77E-02
2.24E-02
res: 1.75E-02 2.14E-02 2.05E-02 2.22E-02 2.13E-02 2.20E-02 2.26E-02
1.80E-02
res: 2.18E-02 2.32E-02 2.14E-02 2.36E-02 2.48E-02 2.69E-02 2.24E-02
2.67E-02
ene: -2.42E-01 -2.28E-01 -1.55E-01 -1.44E-01 -5.98E-02 -5.03E-02 9.39E-03
1.74E-02
ene: 4.90E-02 6.53E-02 1.18E-01 1.20E-01 1.37E-01 1.56E-01 1.79E-01
1.89E-01
ene: 2.19E-01 2.31E-01 2.52E-01 2.54E-01 2.89E-01 2.93E-01 3.11E-01
3.15E-01
ene: 3.32E-01 3.35E-01 3.43E-01 3.45E-01 3.83E-01 3.89E-01 4.00E-01
4.05E-01
ene: 4.14E-01 4.18E-01 4.30E-01 4.39E-01 4.62E-01 4.69E-01 4.89E-01
4.95E-01
res: 2.69E-05 2.91E-05 2.52E-05 3.75E-05 6.53E-05 5.53E-05 3.57E-05
4.41E-05
res: 4.35E-05 9.46E-05 4.73E-05 6.10E-05 9.31E-05 1.02E-04 1.58E-04
3.14E-04
res: 5.71E-04 7.81E-04 1.03E-03 1.65E-03 8.10E-04 1.73E-03 1.79E-03
1.97E-03
res: 6.77E-04 1.16E-03 1.31E-03 1.60E-03 9.02E-04 1.98E-03 2.35E-03
2.29E-03
res: 9.76E-04 2.70E-03 1.23E-03 2.57E-03 2.82E-03 6.08E-03 7.16E-03
7.63E-03
ene: -2.44E-01 -2.29E-01 -1.56E-01 -1.46E-01 -6.23E-02 -5.25E-02 7.97E-03
1.58E-02
ene: 4.69E-02 6.23E-02 1.15E-01 1.18E-01 1.34E-01 1.52E-01 1.74E-01
1.81E-01
ene: 2.08E-01 2.20E-01 2.37E-01 2.42E-01 2.80E-01 2.82E-01 3.01E-01
3.04E-01
ene: 3.26E-01 3.28E-01 3.36E-01 3.37E-01 3.78E-01 3.80E-01 3.93E-01
3.97E-01
ene: 4.08E-01 4.10E-01 4.22E-01 4.29E-01 4.47E-01 4.53E-01 4.71E-01
4.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1296
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.4352E-01 -2.2887E-01 -1.5616E-01 -1.4561E-01 -6.2290E-02 -5.2469E-02
7.9720E-03 1.5796E-02 4.6872E-02 6.2266E-02 1.1522E-01 1.1824E-01
1.3410E-01 1.5184E-01 1.7398E-01 1.8107E-01 2.0800E-01 2.1962E-01
2.3665E-01 2.4222E-01 2.8021E-01 2.8246E-01 3.0074E-01 3.0401E-01
3.2624E-01 3.2841E-01 3.3597E-01 3.3735E-01 3.7759E-01 3.8049E-01
3.9319E-01 3.9663E-01 4.0779E-01 4.0961E-01 4.2231E-01 4.2882E-01
4.4705E-01 4.5292E-01 4.7114E-01 4.7992E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 3.05E-02 2.97E-02 1.99E-02 2.35E-02 2.70E-02 2.95E-02 2.39E-02
2.78E-02
res: 1.71E-02 2.16E-02 2.18E-02 2.47E-02 1.88E-02 2.75E-02 2.50E-02
3.22E-02
res: 3.01E-02 3.54E-02 3.93E-02 3.54E-02 1.51E-02 2.80E-02 1.14E-02
1.73E-02
res: 2.45E-02 2.29E-02 1.49E-02 1.41E-02 1.21E-02 1.81E-02 3.16E-02
2.09E-02
res: 3.08E-02 3.12E-02 2.33E-02 2.35E-02 2.43E-02 2.73E-02 2.71E-02
3.29E-02
ene: -2.30E-01 -1.88E-01 -1.67E-01 -1.33E-01 -4.86E-02 -3.17E-02 -7.47E-03
2.37E-02
ene: 3.88E-02 4.67E-02 6.66E-02 7.54E-02 1.22E-01 1.32E-01 1.66E-01
1.87E-01
ene: 2.03E-01 2.15E-01 2.56E-01 2.74E-01 2.85E-01 2.89E-01 3.08E-01
3.10E-01
ene: 3.24E-01 3.26E-01 3.36E-01 3.44E-01 3.86E-01 3.91E-01 3.97E-01
4.03E-01
ene: 4.15E-01 4.21E-01 4.32E-01 4.41E-01 4.46E-01 4.61E-01 4.78E-01
5.07E-01
res: 3.05E-05 1.83E-05 3.96E-05 3.14E-05 4.88E-05 4.70E-05 6.49E-05
8.86E-05
res: 5.31E-05 1.27E-04 2.31E-05 6.77E-05 1.36E-04 1.89E-04 1.83E-04
4.97E-04
res: 2.57E-04 5.55E-04 1.21E-03 1.22E-03 2.20E-03 1.41E-03 4.67E-04
5.87E-04
res: 7.72E-04 1.01E-03 1.18E-03 1.86E-03 1.43E-03 1.82E-03 9.19E-04
1.61E-03
res: 9.29E-04 2.11E-03 1.60E-03 1.62E-03 3.48E-03 3.84E-03 5.80E-03
9.24E-03
ene: -2.31E-01 -1.89E-01 -1.69E-01 -1.34E-01 -5.07E-02 -3.36E-02 -1.03E-02
2.01E-02
ene: 3.67E-02 4.24E-02 6.58E-02 7.33E-02 1.16E-01 1.26E-01 1.60E-01
1.76E-01
ene: 1.95E-01 2.06E-01 2.43E-01 2.62E-01 2.72E-01 2.78E-01 3.03E-01
3.04E-01
ene: 3.18E-01 3.20E-01 3.29E-01 3.36E-01 3.78E-01 3.82E-01 3.92E-01
3.97E-01
ene: 4.10E-01 4.12E-01 4.26E-01 4.30E-01 4.37E-01 4.49E-01 4.61E-01
4.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1308
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.3080E-01 -1.8851E-01 -1.6852E-01 -1.3394E-01 -5.0699E-02 -3.3637E-02
-1.0250E-02 2.0073E-02 3.6733E-02 4.2408E-02 6.5832E-02 7.3268E-02
1.1622E-01 1.2585E-01 1.5977E-01 1.7587E-01 1.9537E-01 2.0582E-01
2.4350E-01 2.6237E-01 2.7237E-01 2.7774E-01 3.0258E-01 3.0414E-01
3.1848E-01 3.2031E-01 3.2903E-01 3.3612E-01 3.7848E-01 3.8168E-01
3.9189E-01 3.9672E-01 4.0998E-01 4.1171E-01 4.2558E-01 4.2977E-01
4.3680E-01 4.4918E-01 4.6128E-01 4.8801E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 3.50E-02 2.89E-02 3.56E-02 3.71E-02 3.12E-02 2.60E-02 3.02E-02
1.37E-02
res: 1.89E-02 2.25E-02 1.51E-02 1.71E-02 2.65E-02 2.46E-02 2.51E-02
2.71E-02
res: 2.71E-02 2.93E-02 3.88E-02 3.40E-02 2.26E-02 1.83E-02 1.04E-02
1.96E-02
res: 1.68E-02 1.95E-02 2.05E-02 1.57E-02 2.21E-02 2.52E-02 2.49E-02
2.60E-02
res: 2.59E-02 2.30E-02 2.59E-02 2.33E-02 2.54E-02 2.77E-02 2.49E-02
2.94E-02
ene: -2.24E-01 -1.85E-01 -1.66E-01 -1.35E-01 -6.72E-02 -4.64E-02 -8.06E-03
1.04E-02
ene: 3.61E-02 6.22E-02 8.54E-02 9.09E-02 1.28E-01 1.42E-01 1.65E-01
1.75E-01
ene: 2.05E-01 2.17E-01 2.60E-01 2.75E-01 2.88E-01 2.96E-01 3.10E-01
3.15E-01
ene: 3.22E-01 3.25E-01 3.35E-01 3.43E-01 3.92E-01 3.95E-01 3.99E-01
4.06E-01
ene: 4.13E-01 4.16E-01 4.26E-01 4.37E-01 4.49E-01 4.65E-01 4.81E-01
5.15E-01
res: 4.00E-05 1.57E-05 1.34E-05 3.63E-05 4.44E-05 4.15E-05 7.49E-05
9.22E-05
res: 6.33E-05 7.39E-05 6.72E-05 7.87E-05 5.54E-05 1.57E-04 1.39E-04
5.02E-04
res: 2.61E-04 5.96E-04 1.24E-03 1.41E-03 1.02E-03 1.77E-03 6.24E-04
1.47E-03
res: 6.31E-04 1.31E-03 1.32E-03 2.43E-03 1.15E-03 1.21E-03 8.59E-04
2.14E-03
res: 1.69E-03 1.36E-03 1.93E-03 3.46E-03 2.41E-03 4.46E-03 6.42E-03
1.21E-02
ene: -2.26E-01 -1.86E-01 -1.67E-01 -1.37E-01 -6.90E-02 -4.80E-02 -1.15E-02
6.94E-03
ene: 3.40E-02 5.96E-02 8.23E-02 8.76E-02 1.25E-01 1.37E-01 1.59E-01
1.66E-01
ene: 1.98E-01 2.06E-01 2.47E-01 2.57E-01 2.78E-01 2.81E-01 3.03E-01
3.07E-01
ene: 3.17E-01 3.17E-01 3.27E-01 3.33E-01 3.85E-01 3.89E-01 3.94E-01
3.98E-01
ene: 4.06E-01 4.08E-01 4.18E-01 4.23E-01 4.40E-01 4.51E-01 4.68E-01
4.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1320
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.2586E-01 -1.8585E-01 -1.6703E-01 -1.3674E-01 -6.8969E-02 -4.8021E-02
-1.1499E-02 6.9427E-03 3.4045E-02 5.9552E-02 8.2312E-02 8.7622E-02
1.2538E-01 1.3685E-01 1.5895E-01 1.6644E-01 1.9816E-01 2.0627E-01
2.4741E-01 2.5703E-01 2.7833E-01 2.8088E-01 3.0341E-01 3.0728E-01
3.1718E-01 3.1745E-01 3.2720E-01 3.3305E-01 3.8538E-01 3.8920E-01
3.9437E-01 3.9772E-01 4.0589E-01 4.0796E-01 4.1835E-01 4.2312E-01
4.3999E-01 4.5146E-01 4.6753E-01 4.9312E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 3.99E-02 3.35E-02 3.40E-02 3.68E-02 2.28E-02 2.69E-02 2.31E-02
2.28E-02
res: 1.37E-02 1.87E-02 2.48E-02 2.50E-02 2.50E-02 1.71E-02 3.61E-02
2.73E-02
res: 2.92E-02 3.06E-02 3.18E-02 3.73E-02 1.36E-02 1.91E-02 1.94E-02
1.62E-02
res: 1.79E-02 1.98E-02 1.67E-02 1.97E-02 2.16E-02 2.37E-02 1.98E-02
2.27E-02
res: 2.33E-02 2.57E-02 2.42E-02 2.85E-02 2.68E-02 2.47E-02 2.52E-02
2.08E-02
ene: -2.15E-01 -1.83E-01 -1.63E-01 -1.41E-01 -7.82E-02 -5.86E-02 -3.20E-02
-6.59E-03
ene: 5.00E-02 8.33E-02 1.05E-01 1.10E-01 1.26E-01 1.54E-01 1.68E-01
1.80E-01
ene: 2.10E-01 2.23E-01 2.55E-01 2.64E-01 2.97E-01 3.04E-01 3.12E-01
3.18E-01
ene: 3.22E-01 3.25E-01 3.33E-01 3.36E-01 3.96E-01 4.01E-01 4.03E-01
4.05E-01
ene: 4.13E-01 4.20E-01 4.26E-01 4.38E-01 4.54E-01 4.64E-01 4.75E-01
5.01E-01
res: 2.19E-05 3.26E-05 4.81E-05 3.50E-05 5.17E-05 2.62E-05 5.84E-05
8.40E-05
res: 3.48E-05 5.63E-05 1.43E-04 1.62E-04 1.38E-04 1.82E-04 2.75E-04
5.03E-04
res: 3.19E-04 7.41E-04 1.13E-03 1.95E-03 1.32E-03 1.43E-03 6.78E-04
2.35E-03
res: 1.14E-03 1.64E-03 1.25E-03 1.89E-03 1.21E-03 2.16E-03 8.90E-04
1.71E-03
res: 8.53E-04 2.15E-03 4.41E-03 4.26E-03 7.01E-03 5.06E-03 1.07E-02
1.48E-02
ene: -2.16E-01 -1.84E-01 -1.65E-01 -1.43E-01 -8.01E-02 -5.99E-02 -3.43E-02
-9.80E-03
ene: 4.85E-02 8.10E-02 9.93E-02 1.06E-01 1.21E-01 1.48E-01 1.61E-01
1.71E-01
ene: 2.02E-01 2.10E-01 2.41E-01 2.47E-01 2.87E-01 2.93E-01 3.05E-01
3.07E-01
ene: 3.14E-01 3.16E-01 3.25E-01 3.29E-01 3.89E-01 3.92E-01 3.95E-01
3.99E-01
ene: 4.06E-01 4.09E-01 4.12E-01 4.23E-01 4.34E-01 4.51E-01 4.56E-01
4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1332
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.1644E-01 -1.8394E-01 -1.6502E-01 -1.4282E-01 -8.0106E-02 -5.9871E-02
-3.4338E-02 -9.7989E-03 4.8534E-02 8.0992E-02 9.9281E-02 1.0592E-01
1.2147E-01 1.4787E-01 1.6108E-01 1.7083E-01 2.0176E-01 2.1013E-01
2.4132E-01 2.4713E-01 2.8672E-01 2.9254E-01 3.0512E-01 3.0653E-01
3.1448E-01 3.1621E-01 3.2515E-01 3.2925E-01 3.8899E-01 3.9169E-01
3.9549E-01 3.9903E-01 4.0626E-01 4.0926E-01 4.1206E-01 4.2263E-01
4.3353E-01 4.5134E-01 4.5565E-01 4.7524E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 3.85E-02 3.46E-02 3.43E-02 3.48E-02 2.44E-02 2.20E-02 2.33E-02
2.46E-02
res: 2.41E-02 2.37E-02 1.88E-02 2.18E-02 2.65E-02 2.62E-02 2.63E-02
2.06E-02
res: 3.01E-02 3.57E-02 3.26E-02 3.17E-02 1.69E-02 2.04E-02 1.52E-02
2.16E-02
res: 1.56E-02 1.44E-02 2.05E-02 2.48E-02 2.02E-02 2.08E-02 2.27E-02
2.20E-02
res: 2.57E-02 2.30E-02 2.58E-02 2.15E-02 2.49E-02 2.36E-02 2.80E-02
2.52E-02
ene: -2.03E-01 -1.90E-01 -1.59E-01 -1.49E-01 -7.81E-02 -6.81E-02 -3.94E-02
-2.62E-02
ene: 6.92E-02 8.87E-02 1.03E-01 1.15E-01 1.47E-01 1.63E-01 1.68E-01
1.82E-01
ene: 2.30E-01 2.39E-01 2.40E-01 2.50E-01 3.06E-01 3.07E-01 3.09E-01
3.14E-01
ene: 3.21E-01 3.25E-01 3.32E-01 3.37E-01 3.93E-01 3.99E-01 4.00E-01
4.09E-01
ene: 4.17E-01 4.18E-01 4.29E-01 4.34E-01 4.41E-01 4.61E-01 4.68E-01
5.02E-01
res: 2.16E-05 2.61E-05 1.67E-05 3.17E-05 6.26E-05 4.54E-05 5.43E-05
8.94E-05
res: 5.63E-05 8.05E-05 9.74E-05 7.34E-05 1.80E-04 1.85E-04 3.70E-04
5.27E-04
res: 1.29E-03 1.13E-03 1.78E-03 2.19E-03 5.53E-04 1.51E-03 1.30E-03
1.90E-03
res: 8.43E-04 1.33E-03 1.05E-03 2.42E-03 1.45E-03 2.04E-03 1.85E-03
1.65E-03
res: 1.74E-03 2.92E-03 3.28E-03 1.77E-03 4.32E-03 4.76E-03 5.90E-03
1.19E-02
ene: -2.04E-01 -1.91E-01 -1.59E-01 -1.51E-01 -8.02E-02 -7.03E-02 -4.13E-02
-2.96E-02
ene: 6.72E-02 8.57E-02 9.95E-02 1.12E-01 1.40E-01 1.56E-01 1.60E-01
1.71E-01
ene: 2.10E-01 2.22E-01 2.27E-01 2.36E-01 2.95E-01 3.00E-01 3.01E-01
3.04E-01
ene: 3.15E-01 3.17E-01 3.26E-01 3.28E-01 3.85E-01 3.87E-01 3.94E-01
4.00E-01
ene: 4.07E-01 4.10E-01 4.18E-01 4.26E-01 4.28E-01 4.46E-01 4.57E-01
4.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1344
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.0372E-01 -1.9067E-01 -1.5930E-01 -1.5063E-01 -8.0214E-02 -7.0293E-02
-4.1341E-02 -2.9567E-02 6.7170E-02 8.5657E-02 9.9497E-02 1.1195E-01
1.3990E-01 1.5597E-01 1.6030E-01 1.7106E-01 2.1025E-01 2.2224E-01
2.2674E-01 2.3571E-01 2.9488E-01 3.0012E-01 3.0066E-01 3.0427E-01
3.1504E-01 3.1738E-01 3.2595E-01 3.2767E-01 3.8532E-01 3.8737E-01
3.9422E-01 3.9981E-01 4.0736E-01 4.1010E-01 4.1754E-01 4.2577E-01
4.2801E-01 4.4578E-01 4.5684E-01 4.7970E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 3.25E-02 2.38E-02 2.98E-02 2.70E-02 3.33E-02 3.00E-02 2.63E-02
1.86E-02
res: 2.50E-02 1.61E-02 2.83E-02 3.26E-02 2.43E-02 2.44E-02 2.08E-02
3.10E-02
res: 3.58E-02 3.13E-02 3.57E-02 4.00E-02 1.23E-02 1.93E-02 2.06E-02
2.36E-02
res: 1.63E-02 1.65E-02 1.77E-02 1.49E-02 1.27E-02 1.41E-02 2.95E-02
2.79E-02
res: 2.88E-02 2.27E-02 1.87E-02 2.24E-02 1.99E-02 2.14E-02 2.54E-02
2.59E-02
ene: -3.01E-01 -2.81E-01 -1.27E-01 -1.15E-01 -6.83E-02 -4.98E-02 3.70E-02
7.36E-02
ene: 8.44E-02 9.91E-02 1.22E-01 1.35E-01 1.79E-01 1.87E-01 1.93E-01
2.01E-01
ene: 2.11E-01 2.31E-01 2.60E-01 2.62E-01 2.65E-01 2.75E-01 3.21E-01
3.26E-01
ene: 3.31E-01 3.35E-01 3.42E-01 3.47E-01 3.81E-01 3.85E-01 3.91E-01
4.01E-01
ene: 4.14E-01 4.24E-01 4.32E-01 4.51E-01 4.59E-01 4.71E-01 4.87E-01
4.96E-01
res: 3.84E-05 5.39E-05 3.80E-05 4.47E-05 5.48E-05 8.00E-05 9.26E-05
2.28E-04
res: 3.60E-05 7.57E-05 1.60E-04 1.30E-04 4.12E-04 3.67E-04 4.96E-04
4.95E-04
res: 5.12E-04 7.73E-04 3.60E-04 4.13E-04 9.54E-04 9.83E-04 2.14E-03
1.21E-03
res: 1.57E-03 9.06E-04 1.24E-03 9.25E-04 1.68E-03 1.54E-03 3.82E-03
4.66E-03
res: 2.67E-03 3.46E-03 2.04E-03 1.66E-03 3.31E-03 3.07E-03 3.50E-03
3.47E-03
ene: -3.03E-01 -2.84E-01 -1.28E-01 -1.17E-01 -7.02E-02 -5.29E-02 3.33E-02
6.56E-02
ene: 8.31E-02 9.64E-02 1.15E-01 1.30E-01 1.69E-01 1.79E-01 1.83E-01
1.92E-01
ene: 2.03E-01 2.17E-01 2.53E-01 2.54E-01 2.55E-01 2.64E-01 3.09E-01
3.19E-01
ene: 3.23E-01 3.28E-01 3.35E-01 3.41E-01 3.70E-01 3.77E-01 3.79E-01
3.84E-01
ene: 4.05E-01 4.11E-01 4.25E-01 4.43E-01 4.47E-01 4.61E-01 4.74E-01
4.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1356
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0295E-01 -2.8390E-01 -1.2843E-01 -1.1683E-01 -7.0237E-02 -5.2866E-02
3.3295E-02 6.5560E-02 8.3111E-02 9.6421E-02 1.1516E-01 1.3015E-01
1.6893E-01 1.7862E-01 1.8331E-01 1.9227E-01 2.0281E-01 2.1686E-01
2.5318E-01 2.5414E-01 2.5488E-01 2.6384E-01 3.0858E-01 3.1858E-01
3.2257E-01 3.2761E-01 3.3505E-01 3.4062E-01 3.7021E-01 3.7666E-01
3.7913E-01 3.8407E-01 4.0541E-01 4.1083E-01 4.2492E-01 4.4261E-01
4.4679E-01 4.6099E-01 4.7430E-01 4.8618E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 3.42E-02 3.41E-02 2.73E-02 3.26E-02 2.60E-02 2.11E-02 2.08E-02
1.93E-02
res: 2.26E-02 3.01E-02 3.20E-02 2.74E-02 2.96E-02 2.48E-02 3.47E-02
2.80E-02
res: 3.09E-02 3.34E-02 3.12E-02 4.65E-02 1.37E-02 1.87E-02 1.89E-02
2.16E-02
res: 1.78E-02 1.90E-02 1.68E-02 1.43E-02 1.45E-02 2.55E-02 2.70E-02
2.76E-02
res: 2.27E-02 1.72E-02 2.20E-02 2.43E-02 2.15E-02 2.04E-02 2.80E-02
2.65E-02
ene: -2.95E-01 -2.77E-01 -1.58E-01 -1.42E-01 -3.47E-02 -1.68E-02 4.74E-02
7.17E-02
ene: 8.68E-02 9.50E-02 1.14E-01 1.28E-01 1.75E-01 1.81E-01 1.90E-01
1.99E-01
ene: 2.17E-01 2.42E-01 2.57E-01 2.61E-01 2.67E-01 2.73E-01 3.12E-01
3.20E-01
ene: 3.30E-01 3.36E-01 3.53E-01 3.58E-01 3.80E-01 3.85E-01 3.95E-01
4.12E-01
ene: 4.19E-01 4.25E-01 4.39E-01 4.44E-01 4.49E-01 4.79E-01 4.98E-01
5.09E-01
res: 3.99E-05 6.30E-05 3.85E-05 6.72E-05 9.21E-05 5.89E-05 1.26E-04
1.08E-04
res: 5.79E-05 4.71E-05 9.20E-05 1.02E-04 2.82E-04 3.76E-04 4.19E-04
5.39E-04
res: 3.79E-04 1.31E-03 4.70E-04 8.02E-04 1.25E-03 1.55E-03 1.04E-03
1.81E-03
res: 1.17E-03 1.40E-03 1.32E-03 1.89E-03 3.22E-03 2.26E-03 2.12E-03
5.55E-03
res: 2.75E-03 2.09E-03 3.09E-03 2.74E-03 3.09E-03 4.13E-03 1.20E-02
5.71E-03
ene: -2.98E-01 -2.80E-01 -1.59E-01 -1.45E-01 -3.81E-02 -1.90E-02 4.32E-02
6.57E-02
ene: 8.45E-02 9.27E-02 1.11E-01 1.24E-01 1.67E-01 1.73E-01 1.82E-01
1.88E-01
ene: 2.08E-01 2.25E-01 2.48E-01 2.53E-01 2.55E-01 2.55E-01 3.05E-01
3.10E-01
ene: 3.21E-01 3.28E-01 3.44E-01 3.51E-01 3.69E-01 3.76E-01 3.85E-01
3.92E-01
ene: 4.11E-01 4.18E-01 4.27E-01 4.35E-01 4.40E-01 4.62E-01 4.76E-01
4.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1368
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.9767E-01 -2.7962E-01 -1.5945E-01 -1.4450E-01 -3.8148E-02 -1.8981E-02
4.3225E-02 6.5682E-02 8.4543E-02 9.2689E-02 1.1069E-01 1.2420E-01
1.6657E-01 1.7306E-01 1.8155E-01 1.8772E-01 2.0826E-01 2.2507E-01
2.4836E-01 2.5252E-01 2.5506E-01 2.5543E-01 3.0468E-01 3.1018E-01
3.2119E-01 3.2816E-01 3.4355E-01 3.5095E-01 3.6927E-01 3.7610E-01
3.8455E-01 3.9232E-01 4.1093E-01 4.1761E-01 4.2688E-01 4.3536E-01
4.4021E-01 4.6190E-01 4.7552E-01 4.8645E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 3.9552E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 6.9347E-01 el/bohr^3 at reduced coord. 0.0250 0.8600 0.8222
ETOT 2 -173.54910777918 3.516E+00 2.600E-02 1.174E+05 5.119E-01
2.566E-01
scprqt: <Vxc>= -5.0429490E-01 hartree
findmin : lambda_predict 4.9454E-01 etotal_predict -1.8428493387E+02
scfcge: actual 2-0-1 1.0000E+00 -1.735491077792E+02 3.4556E+04
scfcge: predict 4.9454E-01 not close enough => continue minim.

ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 5.60E-04 1.96E-03 3.52E-03 3.18E-03 4.91E-03 1.39E-02 1.05E-02
7.90E-03
res: 1.81E-02 1.59E-02 3.74E-02 3.96E-02 4.56E-02 4.28E-02 3.69E-02
3.96E-02
res: 3.33E-02 1.97E-02 2.50E-02 2.12E-02 1.19E-02 2.80E-02 1.33E-02
1.99E-02
res: 1.02E-02 4.95E-02 1.36E-02 4.17E-02 4.40E-02 1.40E-02 4.53E-02
5.11E-02
res: 4.53E-02 5.70E-02 5.20E-02 5.01E-02 5.37E-02 5.17E-02 4.83E-02
4.14E-02
ene: -3.74E-01 -2.72E-01 -2.38E-01 -2.05E-01 -1.96E-01 -1.94E-01 -1.92E-01
-1.90E-01
ene: -1.86E-01 -1.84E-01 -1.84E-01 -1.80E-01 -1.78E-01 -1.72E-01 -1.70E-01
-1.69E-01
ene: -1.67E-01 -1.60E-01 -1.60E-01 -1.59E-01 -1.58E-01 -1.57E-01 -1.44E-01
-1.18E-01
ene: -7.18E-02 -1.47E-02 1.55E-02 4.30E-02 7.07E-02 9.34E-02 1.73E-01
2.31E-01
ene: 2.43E-01 2.75E-01 2.85E-01 2.92E-01 3.39E-01 3.58E-01 3.64E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1548
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.7384E-01 -2.7186E-01 -2.3793E-01 -2.0457E-01 -1.9648E-01 -1.9399E-01
-1.9214E-01 -1.9000E-01 -1.8577E-01 -1.8410E-01 -1.8354E-01 -1.7951E-01
-1.7754E-01 -1.7179E-01 -1.7022E-01 -1.6878E-01 -1.6655E-01 -1.6010E-01
-1.5950E-01 -1.5873E-01 -1.5826E-01 -1.5682E-01 -1.4393E-01 -1.1841E-01
-7.1792E-02 -1.4678E-02 1.5480E-02 4.3014E-02 7.0658E-02 9.3444E-02
1.7325E-01 2.3071E-01 2.4343E-01 2.7492E-01 2.8523E-01 2.9177E-01
3.3946E-01 3.5761E-01 3.6430E-01 4.0128E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 5.61E-04 1.58E-03 1.96E-03 5.66E-03 9.52E-03 6.21E-03 9.23E-03
1.43E-02
res: 1.43E-02 2.89E-02 3.34E-02 4.51E-02 4.75E-02 4.26E-02 3.55E-02
4.06E-02
res: 4.46E-02 1.21E-02 3.07E-02 2.29E-02 2.25E-02 2.68E-02 1.65E-02
2.34E-02
res: 1.15E-02 4.78E-02 3.35E-02 4.22E-02 4.57E-02 3.80E-02 4.88E-02
4.20E-02
res: 4.86E-02 3.58E-02 5.70E-02 4.98E-02 4.94E-02 5.36E-02 5.07E-02
5.21E-02
ene: -3.68E-01 -2.80E-01 -2.37E-01 -2.08E-01 -2.00E-01 -1.95E-01 -1.92E-01
-1.90E-01
ene: -1.89E-01 -1.85E-01 -1.84E-01 -1.78E-01 -1.75E-01 -1.74E-01 -1.72E-01
-1.70E-01
ene: -1.66E-01 -1.62E-01 -1.61E-01 -1.60E-01 -1.57E-01 -1.56E-01 -1.42E-01
-1.16E-01
ene: -4.99E-02 -3.41E-02 -1.17E-02 5.41E-02 1.00E-01 1.35E-01 1.70E-01
2.31E-01
ene: 2.48E-01 2.63E-01 2.80E-01 2.85E-01 3.15E-01 3.50E-01 3.71E-01
3.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1560
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.6759E-01 -2.7960E-01 -2.3743E-01 -2.0847E-01 -2.0016E-01 -1.9471E-01
-1.9233E-01 -1.8961E-01 -1.8885E-01 -1.8546E-01 -1.8357E-01 -1.7844E-01
-1.7515E-01 -1.7424E-01 -1.7188E-01 -1.6952E-01 -1.6620E-01 -1.6212E-01
-1.6101E-01 -1.5982E-01 -1.5681E-01 -1.5560E-01 -1.4231E-01 -1.1600E-01
-4.9879E-02 -3.4146E-02 -1.1687E-02 5.4127E-02 9.9964E-02 1.3523E-01
1.6957E-01 2.3085E-01 2.4829E-01 2.6297E-01 2.7981E-01 2.8493E-01
3.1518E-01 3.4957E-01 3.7103E-01 3.7968E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 6.12E-04 1.03E-03 2.93E-03 7.19E-03 5.67E-03 8.15E-03 9.26E-03
1.82E-02
res: 2.31E-02 3.13E-02 3.78E-02 4.67E-02 4.68E-02 4.13E-02 3.98E-02
4.39E-02
res: 4.59E-02 2.16E-02 3.45E-02 2.50E-02 2.00E-02 2.39E-02 1.44E-02
2.46E-02
res: 2.09E-02 2.74E-02 4.54E-02 3.39E-02 4.21E-02 4.50E-02 3.11E-02
3.28E-02
res: 4.54E-02 4.55E-02 4.85E-02 5.03E-02 5.39E-02 5.71E-02 5.13E-02
4.97E-02
ene: -3.55E-01 -2.96E-01 -2.35E-01 -2.20E-01 -2.01E-01 -1.95E-01 -1.93E-01
-1.89E-01
ene: -1.87E-01 -1.85E-01 -1.81E-01 -1.79E-01 -1.75E-01 -1.73E-01 -1.72E-01
-1.70E-01
ene: -1.65E-01 -1.65E-01 -1.59E-01 -1.58E-01 -1.57E-01 -1.53E-01 -1.37E-01
-1.10E-01
ene: -8.03E-02 -4.55E-02 1.81E-02 7.21E-02 1.36E-01 1.48E-01 1.86E-01
2.34E-01
ene: 2.39E-01 2.60E-01 2.75E-01 2.78E-01 2.88E-01 3.33E-01 3.59E-01
3.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1572
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5540E-01 -2.9574E-01 -2.3485E-01 -2.1989E-01 -2.0101E-01 -1.9500E-01
-1.9323E-01 -1.8907E-01 -1.8738E-01 -1.8501E-01 -1.8111E-01 -1.7927E-01
-1.7531E-01 -1.7305E-01 -1.7233E-01 -1.7006E-01 -1.6483E-01 -1.6474E-01
-1.5905E-01 -1.5779E-01 -1.5654E-01 -1.5308E-01 -1.3744E-01 -1.1016E-01
-8.0284E-02 -4.5533E-02 1.8080E-02 7.2077E-02 1.3579E-01 1.4768E-01
1.8611E-01 2.3436E-01 2.3862E-01 2.6034E-01 2.7477E-01 2.7760E-01
2.8850E-01 3.3303E-01 3.5897E-01 3.8830E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 6.12E-04 7.47E-04 4.52E-03 6.41E-03 5.09E-03 6.53E-03 1.66E-02
2.07E-02
res: 2.60E-02 2.63E-02 4.31E-02 4.23E-02 4.54E-02 4.56E-02 4.53E-02
4.67E-02
res: 4.15E-02 3.91E-02 3.31E-02 2.77E-02 1.39E-02 1.40E-02 1.92E-02
2.34E-02
res: 2.30E-02 3.75E-02 3.59E-02 2.43E-02 4.46E-02 4.69E-02 4.20E-02
4.80E-02
res: 4.46E-02 4.80E-02 4.90E-02 4.97E-02 5.16E-02 5.19E-02 5.20E-02
5.22E-02
ene: -3.38E-01 -3.17E-01 -2.32E-01 -2.28E-01 -1.99E-01 -1.97E-01 -1.91E-01
-1.89E-01
ene: -1.87E-01 -1.84E-01 -1.81E-01 -1.79E-01 -1.77E-01 -1.76E-01 -1.72E-01
-1.69E-01
ene: -1.66E-01 -1.64E-01 -1.58E-01 -1.57E-01 -1.53E-01 -1.52E-01 -1.27E-01
-1.11E-01
ene: -9.27E-02 -7.30E-02 7.53E-02 9.30E-02 1.20E-01 1.29E-01 2.22E-01
2.34E-01
ene: 2.48E-01 2.58E-01 2.64E-01 2.77E-01 3.02E-01 3.25E-01 3.31E-01
3.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1584
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3799E-01 -3.1699E-01 -2.3194E-01 -2.2770E-01 -1.9916E-01 -1.9706E-01
-1.9132E-01 -1.8931E-01 -1.8670E-01 -1.8434E-01 -1.8070E-01 -1.7882E-01
-1.7693E-01 -1.7553E-01 -1.7222E-01 -1.6947E-01 -1.6585E-01 -1.6450E-01
-1.5798E-01 -1.5724E-01 -1.5255E-01 -1.5151E-01 -1.2732E-01 -1.1063E-01
-9.2687E-02 -7.3023E-02 7.5329E-02 9.3022E-02 1.1982E-01 1.2934E-01
2.2186E-01 2.3418E-01 2.4768E-01 2.5844E-01 2.6375E-01 2.7704E-01
3.0243E-01 3.2457E-01 3.3087E-01 3.5700E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 6.98E-04 2.43E-03 4.49E-03 4.11E-03 7.48E-03 6.97E-03 1.06E-02
1.90E-02
res: 1.05E-02 2.04E-02 2.23E-02 2.87E-02 3.35E-02 4.51E-02 4.71E-02
4.35E-02
res: 2.96E-02 3.03E-02 3.79E-02 2.18E-02 1.34E-02 1.61E-02 3.14E-02
1.38E-02
res: 1.49E-02 3.59E-02 1.40E-02 1.02E-02 3.90E-02 4.02E-02 5.09E-02
4.56E-02
res: 4.40E-02 2.73E-02 2.84E-02 5.14E-02 5.20E-02 5.31E-02 4.66E-02
4.37E-02
ene: -3.59E-01 -2.63E-01 -2.32E-01 -2.08E-01 -2.01E-01 -1.99E-01 -1.91E-01
-1.90E-01
ene: -1.88E-01 -1.86E-01 -1.82E-01 -1.77E-01 -1.75E-01 -1.71E-01 -1.70E-01
-1.69E-01
ene: -1.67E-01 -1.64E-01 -1.62E-01 -1.60E-01 -1.58E-01 -1.34E-01 -1.33E-01
-1.08E-01
ene: -6.47E-02 -3.47E-02 1.45E-03 3.04E-02 7.74E-02 9.41E-02 1.07E-01
1.53E-01
ene: 1.94E-01 2.44E-01 2.74E-01 3.05E-01 3.20E-01 3.46E-01 3.73E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1596
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5856E-01 -2.6270E-01 -2.3243E-01 -2.0834E-01 -2.0114E-01 -1.9865E-01
-1.9147E-01 -1.8981E-01 -1.8828E-01 -1.8558E-01 -1.8172E-01 -1.7736E-01
-1.7519E-01 -1.7134E-01 -1.7011E-01 -1.6913E-01 -1.6691E-01 -1.6425E-01
-1.6197E-01 -1.5981E-01 -1.5834E-01 -1.3415E-01 -1.3346E-01 -1.0767E-01
-6.4731E-02 -3.4723E-02 1.4531E-03 3.0412E-02 7.7448E-02 9.4141E-02
1.0742E-01 1.5262E-01 1.9409E-01 2.4390E-01 2.7358E-01 3.0469E-01
3.1964E-01 3.4616E-01 3.7255E-01 4.1191E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 9.10E-04 2.18E-03 2.80E-03 6.60E-03 9.39E-03 8.45E-03 7.64E-03
1.16E-02
res: 1.50E-02 2.08E-02 3.52E-02 2.70E-02 3.69E-02 4.44E-02 4.74E-02
3.73E-02
res: 3.94E-02 3.65E-02 3.10E-02 1.34E-02 1.17E-02 2.28E-02 3.49E-02
2.74E-02
res: 1.81E-02 2.81E-02 1.63E-02 2.03E-02 2.68E-02 4.14E-02 4.17E-02
4.88E-02
res: 4.83E-02 3.59E-02 4.53E-02 5.27E-02 5.08E-02 5.07E-02 4.88E-02
4.83E-02
ene: -3.52E-01 -2.70E-01 -2.31E-01 -2.13E-01 -2.00E-01 -1.97E-01 -1.91E-01
-1.89E-01
ene: -1.88E-01 -1.85E-01 -1.81E-01 -1.77E-01 -1.75E-01 -1.73E-01 -1.70E-01
-1.70E-01
ene: -1.66E-01 -1.65E-01 -1.62E-01 -1.60E-01 -1.54E-01 -1.49E-01 -1.31E-01
-1.04E-01
ene: -4.18E-02 -2.45E-02 -1.85E-02 4.23E-03 8.21E-02 1.16E-01 1.39E-01
1.66E-01
ene: 1.84E-01 2.47E-01 2.83E-01 3.00E-01 3.29E-01 3.50E-01 3.67E-01
3.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1608
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5248E-01 -2.6997E-01 -2.3095E-01 -2.1284E-01 -1.9953E-01 -1.9702E-01
-1.9069E-01 -1.8899E-01 -1.8767E-01 -1.8544E-01 -1.8123E-01 -1.7729E-01
-1.7460E-01 -1.7338E-01 -1.7045E-01 -1.6988E-01 -1.6570E-01 -1.6503E-01
-1.6215E-01 -1.6038E-01 -1.5417E-01 -1.4939E-01 -1.3144E-01 -1.0438E-01
-4.1793E-02 -2.4505E-02 -1.8539E-02 4.2256E-03 8.2137E-02 1.1614E-01
1.3859E-01 1.6554E-01 1.8430E-01 2.4722E-01 2.8333E-01 3.0025E-01
3.2892E-01 3.4978E-01 3.6721E-01 3.8779E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 1.00E-03 1.68E-03 3.48E-03 7.26E-03 6.09E-03 9.61E-03 7.30E-03
1.15E-02
res: 1.24E-02 2.96E-02 2.98E-02 3.91E-02 3.91E-02 4.24E-02 4.67E-02
4.34E-02
res: 3.21E-02 2.49E-02 3.88E-02 1.91E-02 2.09E-02 1.98E-02 1.59E-02
3.23E-02
res: 1.94E-02 1.69E-02 1.57E-02 2.41E-02 2.86E-02 4.51E-02 4.89E-02
3.74E-02
res: 4.53E-02 3.76E-02 4.97E-02 4.84E-02 5.50E-02 4.72E-02 5.32E-02
4.53E-02
ene: -3.41E-01 -2.85E-01 -2.31E-01 -2.19E-01 -2.00E-01 -1.95E-01 -1.93E-01
-1.88E-01
ene: -1.86E-01 -1.85E-01 -1.80E-01 -1.79E-01 -1.77E-01 -1.76E-01 -1.71E-01
-1.70E-01
ene: -1.66E-01 -1.64E-01 -1.62E-01 -1.60E-01 -1.57E-01 -1.52E-01 -1.27E-01
-9.73E-02
ene: -6.91E-02 -3.48E-02 -4.46E-03 2.96E-02 6.01E-02 1.51E-01 1.52E-01
1.86E-01
ene: 1.94E-01 2.30E-01 2.65E-01 2.92E-01 3.33E-01 3.44E-01 3.63E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1620
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4068E-01 -2.8464E-01 -2.3104E-01 -2.1924E-01 -1.9976E-01 -1.9473E-01
-1.9319E-01 -1.8797E-01 -1.8638E-01 -1.8499E-01 -1.7994E-01 -1.7858E-01
-1.7690E-01 -1.7552E-01 -1.7107E-01 -1.7009E-01 -1.6615E-01 -1.6416E-01
-1.6178E-01 -1.5991E-01 -1.5659E-01 -1.5207E-01 -1.2691E-01 -9.7256E-02
-6.9130E-02 -3.4786E-02 -4.4626E-03 2.9606E-02 6.0059E-02 1.5123E-01
1.5229E-01 1.8646E-01 1.9434E-01 2.2960E-01 2.6468E-01 2.9204E-01
3.3253E-01 3.4385E-01 3.6279E-01 4.0357E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 1.15E-03 1.39E-03 4.89E-03 6.74E-03 5.71E-03 7.50E-03 7.94E-03
9.82E-03
res: 2.04E-02 2.92E-02 3.15E-02 3.64E-02 4.13E-02 4.25E-02 4.20E-02
4.48E-02
res: 3.13E-02 2.78E-02 3.69E-02 3.02E-02 2.05E-02 1.47E-02 1.88E-02
2.51E-02
res: 8.78E-03 1.01E-02 1.92E-02 2.20E-02 4.10E-02 3.23E-02 5.09E-02
4.49E-02
res: 4.40E-02 4.15E-02 4.69E-02 4.74E-02 4.80E-02 4.80E-02 5.20E-02
5.45E-02
ene: -3.24E-01 -3.04E-01 -2.29E-01 -2.25E-01 -1.99E-01 -1.98E-01 -1.90E-01
-1.88E-01
ene: -1.86E-01 -1.84E-01 -1.81E-01 -1.79E-01 -1.76E-01 -1.75E-01 -1.73E-01
-1.72E-01
ene: -1.65E-01 -1.64E-01 -1.62E-01 -1.60E-01 -1.54E-01 -1.51E-01 -1.16E-01
-9.85E-02
ene: -8.03E-02 -6.06E-02 1.22E-02 3.49E-02 8.74E-02 1.37E-01 1.67E-01
1.84E-01
ene: 2.09E-01 2.27E-01 2.65E-01 2.91E-01 3.10E-01 3.35E-01 3.76E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1632
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2398E-01 -3.0420E-01 -2.2893E-01 -2.2545E-01 -1.9905E-01 -1.9792E-01
-1.9035E-01 -1.8840E-01 -1.8562E-01 -1.8355E-01 -1.8118E-01 -1.7948E-01
-1.7551E-01 -1.7514E-01 -1.7277E-01 -1.7220E-01 -1.6533E-01 -1.6381E-01
-1.6170E-01 -1.5953E-01 -1.5401E-01 -1.5078E-01 -1.1642E-01 -9.8521E-02
-8.0347E-02 -6.0575E-02 1.2163E-02 3.4860E-02 8.7408E-02 1.3659E-01
1.6688E-01 1.8440E-01 2.0907E-01 2.2732E-01 2.6529E-01 2.9072E-01
3.0982E-01 3.3531E-01 3.7551E-01 3.8489E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 1.07E-03 3.47E-03 4.88E-03 5.90E-03 2.39E-03 8.65E-03 1.17E-02
1.88E-02
res: 2.12E-02 1.05E-02 1.77E-02 1.59E-02 1.33E-02 4.00E-02 4.25E-02
4.51E-02
res: 3.94E-02 4.08E-02 2.31E-02 1.91E-02 1.84E-02 1.09E-02 3.38E-02
1.29E-02
res: 2.10E-02 8.54E-03 1.08E-02 5.43E-03 1.81E-02 2.90E-02 1.60E-02
3.60E-02
res: 2.84E-02 3.93E-02 3.41E-02 4.41E-02 4.63E-02 4.68E-02 5.14E-02
3.68E-02
ene: -3.29E-01 -2.48E-01 -2.28E-01 -2.20E-01 -2.05E-01 -1.97E-01 -1.93E-01
-1.91E-01
ene: -1.87E-01 -1.84E-01 -1.83E-01 -1.81E-01 -1.78E-01 -1.73E-01 -1.70E-01
-1.69E-01
ene: -1.67E-01 -1.62E-01 -1.62E-01 -1.61E-01 -1.59E-01 -1.17E-01 -1.07E-01
-1.02E-01
ene: -8.31E-02 -4.63E-02 1.22E-02 2.19E-02 5.44E-02 6.89E-02 9.49E-02
1.20E-01
ene: 1.38E-01 1.75E-01 2.17E-01 2.54E-01 2.64E-01 3.06E-01 3.58E-01
4.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1644
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2903E-01 -2.4817E-01 -2.2841E-01 -2.2036E-01 -2.0475E-01 -1.9734E-01
-1.9253E-01 -1.9084E-01 -1.8714E-01 -1.8413E-01 -1.8253E-01 -1.8078E-01
-1.7765E-01 -1.7280E-01 -1.7041E-01 -1.6866E-01 -1.6727E-01 -1.6189E-01
-1.6177E-01 -1.6071E-01 -1.5874E-01 -1.1675E-01 -1.0742E-01 -1.0233E-01
-8.3150E-02 -4.6261E-02 1.2233E-02 2.1887E-02 5.4435E-02 6.8922E-02
9.4889E-02 1.2027E-01 1.3784E-01 1.7465E-01 2.1651E-01 2.5433E-01
2.6376E-01 3.0644E-01 3.5750E-01 4.3454E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 1.29E-03 3.28E-03 4.88E-03 5.42E-03 2.37E-03 1.22E-02 1.23E-02
1.16E-02
res: 8.20E-03 1.69E-02 1.39E-02 2.78E-02 2.73E-02 3.53E-02 4.16E-02
4.75E-02
res: 3.85E-02 2.54E-02 2.63E-02 2.14E-02 1.37E-02 1.89E-02 3.22E-02
2.67E-02
res: 1.22E-02 1.50E-02 1.10E-02 1.09E-02 2.32E-02 3.03E-02 2.58E-02
2.77E-02
res: 2.84E-02 3.60E-02 3.93E-02 4.10E-02 5.08E-02 4.98E-02 4.64E-02
4.84E-02
ene: -3.23E-01 -2.54E-01 -2.28E-01 -2.21E-01 -2.01E-01 -1.99E-01 -1.93E-01
-1.89E-01
ene: -1.84E-01 -1.83E-01 -1.80E-01 -1.79E-01 -1.78E-01 -1.73E-01 -1.70E-01
-1.69E-01
ene: -1.67E-01 -1.63E-01 -1.63E-01 -1.60E-01 -1.55E-01 -1.31E-01 -1.13E-01
-1.00E-01
ene: -7.80E-02 -1.41E-02 -2.17E-03 -8.26E-04 3.24E-02 7.45E-02 9.38E-02
1.47E-01
ene: 1.64E-01 1.94E-01 2.12E-01 2.27E-01 2.98E-01 3.52E-01 3.78E-01
3.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1656
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2333E-01 -2.5431E-01 -2.2790E-01 -2.2110E-01 -2.0091E-01 -1.9897E-01
-1.9322E-01 -1.8899E-01 -1.8449E-01 -1.8294E-01 -1.7979E-01 -1.7875E-01
-1.7763E-01 -1.7295E-01 -1.7008E-01 -1.6898E-01 -1.6714E-01 -1.6335E-01
-1.6277E-01 -1.6018E-01 -1.5506E-01 -1.3106E-01 -1.1338E-01 -1.0048E-01
-7.8048E-02 -1.4119E-02 -2.1735E-03 -8.2621E-04 3.2436E-02 7.4500E-02
9.3769E-02 1.4719E-01 1.6423E-01 1.9425E-01 2.1208E-01 2.2689E-01
2.9825E-01 3.5192E-01 3.7811E-01 3.9071E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 1.56E-03 2.60E-03 5.26E-03 6.18E-03 6.21E-03 5.90E-03 8.58E-03
8.99E-03
res: 9.04E-03 2.28E-02 1.81E-02 2.43E-02 3.22E-02 3.77E-02 4.19E-02
4.80E-02
res: 3.97E-02 2.84E-02 1.52E-02 2.31E-02 1.75E-02 2.31E-02 2.39E-02
3.34E-02
res: 1.32E-02 1.24E-02 1.41E-02 1.57E-02 2.42E-02 3.17E-02 2.54E-02
3.21E-02
res: 3.35E-02 4.05E-02 4.51E-02 5.06E-02 4.57E-02 5.13E-02 5.13E-02
4.48E-02
ene: -3.13E-01 -2.66E-01 -2.28E-01 -2.23E-01 -2.01E-01 -1.95E-01 -1.92E-01
-1.90E-01
ene: -1.85E-01 -1.83E-01 -1.80E-01 -1.79E-01 -1.77E-01 -1.74E-01 -1.72E-01
-1.71E-01
ene: -1.67E-01 -1.65E-01 -1.63E-01 -1.59E-01 -1.52E-01 -1.47E-01 -1.08E-01
-9.13E-02
ene: -7.09E-02 -4.58E-02 -2.16E-02 2.44E-03 4.32E-02 8.38E-02 1.04E-01
1.44E-01
ene: 1.71E-01 2.06E-01 2.39E-01 2.65E-01 3.10E-01 3.36E-01 3.84E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1668
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1255E-01 -2.6571E-01 -2.2828E-01 -2.2327E-01 -2.0093E-01 -1.9509E-01
-1.9215E-01 -1.9015E-01 -1.8517E-01 -1.8318E-01 -1.7994E-01 -1.7934E-01
-1.7725E-01 -1.7438E-01 -1.7238E-01 -1.7073E-01 -1.6663E-01 -1.6456E-01
-1.6262E-01 -1.5912E-01 -1.5244E-01 -1.4687E-01 -1.0825E-01 -9.1300E-02
-7.0918E-02 -4.5783E-02 -2.1644E-02 2.4426E-03 4.3216E-02 8.3766E-02
1.0386E-01 1.4358E-01 1.7138E-01 2.0590E-01 2.3928E-01 2.6514E-01
3.0983E-01 3.3645E-01 3.8426E-01 4.0065E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 1.77E-03 2.17E-03 6.41E-03 7.22E-03 6.93E-03 7.31E-03 2.02E-03
2.03E-03
res: 1.90E-02 2.29E-02 2.11E-02 2.26E-02 3.02E-02 3.59E-02 4.63E-02
4.87E-02
res: 3.37E-02 2.77E-02 2.75E-02 2.82E-02 2.07E-02 3.04E-02 2.22E-02
2.12E-02
res: 1.33E-02 1.50E-02 1.60E-02 1.88E-02 2.82E-02 2.92E-02 3.79E-02
3.30E-02
res: 3.25E-02 3.76E-02 4.62E-02 4.96E-02 5.01E-02 5.37E-02 5.28E-02
4.42E-02
ene: -2.98E-01 -2.81E-01 -2.27E-01 -2.25E-01 -2.00E-01 -1.97E-01 -1.90E-01
-1.88E-01
ene: -1.86E-01 -1.84E-01 -1.80E-01 -1.80E-01 -1.77E-01 -1.74E-01 -1.73E-01
-1.71E-01
ene: -1.68E-01 -1.66E-01 -1.58E-01 -1.55E-01 -1.53E-01 -1.52E-01 -9.72E-02
-8.28E-02
ene: -7.00E-02 -6.29E-02 -3.42E-02 -2.17E-02 7.57E-02 9.76E-02 1.09E-01
1.32E-01
ene: 1.69E-01 2.02E-01 2.79E-01 3.07E-01 3.33E-01 3.38E-01 3.60E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1680
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9768E-01 -2.8106E-01 -2.2694E-01 -2.2534E-01 -1.9997E-01 -1.9674E-01
-1.8962E-01 -1.8799E-01 -1.8649E-01 -1.8393E-01 -1.8049E-01 -1.7980E-01
-1.7727E-01 -1.7361E-01 -1.7263E-01 -1.7116E-01 -1.6794E-01 -1.6605E-01
-1.5795E-01 -1.5515E-01 -1.5342E-01 -1.5150E-01 -9.7186E-02 -8.2846E-02
-7.0002E-02 -6.2864E-02 -3.4201E-02 -2.1683E-02 7.5744E-02 9.7614E-02
1.0907E-01 1.3185E-01 1.6874E-01 2.0177E-01 2.7932E-01 3.0675E-01
3.3272E-01 3.3763E-01 3.5973E-01 4.1247E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 1.44E-03 2.31E-03 5.61E-03 8.49E-03 7.87E-03 5.16E-03 1.37E-02
5.90E-03
res: 2.46E-02 9.74E-03 2.23E-02 1.60E-02 1.51E-02 2.45E-02 3.18E-02
3.26E-02
res: 3.58E-02 4.05E-02 2.07E-02 1.39E-02 8.39E-03 6.15E-03 8.01E-03
8.49E-03
res: 8.68E-03 5.59E-03 1.07E-02 7.16E-03 2.32E-02 2.19E-02 2.65E-02
2.68E-02
res: 3.52E-02 3.18E-02 3.07E-02 3.30E-02 3.68E-02 4.23E-02 4.20E-02
3.14E-02
ene: -2.88E-01 -2.47E-01 -2.35E-01 -2.28E-01 -2.03E-01 -1.97E-01 -1.95E-01
-1.93E-01
ene: -1.86E-01 -1.85E-01 -1.81E-01 -1.79E-01 -1.79E-01 -1.77E-01 -1.71E-01
-1.69E-01
ene: -1.65E-01 -1.63E-01 -1.59E-01 -1.58E-01 -1.57E-01 -1.48E-01 -8.83E-02
-6.87E-02
ene: -5.42E-02 -3.38E-02 -2.31E-02 -1.10E-02 3.19E-02 4.24E-02 1.02E-01
1.30E-01
ene: 1.41E-01 1.54E-01 1.84E-01 1.99E-01 2.07E-01 2.43E-01 3.91E-01
4.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1692
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8827E-01 -2.4663E-01 -2.3508E-01 -2.2827E-01 -2.0282E-01 -1.9662E-01
-1.9531E-01 -1.9349E-01 -1.8631E-01 -1.8458E-01 -1.8137E-01 -1.7940E-01
-1.7912E-01 -1.7736E-01 -1.7054E-01 -1.6867E-01 -1.6472E-01 -1.6275E-01
-1.5850E-01 -1.5777E-01 -1.5731E-01 -1.4756E-01 -8.8297E-02 -6.8694E-02
-5.4164E-02 -3.3802E-02 -2.3105E-02 -1.1049E-02 3.1923E-02 4.2351E-02
1.0248E-01 1.2952E-01 1.4132E-01 1.5446E-01 1.8365E-01 1.9910E-01
2.0729E-01 2.4300E-01 3.9141E-01 4.4528E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 1.39E-03 2.59E-03 5.34E-03 7.85E-03 6.22E-03 7.77E-03 8.44E-03
5.49E-03
res: 1.88E-02 2.16E-02 1.53E-02 6.43E-03 2.31E-02 2.43E-02 3.46E-02
4.40E-02
res: 3.97E-02 4.21E-02 1.92E-02 1.44E-02 1.11E-02 1.07E-02 1.26E-02
8.52E-03
res: 1.10E-02 1.18E-02 9.11E-03 8.52E-03 2.42E-02 1.60E-02 3.32E-02
3.21E-02
res: 2.78E-02 2.42E-02 3.40E-02 4.44E-02 4.21E-02 5.08E-02 3.97E-02
3.38E-02
ene: -2.84E-01 -2.44E-01 -2.39E-01 -2.30E-01 -2.00E-01 -1.99E-01 -1.95E-01
-1.92E-01
ene: -1.84E-01 -1.83E-01 -1.81E-01 -1.80E-01 -1.76E-01 -1.73E-01 -1.71E-01
-1.70E-01
ene: -1.66E-01 -1.65E-01 -1.57E-01 -1.57E-01 -1.56E-01 -1.44E-01 -1.05E-01
-8.14E-02
ene: -6.15E-02 -3.63E-02 -2.51E-02 8.00E-04 3.58E-02 5.18E-02 8.21E-02
1.15E-01
ene: 1.40E-01 1.54E-01 1.97E-01 2.39E-01 2.43E-01 2.91E-01 4.09E-01
4.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1704
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8359E-01 -2.4438E-01 -2.3923E-01 -2.2959E-01 -1.9994E-01 -1.9928E-01
-1.9531E-01 -1.9191E-01 -1.8364E-01 -1.8289E-01 -1.8115E-01 -1.8015E-01
-1.7620E-01 -1.7272E-01 -1.7144E-01 -1.6984E-01 -1.6617E-01 -1.6458E-01
-1.5741E-01 -1.5693E-01 -1.5561E-01 -1.4431E-01 -1.0521E-01 -8.1381E-02
-6.1512E-02 -3.6340E-02 -2.5100E-02 7.9970E-04 3.5831E-02 5.1831E-02
8.2113E-02 1.1536E-01 1.3971E-01 1.5409E-01 1.9683E-01 2.3887E-01
2.4332E-01 2.9126E-01 4.0868E-01 4.3358E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 2.13E-03 3.29E-03 4.25E-03 6.90E-03 5.46E-03 8.53E-03 7.30E-03
7.25E-03
res: 1.51E-02 1.63E-02 9.65E-03 1.63E-02 2.34E-02 3.35E-02 4.39E-02
4.68E-02
res: 3.54E-02 1.96E-02 2.64E-02 2.07E-02 1.96E-02 1.97E-02 2.57E-02
2.02E-02
res: 1.37E-02 1.07E-02 1.91E-02 1.35E-02 1.90E-02 3.05E-02 1.68E-02
2.38E-02
res: 3.31E-02 3.85E-02 4.64E-02 5.23E-02 4.99E-02 5.10E-02 5.26E-02
3.93E-02
ene: -2.75E-01 -2.45E-01 -2.41E-01 -2.31E-01 -1.99E-01 -1.96E-01 -1.91E-01
-1.88E-01
ene: -1.85E-01 -1.83E-01 -1.82E-01 -1.79E-01 -1.75E-01 -1.73E-01 -1.70E-01
-1.68E-01
ene: -1.67E-01 -1.63E-01 -1.58E-01 -1.54E-01 -1.54E-01 -1.38E-01 -1.28E-01
-9.38E-02
ene: -6.57E-02 -3.41E-02 -2.31E-02 -9.75E-03 4.08E-02 5.76E-02 6.20E-02
9.89E-02
ene: 1.47E-01 1.89E-01 2.38E-01 2.87E-01 2.91E-01 3.51E-01 3.75E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1716
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7505E-01 -2.4542E-01 -2.4060E-01 -2.3144E-01 -1.9945E-01 -1.9599E-01
-1.9088E-01 -1.8823E-01 -1.8518E-01 -1.8332E-01 -1.8245E-01 -1.7933E-01
-1.7523E-01 -1.7292E-01 -1.6997E-01 -1.6786E-01 -1.6693E-01 -1.6318E-01
-1.5760E-01 -1.5443E-01 -1.5351E-01 -1.3826E-01 -1.2823E-01 -9.3751E-02
-6.5658E-02 -3.4074E-02 -2.3075E-02 -9.7548E-03 4.0816E-02 5.7578E-02
6.1986E-02 9.8867E-02 1.4708E-01 1.8919E-01 2.3768E-01 2.8712E-01
2.9147E-01 3.5072E-01 3.7486E-01 4.0533E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 2.66E-03 3.39E-03 4.23E-03 5.54E-03 6.05E-03 7.63E-03 8.63E-03
3.56E-03
res: 1.49E-02 8.93E-03 1.28E-02 1.46E-02 3.32E-02 4.23E-02 4.33E-02
4.45E-02
res: 2.64E-02 2.28E-02 1.89E-02 2.48E-02 2.18E-02 2.22E-02 2.76E-02
1.94E-02
res: 1.45E-02 1.26E-02 2.07E-02 2.08E-02 2.53E-02 2.80E-02 2.01E-02
2.32E-02
res: 3.79E-02 5.39E-02 5.23E-02 4.84E-02 5.02E-02 4.81E-02 5.52E-02
4.54E-02
ene: -2.65E-01 -2.54E-01 -2.37E-01 -2.35E-01 -1.98E-01 -1.92E-01 -1.91E-01
-1.88E-01
ene: -1.87E-01 -1.85E-01 -1.84E-01 -1.83E-01 -1.76E-01 -1.74E-01 -1.73E-01
-1.71E-01
ene: -1.63E-01 -1.59E-01 -1.57E-01 -1.54E-01 -1.51E-01 -1.44E-01 -1.29E-01
-1.14E-01
ene: -5.49E-02 -3.91E-02 -2.17E-02 -1.83E-02 4.28E-02 4.60E-02 6.14E-02
7.90E-02
ene: 1.89E-01 2.38E-01 2.41E-01 2.97E-01 3.25E-01 3.51E-01 3.78E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1728
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6458E-01 -2.5434E-01 -2.3749E-01 -2.3486E-01 -1.9757E-01 -1.9218E-01
-1.9135E-01 -1.8796E-01 -1.8656E-01 -1.8543E-01 -1.8350E-01 -1.8298E-01
-1.7631E-01 -1.7411E-01 -1.7300E-01 -1.7128E-01 -1.6264E-01 -1.5935E-01
-1.5652E-01 -1.5414E-01 -1.5102E-01 -1.4367E-01 -1.2880E-01 -1.1384E-01
-5.4931E-02 -3.9116E-02 -2.1652E-02 -1.8314E-02 4.2790E-02 4.5989E-02
6.1398E-02 7.9049E-02 1.8866E-01 2.3836E-01 2.4148E-01 2.9681E-01
3.2503E-01 3.5143E-01 3.7812E-01 4.0102E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 5.47E-04 1.49E-03 2.45E-03 5.80E-03 9.30E-03 5.48E-03 8.97E-03
1.55E-02
res: 1.57E-02 2.80E-02 3.40E-02 3.67E-02 4.97E-02 4.26E-02 4.16E-02
4.32E-02
res: 2.44E-02 2.20E-02 2.76E-02 1.80E-02 2.11E-02 2.90E-02 2.08E-02
2.19E-02
res: 1.72E-02 2.37E-02 4.31E-02 4.28E-02 4.90E-02 4.42E-02 5.15E-02
5.21E-02
res: 4.01E-02 5.18E-02 5.42E-02 4.58E-02 5.23E-02 5.08E-02 5.40E-02
4.52E-02
ene: -3.68E-01 -2.84E-01 -2.34E-01 -2.09E-01 -2.00E-01 -1.93E-01 -1.91E-01
-1.90E-01
ene: -1.87E-01 -1.84E-01 -1.84E-01 -1.81E-01 -1.79E-01 -1.74E-01 -1.71E-01
-1.69E-01
ene: -1.67E-01 -1.62E-01 -1.61E-01 -1.59E-01 -1.58E-01 -1.54E-01 -1.46E-01
-8.89E-02
ene: -6.35E-02 -4.00E-02 1.71E-03 5.47E-02 8.46E-02 1.30E-01 1.59E-01
2.19E-01
ene: 2.46E-01 2.51E-01 2.82E-01 2.88E-01 3.44E-01 3.58E-01 3.73E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1740
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.6848E-01 -2.8350E-01 -2.3388E-01 -2.0851E-01 -2.0038E-01 -1.9327E-01
-1.9076E-01 -1.8972E-01 -1.8692E-01 -1.8419E-01 -1.8369E-01 -1.8145E-01
-1.7859E-01 -1.7434E-01 -1.7105E-01 -1.6885E-01 -1.6677E-01 -1.6241E-01
-1.6131E-01 -1.5922E-01 -1.5817E-01 -1.5361E-01 -1.4632E-01 -8.8945E-02
-6.3456E-02 -4.0032E-02 1.7110E-03 5.4671E-02 8.4608E-02 1.2953E-01
1.5905E-01 2.1943E-01 2.4601E-01 2.5106E-01 2.8166E-01 2.8804E-01
3.4380E-01 3.5822E-01 3.7296E-01 3.9877E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 6.00E-04 1.36E-03 1.88E-03 7.30E-03 6.07E-03 6.59E-03 1.74E-02
1.02E-02
res: 1.45E-02 3.37E-02 3.52E-02 3.93E-02 4.12E-02 4.38E-02 4.25E-02
4.28E-02
res: 4.25E-02 1.65E-02 2.56E-02 1.42E-02 3.52E-02 3.16E-02 1.12E-02
1.94E-02
res: 2.59E-02 3.11E-02 4.62E-02 3.77E-02 3.08E-02 4.75E-02 5.02E-02
4.87E-02
res: 4.23E-02 3.72E-02 5.60E-02 5.13E-02 4.95E-02 4.85E-02 5.29E-02
4.66E-02
ene: -3.62E-01 -2.86E-01 -2.37E-01 -2.18E-01 -1.97E-01 -1.96E-01 -1.92E-01
-1.89E-01
ene: -1.86E-01 -1.85E-01 -1.83E-01 -1.80E-01 -1.77E-01 -1.76E-01 -1.71E-01
-1.70E-01
ene: -1.69E-01 -1.63E-01 -1.62E-01 -1.60E-01 -1.57E-01 -1.54E-01 -1.52E-01
-8.77E-02
ene: -7.12E-02 -2.86E-02 2.09E-02 5.56E-02 8.01E-02 1.58E-01 1.70E-01
2.16E-01
ene: 2.37E-01 2.52E-01 2.76E-01 2.84E-01 3.19E-01 3.50E-01 3.57E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1752
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.6233E-01 -2.8602E-01 -2.3690E-01 -2.1828E-01 -1.9694E-01 -1.9604E-01
-1.9167E-01 -1.8881E-01 -1.8553E-01 -1.8475E-01 -1.8303E-01 -1.7986E-01
-1.7650E-01 -1.7563E-01 -1.7136E-01 -1.6956E-01 -1.6861E-01 -1.6291E-01
-1.6153E-01 -1.5980E-01 -1.5711E-01 -1.5439E-01 -1.5229E-01 -8.7677E-02
-7.1235E-02 -2.8642E-02 2.0852E-02 5.5571E-02 8.0053E-02 1.5811E-01
1.7007E-01 2.1556E-01 2.3726E-01 2.5183E-01 2.7593E-01 2.8411E-01
3.1945E-01 3.4996E-01 3.5724E-01 4.0173E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 7.42E-04 1.30E-03 2.19E-03 6.00E-03 6.30E-03 1.32E-02 1.13E-02
1.67E-02
res: 1.91E-02 3.07E-02 4.01E-02 4.11E-02 4.58E-02 4.46E-02 4.09E-02
4.44E-02
res: 4.39E-02 3.61E-02 2.26E-02 2.89E-02 3.72E-02 1.76E-02 1.14E-02
2.82E-02
res: 1.52E-02 2.47E-02 4.10E-02 3.69E-02 4.42E-02 4.45E-02 4.71E-02
3.49E-02
res: 4.03E-02 4.66E-02 4.85E-02 4.97E-02 5.19E-02 4.76E-02 4.90E-02
4.42E-02
ene: -3.50E-01 -2.96E-01 -2.40E-01 -2.27E-01 -2.00E-01 -1.96E-01 -1.93E-01
-1.87E-01
ene: -1.86E-01 -1.85E-01 -1.83E-01 -1.80E-01 -1.77E-01 -1.76E-01 -1.72E-01
-1.70E-01
ene: -1.66E-01 -1.65E-01 -1.61E-01 -1.59E-01 -1.57E-01 -1.54E-01 -1.50E-01
-1.11E-01
ene: -6.86E-02 -5.75E-03 2.34E-02 7.60E-02 1.13E-01 1.47E-01 2.01E-01
2.12E-01
ene: 2.40E-01 2.47E-01 2.64E-01 2.71E-01 2.94E-01 3.28E-01 3.49E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1764
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5036E-01 -2.9569E-01 -2.3952E-01 -2.2729E-01 -1.9963E-01 -1.9578E-01
-1.9287E-01 -1.8689E-01 -1.8605E-01 -1.8476E-01 -1.8312E-01 -1.8038E-01
-1.7723E-01 -1.7556E-01 -1.7161E-01 -1.7047E-01 -1.6572E-01 -1.6488E-01
-1.6092E-01 -1.5888E-01 -1.5671E-01 -1.5438E-01 -1.5029E-01 -1.1055E-01
-6.8565E-02 -5.7549E-03 2.3363E-02 7.5955E-02 1.1301E-01 1.4723E-01
2.0089E-01 2.1167E-01 2.4039E-01 2.4730E-01 2.6364E-01 2.7104E-01
2.9413E-01 3.2839E-01 3.4897E-01 3.9793E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 6.87E-04 8.07E-04 3.20E-03 4.41E-03 8.35E-03 1.04E-02 1.84E-02
1.97E-02
res: 2.58E-02 2.66E-02 3.89E-02 4.18E-02 4.30E-02 4.09E-02 4.38E-02
4.47E-02
res: 4.31E-02 4.15E-02 2.35E-02 2.31E-02 2.21E-02 2.39E-02 1.42E-02
2.09E-02
res: 2.06E-02 2.92E-02 2.15E-02 2.27E-02 4.61E-02 3.89E-02 4.58E-02
4.25E-02
res: 4.69E-02 4.65E-02 4.78E-02 5.04E-02 5.06E-02 5.22E-02 5.24E-02
5.04E-02
ene: -3.33E-01 -3.14E-01 -2.38E-01 -2.33E-01 -2.00E-01 -1.97E-01 -1.91E-01
-1.89E-01
ene: -1.87E-01 -1.84E-01 -1.82E-01 -1.80E-01 -1.78E-01 -1.78E-01 -1.72E-01
-1.69E-01
ene: -1.66E-01 -1.64E-01 -1.60E-01 -1.59E-01 -1.55E-01 -1.55E-01 -1.45E-01
-1.32E-01
ene: -5.40E-02 -3.25E-02 7.90E-02 9.77E-02 1.24E-01 1.28E-01 1.98E-01
2.14E-01
ene: 2.34E-01 2.42E-01 2.53E-01 2.65E-01 2.94E-01 3.07E-01 3.44E-01
3.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1776
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3346E-01 -3.1369E-01 -2.3762E-01 -2.3288E-01 -1.9979E-01 -1.9730E-01
-1.9089E-01 -1.8879E-01 -1.8673E-01 -1.8444E-01 -1.8164E-01 -1.8041E-01
-1.7814E-01 -1.7769E-01 -1.7189E-01 -1.6944E-01 -1.6597E-01 -1.6418E-01
-1.6009E-01 -1.5917E-01 -1.5492E-01 -1.5458E-01 -1.4454E-01 -1.3176E-01
-5.3976E-02 -3.2529E-02 7.8997E-02 9.7692E-02 1.2389E-01 1.2768E-01
1.9760E-01 2.1363E-01 2.3395E-01 2.4199E-01 2.5336E-01 2.6545E-01
2.9406E-01 3.0742E-01 3.4437E-01 3.7416E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 7.81E-04 1.86E-03 3.59E-03 6.73E-03 8.80E-03 5.87E-03 5.83E-03
1.05E-02
res: 1.90E-02 2.42E-02 3.03E-02 2.86E-02 3.27E-02 4.31E-02 4.74E-02
4.61E-02
res: 3.93E-02 3.05E-02 3.64E-02 2.88E-02 1.61E-02 2.36E-02 3.71E-02
1.22E-02
res: 1.47E-02 2.27E-02 2.45E-02 6.47E-03 2.89E-02 4.67E-02 3.12E-02
3.28E-02
res: 4.89E-02 4.41E-02 5.24E-02 3.24E-02 5.40E-02 5.09E-02 4.95E-02
4.20E-02
ene: -3.53E-01 -2.73E-01 -2.30E-01 -2.12E-01 -2.01E-01 -1.96E-01 -1.92E-01
-1.89E-01
ene: -1.87E-01 -1.86E-01 -1.82E-01 -1.77E-01 -1.77E-01 -1.72E-01 -1.71E-01
-1.70E-01
ene: -1.68E-01 -1.66E-01 -1.64E-01 -1.60E-01 -1.58E-01 -1.48E-01 -1.28E-01
-7.95E-02
ene: -5.49E-02 -3.58E-02 -1.87E-02 1.96E-02 6.98E-02 1.02E-01 1.43E-01
1.60E-01
ene: 2.01E-01 2.37E-01 2.57E-01 2.81E-01 3.30E-01 3.37E-01 3.52E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1788
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5338E-01 -2.7322E-01 -2.3023E-01 -2.1240E-01 -2.0140E-01 -1.9647E-01
-1.9199E-01 -1.8948E-01 -1.8719E-01 -1.8594E-01 -1.8189E-01 -1.7725E-01
-1.7702E-01 -1.7236E-01 -1.7105E-01 -1.6975E-01 -1.6769E-01 -1.6583E-01
-1.6382E-01 -1.6021E-01 -1.5778E-01 -1.4813E-01 -1.2756E-01 -7.9522E-02
-5.4894E-02 -3.5763E-02 -1.8742E-02 1.9596E-02 6.9789E-02 1.0180E-01
1.4291E-01 1.6036E-01 2.0064E-01 2.3684E-01 2.5681E-01 2.8149E-01
3.2959E-01 3.3699E-01 3.5168E-01 4.2216E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 1.04E-03 1.77E-03 2.85E-03 7.88E-03 6.56E-03 8.21E-03 7.17E-03
1.93E-02
res: 1.06E-02 1.90E-02 2.49E-02 3.73E-02 3.88E-02 4.12E-02 4.80E-02
4.37E-02
res: 3.71E-02 2.81E-02 3.47E-02 2.52E-02 1.46E-02 2.91E-02 2.66E-02
2.68E-02
res: 1.53E-02 1.57E-02 2.74E-02 1.47E-02 3.16E-02 3.99E-02 2.80E-02
4.86E-02
res: 4.18E-02 4.47E-02 5.32E-02 4.85E-02 5.30E-02 5.16E-02 5.03E-02
4.43E-02
ene: -3.47E-01 -2.76E-01 -2.31E-01 -2.19E-01 -1.98E-01 -1.97E-01 -1.92E-01
-1.90E-01
ene: -1.86E-01 -1.84E-01 -1.82E-01 -1.79E-01 -1.76E-01 -1.75E-01 -1.71E-01
-1.70E-01
ene: -1.68E-01 -1.67E-01 -1.64E-01 -1.62E-01 -1.56E-01 -1.47E-01 -1.45E-01
-7.51E-02
ene: -6.19E-02 -1.93E-02 -1.40E-02 3.12E-02 8.00E-02 8.61E-02 1.36E-01
1.83E-01
ene: 2.01E-01 2.30E-01 2.77E-01 3.01E-01 3.12E-01 3.41E-01 3.67E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1800
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4741E-01 -2.7590E-01 -2.3147E-01 -2.1883E-01 -1.9810E-01 -1.9743E-01
-1.9170E-01 -1.8987E-01 -1.8602E-01 -1.8423E-01 -1.8207E-01 -1.7909E-01
-1.7608E-01 -1.7496E-01 -1.7107E-01 -1.7039E-01 -1.6780E-01 -1.6653E-01
-1.6379E-01 -1.6160E-01 -1.5572E-01 -1.4748E-01 -1.4482E-01 -7.5093E-02
-6.1911E-02 -1.9295E-02 -1.4034E-02 3.1160E-02 7.9984E-02 8.6065E-02
1.3566E-01 1.8279E-01 2.0109E-01 2.2997E-01 2.7693E-01 3.0060E-01
3.1155E-01 3.4097E-01 3.6683E-01 3.9492E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 1.15E-03 1.60E-03 2.42E-03 6.88E-03 6.54E-03 1.14E-02 1.19E-02
1.40E-02
res: 1.00E-02 2.59E-02 2.57E-02 3.43E-02 4.28E-02 4.02E-02 4.90E-02
4.46E-02
res: 3.98E-02 2.37E-02 3.48E-02 2.46E-02 8.06E-03 3.36E-02 2.17E-02
3.04E-02
res: 1.19E-02 1.83E-02 2.16E-02 2.01E-02 3.10E-02 4.66E-02 4.28E-02
3.37E-02
res: 4.54E-02 4.99E-02 4.65E-02 4.85E-02 5.17E-02 5.45E-02 5.12E-02
4.30E-02
ene: -3.36E-01 -2.85E-01 -2.33E-01 -2.25E-01 -1.99E-01 -1.95E-01 -1.93E-01
-1.89E-01
ene: -1.86E-01 -1.83E-01 -1.81E-01 -1.79E-01 -1.78E-01 -1.75E-01 -1.72E-01
-1.69E-01
ene: -1.68E-01 -1.64E-01 -1.64E-01 -1.61E-01 -1.53E-01 -1.53E-01 -1.45E-01
-1.01E-01
ene: -5.68E-02 -8.05E-03 1.20E-02 3.38E-02 6.31E-02 1.23E-01 1.35E-01
1.72E-01
ene: 2.14E-01 2.48E-01 2.72E-01 3.00E-01 3.10E-01 3.47E-01 3.58E-01
3.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1812
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3587E-01 -2.8490E-01 -2.3271E-01 -2.2518E-01 -1.9936E-01 -1.9472E-01
-1.9304E-01 -1.8867E-01 -1.8613E-01 -1.8345E-01 -1.8096E-01 -1.7916E-01
-1.7778E-01 -1.7489E-01 -1.7167E-01 -1.6946E-01 -1.6801E-01 -1.6426E-01
-1.6355E-01 -1.6118E-01 -1.5346E-01 -1.5284E-01 -1.4473E-01 -1.0058E-01
-5.6765E-02 -8.0502E-03 1.1992E-02 3.3843E-02 6.3061E-02 1.2305E-01
1.3494E-01 1.7211E-01 2.1404E-01 2.4809E-01 2.7225E-01 3.0022E-01
3.0994E-01 3.4712E-01 3.5838E-01 3.8427E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 9.99E-04 1.28E-03 3.53E-03 5.01E-03 8.52E-03 1.19E-02 8.76E-03
1.02E-02
res: 1.98E-02 2.79E-02 2.73E-02 3.22E-02 4.10E-02 4.20E-02 4.61E-02
4.46E-02
res: 3.45E-02 3.59E-02 3.85E-02 3.01E-02 1.07E-02 1.46E-02 1.74E-02
2.83E-02
res: 1.29E-02 1.50E-02 1.87E-02 2.00E-02 3.48E-02 3.44E-02 4.56E-02
3.68E-02
res: 4.87E-02 4.66E-02 4.63E-02 4.84E-02 5.16E-02 5.52E-02 5.18E-02
5.38E-02
ene: -3.20E-01 -3.01E-01 -2.32E-01 -2.29E-01 -1.99E-01 -1.97E-01 -1.91E-01
-1.88E-01
ene: -1.86E-01 -1.84E-01 -1.82E-01 -1.80E-01 -1.77E-01 -1.75E-01 -1.74E-01
-1.73E-01
ene: -1.67E-01 -1.66E-01 -1.62E-01 -1.60E-01 -1.54E-01 -1.52E-01 -1.39E-01
-1.24E-01
ene: -4.19E-02 -2.17E-02 1.89E-02 4.09E-02 8.71E-02 1.27E-01 1.45E-01
1.66E-01
ene: 2.14E-01 2.36E-01 2.61E-01 2.92E-01 3.18E-01 3.38E-01 3.78E-01
3.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1824
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1974E-01 -3.0125E-01 -2.3189E-01 -2.2933E-01 -1.9879E-01 -1.9679E-01
-1.9095E-01 -1.8848E-01 -1.8575E-01 -1.8415E-01 -1.8207E-01 -1.8039E-01
-1.7657E-01 -1.7545E-01 -1.7378E-01 -1.7258E-01 -1.6732E-01 -1.6550E-01
-1.6185E-01 -1.5979E-01 -1.5381E-01 -1.5203E-01 -1.3854E-01 -1.2405E-01
-4.1861E-02 -2.1737E-02 1.8916E-02 4.0894E-02 8.7128E-02 1.2736E-01
1.4517E-01 1.6556E-01 2.1421E-01 2.3578E-01 2.6096E-01 2.9204E-01
3.1811E-01 3.3763E-01 3.7824E-01 3.8220E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 1.09E-03 2.52E-03 5.69E-03 6.51E-03 3.96E-03 1.30E-02 9.58E-03
8.38E-03
res: 1.12E-02 2.18E-02 1.98E-02 1.76E-02 2.82E-02 3.17E-02 4.16E-02
4.74E-02
res: 4.33E-02 3.31E-02 3.01E-02 3.29E-02 1.37E-02 1.87E-02 2.83E-02
1.32E-02
res: 1.25E-02 8.72E-03 7.89E-03 6.27E-03 2.37E-02 2.99E-02 2.18E-02
2.72E-02
res: 3.41E-02 3.57E-02 4.21E-02 3.33E-02 4.90E-02 4.99E-02 4.75E-02
4.22E-02
ene: -3.24E-01 -2.56E-01 -2.28E-01 -2.22E-01 -2.04E-01 -1.95E-01 -1.92E-01
-1.90E-01
ene: -1.87E-01 -1.85E-01 -1.81E-01 -1.81E-01 -1.78E-01 -1.73E-01 -1.70E-01
-1.69E-01
ene: -1.67E-01 -1.63E-01 -1.62E-01 -1.61E-01 -1.58E-01 -1.38E-01 -1.03E-01
-9.89E-02
ene: -5.97E-02 -2.99E-02 -1.06E-02 1.92E-03 4.21E-02 6.94E-02 1.25E-01
1.28E-01
ene: 1.65E-01 1.78E-01 2.05E-01 2.28E-01 2.96E-01 3.09E-01 3.41E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1836
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2428E-01 -2.5588E-01 -2.2834E-01 -2.2187E-01 -2.0362E-01 -1.9528E-01
-1.9234E-01 -1.8964E-01 -1.8728E-01 -1.8484E-01 -1.8099E-01 -1.8088E-01
-1.7784E-01 -1.7330E-01 -1.7013E-01 -1.6900E-01 -1.6686E-01 -1.6295E-01
-1.6174E-01 -1.6093E-01 -1.5831E-01 -1.3791E-01 -1.0266E-01 -9.8909E-02
-5.9692E-02 -2.9893E-02 -1.0561E-02 1.9200E-03 4.2096E-02 6.9351E-02
1.2463E-01 1.2850E-01 1.6483E-01 1.7821E-01 2.0476E-01 2.2772E-01
2.9594E-01 3.0873E-01 3.4142E-01 4.1673E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 1.32E-03 2.67E-03 4.41E-03 6.66E-03 6.26E-03 9.02E-03 8.88E-03
1.13E-02
res: 1.12E-02 2.25E-02 2.20E-02 1.39E-02 2.72E-02 3.77E-02 4.66E-02
4.68E-02
res: 4.19E-02 3.17E-02 1.97E-02 2.18E-02 3.39E-02 1.32E-02 2.79E-02
1.49E-02
res: 1.72E-02 1.23E-02 8.73E-03 1.16E-02 3.14E-02 2.47E-02 2.14E-02
3.46E-02
res: 3.15E-02 3.94E-02 4.65E-02 4.69E-02 4.70E-02 5.01E-02 4.75E-02
4.42E-02
ene: -3.19E-01 -2.59E-01 -2.29E-01 -2.23E-01 -2.01E-01 -1.97E-01 -1.93E-01
-1.87E-01
ene: -1.86E-01 -1.84E-01 -1.81E-01 -1.80E-01 -1.77E-01 -1.74E-01 -1.70E-01
-1.69E-01
ene: -1.68E-01 -1.64E-01 -1.63E-01 -1.61E-01 -1.55E-01 -1.36E-01 -1.28E-01
-9.74E-02
ene: -5.05E-02 -3.25E-02 -1.11E-02 1.16E-03 4.65E-02 7.69E-02 1.09E-01
1.31E-01
ene: 1.55E-01 2.08E-01 2.37E-01 2.56E-01 2.67E-01 3.21E-01 3.69E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1848
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1878E-01 -2.5888E-01 -2.2854E-01 -2.2297E-01 -2.0147E-01 -1.9740E-01
-1.9278E-01 -1.8670E-01 -1.8553E-01 -1.8387E-01 -1.8139E-01 -1.8008E-01
-1.7698E-01 -1.7427E-01 -1.6997E-01 -1.6935E-01 -1.6790E-01 -1.6375E-01
-1.6311E-01 -1.6074E-01 -1.5488E-01 -1.3621E-01 -1.2769E-01 -9.7441E-02
-5.0461E-02 -3.2484E-02 -1.1107E-02 1.1597E-03 4.6511E-02 7.6913E-02
1.0931E-01 1.3057E-01 1.5499E-01 2.0806E-01 2.3724E-01 2.5644E-01
2.6693E-01 3.2084E-01 3.6934E-01 4.0502E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 1.62E-03 2.54E-03 3.91E-03 6.94E-03 5.97E-03 8.42E-03 6.04E-03
1.21E-02
res: 1.09E-02 2.34E-02 1.29E-02 2.75E-02 3.04E-02 4.43E-02 4.22E-02
4.76E-02
res: 4.03E-02 2.73E-02 2.19E-02 2.43E-02 3.24E-02 1.24E-02 2.13E-02
2.05E-02
res: 1.16E-02 1.85E-02 1.20E-02 1.94E-02 3.34E-02 3.42E-02 2.12E-02
3.48E-02
res: 2.96E-02 4.04E-02 4.91E-02 4.85E-02 4.94E-02 4.95E-02 5.29E-02
5.18E-02
ene: -3.08E-01 -2.67E-01 -2.28E-01 -2.25E-01 -2.01E-01 -1.96E-01 -1.92E-01
-1.88E-01
ene: -1.86E-01 -1.83E-01 -1.81E-01 -1.79E-01 -1.78E-01 -1.76E-01 -1.71E-01
-1.70E-01
ene: -1.67E-01 -1.65E-01 -1.64E-01 -1.60E-01 -1.52E-01 -1.46E-01 -1.31E-01
-9.10E-02
ene: -7.15E-02 -3.68E-02 -1.50E-02 1.80E-02 5.07E-02 7.29E-02 1.06E-01
1.47E-01
ene: 1.66E-01 2.25E-01 2.51E-01 2.76E-01 2.93E-01 3.26E-01 3.54E-01
3.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1860
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0831E-01 -2.6654E-01 -2.2820E-01 -2.2508E-01 -2.0058E-01 -1.9585E-01
-1.9169E-01 -1.8837E-01 -1.8552E-01 -1.8300E-01 -1.8114E-01 -1.7907E-01
-1.7797E-01 -1.7553E-01 -1.7102E-01 -1.7018E-01 -1.6656E-01 -1.6455E-01
-1.6379E-01 -1.5969E-01 -1.5217E-01 -1.4603E-01 -1.3117E-01 -9.1002E-02
-7.1520E-02 -3.6766E-02 -1.5023E-02 1.7979E-02 5.0700E-02 7.2916E-02
1.0556E-01 1.4722E-01 1.6574E-01 2.2475E-01 2.5075E-01 2.7631E-01
2.9345E-01 3.2629E-01 3.5372E-01 3.6098E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 1.87E-03 2.17E-03 4.64E-03 6.21E-03 5.88E-03 7.18E-03 5.45E-03
8.28E-03
res: 1.46E-02 1.91E-02 2.21E-02 3.10E-02 3.15E-02 3.80E-02 4.82E-02
4.96E-02
res: 3.72E-02 3.16E-02 1.86E-02 2.37E-02 1.83E-02 1.42E-02 1.93E-02
2.43E-02
res: 1.37E-02 1.55E-02 1.58E-02 2.17E-02 3.40E-02 3.60E-02 2.74E-02
3.15E-02
res: 3.55E-02 4.10E-02 4.59E-02 4.66E-02 5.09E-02 4.91E-02 4.33E-02
4.99E-02
ene: -2.94E-01 -2.79E-01 -2.28E-01 -2.27E-01 -2.00E-01 -1.97E-01 -1.90E-01
-1.87E-01
ene: -1.86E-01 -1.85E-01 -1.81E-01 -1.80E-01 -1.77E-01 -1.73E-01 -1.73E-01
-1.70E-01
ene: -1.68E-01 -1.66E-01 -1.59E-01 -1.56E-01 -1.53E-01 -1.52E-01 -1.22E-01
-1.06E-01
ene: -6.68E-02 -4.94E-02 -7.75E-03 7.33E-03 5.64E-02 6.91E-02 1.28E-01
1.63E-01
ene: 1.77E-01 2.09E-01 2.60E-01 2.96E-01 3.13E-01 3.30E-01 3.70E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1872
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9422E-01 -2.7903E-01 -2.2849E-01 -2.2707E-01 -1.9990E-01 -1.9651E-01
-1.9020E-01 -1.8747E-01 -1.8622E-01 -1.8471E-01 -1.8149E-01 -1.8031E-01
-1.7670E-01 -1.7348E-01 -1.7279E-01 -1.7035E-01 -1.6812E-01 -1.6631E-01
-1.5858E-01 -1.5636E-01 -1.5257E-01 -1.5158E-01 -1.2237E-01 -1.0577E-01
-6.6764E-02 -4.9383E-02 -7.7549E-03 7.3295E-03 5.6399E-02 6.9147E-02
1.2790E-01 1.6339E-01 1.7693E-01 2.0875E-01 2.6016E-01 2.9554E-01
3.1270E-01 3.2981E-01 3.6977E-01 4.0649E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 1.47E-03 2.10E-03 5.22E-03 7.70E-03 8.24E-03 1.47E-02 7.81E-03
8.19E-03
res: 1.61E-02 8.96E-03 1.62E-02 1.58E-02 2.20E-02 2.43E-02 3.18E-02
4.17E-02
res: 4.14E-02 4.75E-02 3.26E-02 2.69E-02 9.74E-03 6.54E-03 6.73E-03
1.17E-02
res: 7.10E-03 4.10E-03 6.79E-03 6.45E-03 2.02E-02 1.87E-02 2.65E-02
2.12E-02
res: 3.37E-02 3.77E-02 2.95E-02 4.19E-02 4.12E-02 4.93E-02 5.14E-02
4.95E-02
ene: -2.85E-01 -2.48E-01 -2.36E-01 -2.29E-01 -2.07E-01 -1.99E-01 -1.95E-01
-1.92E-01
ene: -1.86E-01 -1.84E-01 -1.80E-01 -1.79E-01 -1.76E-01 -1.75E-01 -1.71E-01
-1.70E-01
ene: -1.64E-01 -1.63E-01 -1.59E-01 -1.58E-01 -1.57E-01 -1.47E-01 -1.13E-01
-7.88E-02
ene: -5.34E-02 -2.20E-02 -1.28E-02 9.81E-03 2.27E-02 3.61E-02 1.07E-01
1.17E-01
ene: 1.26E-01 1.53E-01 1.93E-01 2.26E-01 2.37E-01 2.78E-01 3.32E-01
3.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1884
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8461E-01 -2.4758E-01 -2.3564E-01 -2.2910E-01 -2.0650E-01 -1.9932E-01
-1.9463E-01 -1.9230E-01 -1.8588E-01 -1.8432E-01 -1.7997E-01 -1.7884E-01
-1.7586E-01 -1.7466E-01 -1.7105E-01 -1.6956E-01 -1.6434E-01 -1.6301E-01
-1.5947E-01 -1.5768E-01 -1.5679E-01 -1.4691E-01 -1.1309E-01 -7.8770E-02
-5.3396E-02 -2.2023E-02 -1.2796E-02 9.8056E-03 2.2746E-02 3.6115E-02
1.0673E-01 1.1667E-01 1.2563E-01 1.5252E-01 1.9297E-01 2.2606E-01
2.3730E-01 2.7827E-01 3.3239E-01 3.8197E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 1.61E-03 2.32E-03 5.11E-03 7.31E-03 5.65E-03 1.13E-02 8.01E-03
7.84E-03
res: 1.60E-02 1.33E-02 1.82E-02 1.72E-02 1.94E-02 2.95E-02 3.80E-02
4.11E-02
res: 4.36E-02 3.72E-02 2.74E-02 2.40E-02 1.67E-02 2.30E-02 8.28E-03
1.08E-02
res: 1.08E-02 6.92E-03 1.05E-02 1.02E-02 2.17E-02 1.41E-02 3.07E-02
3.17E-02
res: 3.55E-02 3.29E-02 4.02E-02 3.54E-02 4.97E-02 4.86E-02 5.22E-02
4.89E-02
ene: -2.80E-01 -2.46E-01 -2.39E-01 -2.30E-01 -2.04E-01 -2.01E-01 -1.93E-01
-1.91E-01
ene: -1.84E-01 -1.82E-01 -1.81E-01 -1.78E-01 -1.74E-01 -1.73E-01 -1.71E-01
-1.70E-01
ene: -1.66E-01 -1.64E-01 -1.58E-01 -1.57E-01 -1.55E-01 -1.43E-01 -1.13E-01
-9.75E-02
ene: -6.74E-02 -3.91E-02 -1.09E-02 1.92E-03 3.06E-02 5.00E-02 1.11E-01
1.19E-01
ene: 1.40E-01 1.65E-01 1.99E-01 2.19E-01 2.76E-01 3.30E-01 3.46E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1896
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8014E-01 -2.4609E-01 -2.3850E-01 -2.3011E-01 -2.0405E-01 -2.0102E-01
-1.9310E-01 -1.9086E-01 -1.8361E-01 -1.8216E-01 -1.8114E-01 -1.7845E-01
-1.7419E-01 -1.7266E-01 -1.7061E-01 -1.6998E-01 -1.6587E-01 -1.6427E-01
-1.5750E-01 -1.5691E-01 -1.5476E-01 -1.4308E-01 -1.1329E-01 -9.7455E-02
-6.7352E-02 -3.9067E-02 -1.0906E-02 1.9194E-03 3.0643E-02 4.9957E-02
1.1107E-01 1.1904E-01 1.4047E-01 1.6451E-01 1.9930E-01 2.1863E-01
2.7602E-01 3.2963E-01 3.4639E-01 3.9547E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 2.04E-03 3.39E-03 4.05E-03 6.78E-03 4.75E-03 8.79E-03 5.80E-03
8.12E-03
res: 1.41E-02 1.44E-02 1.76E-02 2.33E-02 2.42E-02 3.32E-02 4.23E-02
4.59E-02
res: 3.64E-02 3.16E-02 1.59E-02 1.52E-02 2.46E-02 1.47E-02 8.84E-03
2.13E-02
res: 1.13E-02 1.15E-02 1.76E-02 1.72E-02 2.77E-02 1.41E-02 3.93E-02
2.94E-02
res: 3.18E-02 3.95E-02 4.23E-02 4.70E-02 4.99E-02 4.77E-02 4.90E-02
4.43E-02
ene: -2.72E-01 -2.47E-01 -2.40E-01 -2.32E-01 -2.01E-01 -1.99E-01 -1.91E-01
-1.89E-01
ene: -1.85E-01 -1.83E-01 -1.82E-01 -1.80E-01 -1.74E-01 -1.72E-01 -1.69E-01
-1.68E-01
ene: -1.66E-01 -1.63E-01 -1.57E-01 -1.55E-01 -1.53E-01 -1.36E-01 -1.28E-01
-1.04E-01
ene: -8.10E-02 -4.72E-02 -3.53E-02 -4.38E-03 4.07E-02 6.89E-02 9.65E-02
1.30E-01
ene: 1.56E-01 1.95E-01 2.16E-01 2.63E-01 3.14E-01 3.54E-01 3.74E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1908
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7206E-01 -2.4728E-01 -2.3951E-01 -2.3201E-01 -2.0142E-01 -1.9919E-01
-1.9070E-01 -1.8866E-01 -1.8459E-01 -1.8275E-01 -1.8182E-01 -1.8008E-01
-1.7403E-01 -1.7183E-01 -1.6878E-01 -1.6776E-01 -1.6623E-01 -1.6346E-01
-1.5707E-01 -1.5523E-01 -1.5308E-01 -1.3594E-01 -1.2792E-01 -1.0448E-01
-8.1010E-02 -4.7245E-02 -3.5339E-02 -4.3761E-03 4.0672E-02 6.8947E-02
9.6454E-02 1.2960E-01 1.5633E-01 1.9507E-01 2.1619E-01 2.6277E-01
3.1359E-01 3.5433E-01 3.7390E-01 4.1392E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 2.72E-03 3.46E-03 4.44E-03 5.60E-03 4.46E-03 5.56E-03 7.11E-03
8.58E-03
res: 1.18E-02 1.32E-02 1.71E-02 2.12E-02 3.41E-02 4.25E-02 4.34E-02
4.92E-02
res: 3.02E-02 2.91E-02 2.39E-02 1.56E-02 2.47E-02 1.51E-02 1.68E-02
1.94E-02
res: 1.45E-02 1.86E-02 1.90E-02 1.86E-02 3.90E-02 3.65E-02 2.01E-02
2.52E-02
res: 4.52E-02 5.08E-02 4.94E-02 5.18E-02 5.10E-02 4.85E-02 5.03E-02
5.44E-02
ene: -2.63E-01 -2.54E-01 -2.37E-01 -2.35E-01 -1.98E-01 -1.94E-01 -1.91E-01
-1.88E-01
ene: -1.86E-01 -1.86E-01 -1.83E-01 -1.82E-01 -1.74E-01 -1.72E-01 -1.72E-01
-1.70E-01
ene: -1.62E-01 -1.59E-01 -1.58E-01 -1.54E-01 -1.51E-01 -1.43E-01 -1.26E-01
-1.12E-01
ene: -8.17E-02 -6.45E-02 -3.36E-02 -1.90E-02 5.06E-02 6.89E-02 9.36E-02
1.17E-01
ene: 1.92E-01 2.34E-01 2.46E-01 2.85E-01 3.04E-01 3.38E-01 3.54E-01
3.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1920
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6257E-01 -2.5360E-01 -2.3706E-01 -2.3460E-01 -1.9778E-01 -1.9391E-01
-1.9095E-01 -1.8803E-01 -1.8619E-01 -1.8559E-01 -1.8343E-01 -1.8206E-01
-1.7409E-01 -1.7208E-01 -1.7185E-01 -1.7015E-01 -1.6207E-01 -1.5866E-01
-1.5773E-01 -1.5362E-01 -1.5100E-01 -1.4301E-01 -1.2603E-01 -1.1245E-01
-8.1657E-02 -6.4534E-02 -3.3596E-02 -1.8966E-02 5.0551E-02 6.8920E-02
9.3633E-02 1.1711E-01 1.9240E-01 2.3391E-01 2.4569E-01 2.8537E-01
3.0435E-01 3.3763E-01 3.5410E-01 3.8808E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 5.22E-04 1.02E-03 2.84E-03 7.12E-03 6.87E-03 6.86E-03 7.81E-03
1.90E-02
res: 2.94E-02 2.68E-02 3.58E-02 1.44E-02 4.49E-02 4.21E-02 4.26E-02
4.11E-02
res: 4.42E-02 3.07E-02 2.76E-02 1.14E-02 1.81E-02 3.00E-02 2.64E-02
1.96E-02
res: 3.58E-02 2.00E-02 3.35E-02 4.49E-02 4.90E-02 4.33E-02 4.70E-02
5.31E-02
res: 4.31E-02 4.16E-02 4.90E-02 4.64E-02 5.30E-02 5.37E-02 4.93E-02
5.10E-02
ene: -3.58E-01 -3.03E-01 -2.29E-01 -2.12E-01 -2.02E-01 -1.91E-01 -1.90E-01
-1.88E-01
ene: -1.87E-01 -1.84E-01 -1.83E-01 -1.81E-01 -1.80E-01 -1.77E-01 -1.72E-01
-1.69E-01
ene: -1.67E-01 -1.64E-01 -1.64E-01 -1.60E-01 -1.59E-01 -1.58E-01 -1.30E-01
-7.89E-02
ene: -5.98E-02 -3.31E-02 -1.75E-02 6.91E-02 1.04E-01 1.36E-01 1.62E-01
1.96E-01
ene: 2.53E-01 2.56E-01 2.75E-01 3.00E-01 3.39E-01 3.55E-01 3.61E-01
3.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1932
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5795E-01 -3.0272E-01 -2.2872E-01 -2.1225E-01 -2.0240E-01 -1.9120E-01
-1.8954E-01 -1.8811E-01 -1.8658E-01 -1.8440E-01 -1.8320E-01 -1.8100E-01
-1.7994E-01 -1.7746E-01 -1.7184E-01 -1.6902E-01 -1.6735E-01 -1.6403E-01
-1.6375E-01 -1.5995E-01 -1.5911E-01 -1.5758E-01 -1.2975E-01 -7.8861E-02
-5.9828E-02 -3.3100E-02 -1.7512E-02 6.9051E-02 1.0417E-01 1.3581E-01
1.6155E-01 1.9609E-01 2.5272E-01 2.5625E-01 2.7518E-01 3.0038E-01
3.3854E-01 3.5502E-01 3.6150E-01 3.9235E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 7.37E-04 1.08E-03 2.13E-03 6.06E-03 7.18E-03 1.10E-02 1.13E-02
2.12E-02
res: 1.76E-02 2.94E-02 2.98E-02 3.18E-02 4.04E-02 4.50E-02 4.54E-02
4.24E-02
res: 4.47E-02 2.57E-02 3.13E-02 1.19E-02 2.51E-02 3.19E-02 1.59E-02
2.45E-02
res: 3.02E-02 3.05E-02 3.22E-02 4.18E-02 5.10E-02 4.35E-02 4.91E-02
4.72E-02
res: 3.68E-02 3.84E-02 5.42E-02 3.94E-02 5.03E-02 5.10E-02 5.17E-02
5.08E-02
ene: -3.52E-01 -3.00E-01 -2.34E-01 -2.24E-01 -1.98E-01 -1.94E-01 -1.92E-01
-1.88E-01
ene: -1.87E-01 -1.84E-01 -1.83E-01 -1.81E-01 -1.78E-01 -1.77E-01 -1.71E-01
-1.70E-01
ene: -1.69E-01 -1.65E-01 -1.63E-01 -1.62E-01 -1.59E-01 -1.57E-01 -1.44E-01
-1.03E-01
ene: -4.11E-02 -1.31E-02 2.34E-02 6.77E-02 8.68E-02 1.39E-01 1.69E-01
2.08E-01
ene: 2.30E-01 2.48E-01 2.74E-01 2.86E-01 3.20E-01 3.35E-01 3.49E-01
3.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1944
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5202E-01 -3.0049E-01 -2.3417E-01 -2.2391E-01 -1.9824E-01 -1.9355E-01
-1.9232E-01 -1.8753E-01 -1.8682E-01 -1.8405E-01 -1.8328E-01 -1.8132E-01
-1.7833E-01 -1.7653E-01 -1.7134E-01 -1.7024E-01 -1.6920E-01 -1.6453E-01
-1.6339E-01 -1.6178E-01 -1.5851E-01 -1.5741E-01 -1.4446E-01 -1.0336E-01
-4.1078E-02 -1.3057E-02 2.3374E-02 6.7740E-02 8.6770E-02 1.3883E-01
1.6876E-01 2.0774E-01 2.2953E-01 2.4781E-01 2.7420E-01 2.8552E-01
3.2015E-01 3.3455E-01 3.4923E-01 3.9308E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 1.00E-03 1.18E-03 1.99E-03 4.19E-03 9.73E-03 1.81E-02 1.69E-02
1.41E-02
res: 1.95E-02 2.90E-02 2.97E-02 3.56E-02 4.41E-02 4.27E-02 4.37E-02
4.16E-02
res: 3.98E-02 4.12E-02 2.83E-02 2.82E-02 3.24E-02 1.98E-02 1.36E-02
3.08E-02
res: 1.57E-02 2.84E-02 2.58E-02 3.66E-02 4.69E-02 4.35E-02 4.61E-02
4.05E-02
res: 4.70E-02 4.55E-02 4.52E-02 4.78E-02 4.64E-02 5.14E-02 4.88E-02
4.41E-02
ene: -3.41E-01 -3.00E-01 -2.46E-01 -2.33E-01 -1.99E-01 -1.96E-01 -1.91E-01
-1.87E-01
ene: -1.86E-01 -1.85E-01 -1.85E-01 -1.81E-01 -1.79E-01 -1.77E-01 -1.71E-01
-1.69E-01
ene: -1.67E-01 -1.66E-01 -1.63E-01 -1.62E-01 -1.58E-01 -1.58E-01 -1.50E-01
-1.27E-01
ene: -2.57E-02 3.07E-02 3.76E-02 7.46E-02 9.88E-02 1.41E-01 1.80E-01
1.96E-01
ene: 2.12E-01 2.41E-01 2.58E-01 2.62E-01 3.01E-01 3.24E-01 3.49E-01
3.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1956
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4064E-01 -2.9991E-01 -2.4602E-01 -2.3268E-01 -1.9908E-01 -1.9587E-01
-1.9143E-01 -1.8674E-01 -1.8641E-01 -1.8479E-01 -1.8464E-01 -1.8106E-01
-1.7862E-01 -1.7738E-01 -1.7102E-01 -1.6918E-01 -1.6685E-01 -1.6621E-01
-1.6348E-01 -1.6247E-01 -1.5772E-01 -1.5768E-01 -1.5009E-01 -1.2739E-01
-2.5686E-02 3.0747E-02 3.7608E-02 7.4597E-02 9.8827E-02 1.4111E-01
1.7971E-01 1.9643E-01 2.1234E-01 2.4071E-01 2.5764E-01 2.6224E-01
3.0145E-01 3.2414E-01 3.4899E-01 3.7704E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 1.18E-03 8.11E-04 2.42E-03 3.07E-03 1.20E-02 1.54E-02 2.14E-02
1.90E-02
res: 2.54E-02 2.73E-02 3.25E-02 3.14E-02 4.04E-02 3.85E-02 4.08E-02
4.06E-02
res: 4.38E-02 4.10E-02 3.86E-02 4.28E-02 1.65E-02 1.83E-02 8.30E-03
1.85E-02
res: 1.31E-02 1.27E-02 2.53E-02 2.89E-02 3.60E-02 3.69E-02 4.12E-02
3.29E-02
res: 4.86E-02 4.70E-02 4.06E-02 4.61E-02 4.58E-02 4.53E-02 4.93E-02
4.47E-02
ene: -3.25E-01 -3.09E-01 -2.49E-01 -2.42E-01 -2.01E-01 -1.99E-01 -1.90E-01
-1.88E-01
ene: -1.87E-01 -1.86E-01 -1.83E-01 -1.82E-01 -1.80E-01 -1.79E-01 -1.71E-01
-1.70E-01
ene: -1.66E-01 -1.65E-01 -1.63E-01 -1.62E-01 -1.58E-01 -1.58E-01 -1.49E-01
-1.42E-01
ene: -1.03E-02 1.07E-02 8.50E-02 1.03E-01 1.20E-01 1.31E-01 1.78E-01
1.85E-01
ene: 2.08E-01 2.24E-01 2.27E-01 2.57E-01 2.79E-01 2.89E-01 3.73E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1968
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2508E-01 -3.0894E-01 -2.4890E-01 -2.4165E-01 -2.0071E-01 -1.9876E-01
-1.8986E-01 -1.8773E-01 -1.8694E-01 -1.8619E-01 -1.8300E-01 -1.8178E-01
-1.8050E-01 -1.7948E-01 -1.7125E-01 -1.6974E-01 -1.6647E-01 -1.6494E-01
-1.6250E-01 -1.6216E-01 -1.5798E-01 -1.5792E-01 -1.4894E-01 -1.4191E-01
-1.0311E-02 1.0694E-02 8.4976E-02 1.0263E-01 1.2044E-01 1.3071E-01
1.7760E-01 1.8518E-01 2.0751E-01 2.2390E-01 2.2749E-01 2.5670E-01
2.7919E-01 2.8903E-01 3.7260E-01 3.7929E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 7.41E-04 1.31E-03 3.98E-03 8.31E-03 7.29E-03 6.83E-03 9.40E-03
5.52E-03
res: 1.47E-02 3.39E-02 3.70E-02 2.34E-02 3.27E-02 4.27E-02 4.45E-02
4.81E-02
res: 4.00E-02 3.74E-02 2.91E-02 2.55E-02 2.94E-02 3.89E-02 3.04E-02
2.23E-02
res: 2.45E-02 7.99E-03 2.61E-02 6.59E-03 3.27E-02 4.37E-02 2.80E-02
3.23E-02
res: 4.75E-02 5.00E-02 4.81E-02 4.68E-02 4.70E-02 4.89E-02 5.26E-02
5.08E-02
ene: -3.43E-01 -2.91E-01 -2.27E-01 -2.16E-01 -2.00E-01 -1.94E-01 -1.91E-01
-1.89E-01
ene: -1.87E-01 -1.85E-01 -1.82E-01 -1.79E-01 -1.77E-01 -1.75E-01 -1.74E-01
-1.73E-01
ene: -1.67E-01 -1.66E-01 -1.65E-01 -1.61E-01 -1.58E-01 -1.55E-01 -1.15E-01
-7.12E-02
ene: -5.10E-02 -2.39E-02 -1.89E-02 9.49E-03 4.81E-02 1.25E-01 1.57E-01
1.79E-01
ene: 2.05E-01 2.26E-01 2.52E-01 2.75E-01 3.21E-01 3.31E-01 3.61E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1980
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4320E-01 -2.9071E-01 -2.2685E-01 -2.1627E-01 -1.9960E-01 -1.9390E-01
-1.9145E-01 -1.8872E-01 -1.8676E-01 -1.8477E-01 -1.8176E-01 -1.7905E-01
-1.7724E-01 -1.7487E-01 -1.7379E-01 -1.7289E-01 -1.6712E-01 -1.6616E-01
-1.6459E-01 -1.6110E-01 -1.5814E-01 -1.5520E-01 -1.1525E-01 -7.1174E-02
-5.0956E-02 -2.3912E-02 -1.8896E-02 9.4946E-03 4.8131E-02 1.2502E-01
1.5662E-01 1.7892E-01 2.0504E-01 2.2557E-01 2.5225E-01 2.7494E-01
3.2082E-01 3.3077E-01 3.6123E-01 3.9817E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 7.83E-04 1.38E-03 2.84E-03 7.08E-03 7.78E-03 9.85E-03 8.51E-03
1.48E-02
res: 1.44E-02 2.37E-02 3.07E-02 2.64E-02 3.73E-02 4.30E-02 4.68E-02
4.50E-02
res: 2.88E-02 4.19E-02 2.23E-02 3.11E-02 2.68E-02 4.50E-02 2.19E-02
2.61E-02
res: 1.38E-02 1.55E-02 2.17E-02 1.42E-02 3.38E-02 2.77E-02 2.74E-02
3.98E-02
res: 4.00E-02 4.70E-02 5.02E-02 4.65E-02 5.42E-02 4.92E-02 5.20E-02
5.29E-02
ene: -3.37E-01 -2.89E-01 -2.30E-01 -2.23E-01 -1.97E-01 -1.94E-01 -1.91E-01
-1.90E-01
ene: -1.86E-01 -1.83E-01 -1.82E-01 -1.80E-01 -1.77E-01 -1.76E-01 -1.73E-01
-1.70E-01
ene: -1.69E-01 -1.66E-01 -1.65E-01 -1.62E-01 -1.57E-01 -1.54E-01 -1.37E-01
-9.46E-02
ene: -3.04E-02 -1.15E-02 3.43E-03 3.33E-02 5.77E-02 1.01E-01 1.34E-01
1.75E-01
ene: 1.97E-01 2.42E-01 2.69E-01 3.06E-01 3.11E-01 3.41E-01 3.59E-01
3.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1992
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3750E-01 -2.8903E-01 -2.2977E-01 -2.2323E-01 -1.9734E-01 -1.9438E-01
-1.9121E-01 -1.8994E-01 -1.8573E-01 -1.8298E-01 -1.8172E-01 -1.7992E-01
-1.7718E-01 -1.7612E-01 -1.7296E-01 -1.7049E-01 -1.6929E-01 -1.6603E-01
-1.6525E-01 -1.6239E-01 -1.5706E-01 -1.5422E-01 -1.3749E-01 -9.4615E-02
-3.0450E-02 -1.1481E-02 3.4299E-03 3.3327E-02 5.7650E-02 1.0071E-01
1.3387E-01 1.7505E-01 1.9739E-01 2.4172E-01 2.6891E-01 3.0561E-01
3.1097E-01 3.4139E-01 3.5915E-01 3.7510E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 1.19E-03 1.45E-03 2.57E-03 5.07E-03 1.03E-02 1.15E-02 1.80E-02
1.42E-02
res: 1.39E-02 2.02E-02 2.70E-02 2.31E-02 3.89E-02 4.04E-02 4.76E-02
4.40E-02
res: 4.26E-02 2.14E-02 2.02E-02 2.90E-02 1.92E-02 3.29E-02 2.07E-02
2.72E-02
res: 1.33E-02 1.67E-02 2.03E-02 1.80E-02 3.11E-02 3.32E-02 3.39E-02
3.08E-02
res: 4.78E-02 4.93E-02 4.56E-02 4.85E-02 4.57E-02 4.90E-02 5.16E-02
4.71E-02
ene: -3.27E-01 -2.89E-01 -2.37E-01 -2.30E-01 -1.98E-01 -1.94E-01 -1.93E-01
-1.89E-01
ene: -1.86E-01 -1.84E-01 -1.82E-01 -1.81E-01 -1.78E-01 -1.76E-01 -1.73E-01
-1.71E-01
ene: -1.70E-01 -1.66E-01 -1.64E-01 -1.63E-01 -1.55E-01 -1.54E-01 -1.48E-01
-1.22E-01
ene: -1.57E-02 6.86E-03 3.72E-02 4.26E-02 7.36E-02 9.52E-02 1.21E-01
1.51E-01
ene: 2.07E-01 2.34E-01 2.73E-01 2.98E-01 3.22E-01 3.50E-01 3.72E-01
3.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2004
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2663E-01 -2.8909E-01 -2.3685E-01 -2.3015E-01 -1.9793E-01 -1.9370E-01
-1.9270E-01 -1.8908E-01 -1.8571E-01 -1.8388E-01 -1.8160E-01 -1.8056E-01
-1.7798E-01 -1.7608E-01 -1.7345E-01 -1.7111E-01 -1.6957E-01 -1.6559E-01
-1.6443E-01 -1.6299E-01 -1.5521E-01 -1.5389E-01 -1.4805E-01 -1.2203E-01
-1.5707E-02 6.8635E-03 3.7210E-02 4.2604E-02 7.3565E-02 9.5234E-02
1.2097E-01 1.5123E-01 2.0709E-01 2.3379E-01 2.7271E-01 2.9762E-01
3.2218E-01 3.4960E-01 3.7207E-01 3.9000E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 1.30E-03 1.52E-03 2.80E-03 3.46E-03 1.27E-02 1.44E-02 1.23E-02
1.50E-02
res: 1.80E-02 2.31E-02 2.76E-02 2.16E-02 3.98E-02 3.59E-02 4.24E-02
4.43E-02
res: 3.92E-02 3.10E-02 2.27E-02 3.17E-02 8.43E-03 1.80E-02 3.18E-02
1.86E-02
res: 1.10E-02 1.15E-02 1.96E-02 1.70E-02 2.90E-02 2.95E-02 3.66E-02
3.02E-02
res: 4.71E-02 4.75E-02 4.71E-02 5.17E-02 5.05E-02 4.84E-02 5.11E-02
4.27E-02
ene: -3.12E-01 -2.97E-01 -2.40E-01 -2.36E-01 -1.98E-01 -1.96E-01 -1.92E-01
-1.89E-01
ene: -1.85E-01 -1.85E-01 -1.84E-01 -1.82E-01 -1.79E-01 -1.77E-01 -1.74E-01
-1.72E-01
ene: -1.70E-01 -1.68E-01 -1.62E-01 -1.59E-01 -1.55E-01 -1.54E-01 -1.48E-01
-1.40E-01
ene: -1.80E-03 1.25E-02 3.46E-02 5.21E-02 8.62E-02 1.09E-01 1.32E-01
1.39E-01
ene: 2.08E-01 2.13E-01 2.47E-01 2.81E-01 3.18E-01 3.39E-01 3.65E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2016
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1202E-01 -2.9725E-01 -2.3957E-01 -2.3572E-01 -1.9813E-01 -1.9573E-01
-1.9158E-01 -1.8889E-01 -1.8503E-01 -1.8456E-01 -1.8357E-01 -1.8220E-01
-1.7874E-01 -1.7654E-01 -1.7407E-01 -1.7192E-01 -1.6954E-01 -1.6760E-01
-1.6151E-01 -1.5936E-01 -1.5481E-01 -1.5385E-01 -1.4849E-01 -1.4008E-01
-1.8041E-03 1.2544E-02 3.4649E-02 5.2125E-02 8.6161E-02 1.0903E-01
1.3241E-01 1.3892E-01 2.0812E-01 2.1289E-01 2.4683E-01 2.8102E-01
3.1826E-01 3.3932E-01 3.6481E-01 4.0125E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 1.10E-03 1.81E-03 6.62E-03 7.42E-03 5.56E-03 1.14E-02 7.88E-03
8.70E-03
res: 8.94E-03 2.02E-02 2.32E-02 2.66E-02 2.71E-02 3.51E-02 3.91E-02
5.06E-02
res: 4.63E-02 2.92E-02 3.70E-02 1.40E-02 2.94E-02 1.56E-02 1.70E-02
1.37E-02
res: 9.95E-03 4.45E-03 9.22E-03 5.62E-03 2.50E-02 1.74E-02 3.37E-02
3.21E-02
res: 2.70E-02 3.24E-02 4.22E-02 4.17E-02 4.48E-02 4.47E-02 4.22E-02
4.73E-02
ene: -3.15E-01 -2.70E-01 -2.28E-01 -2.24E-01 -2.01E-01 -1.93E-01 -1.91E-01
-1.89E-01
ene: -1.87E-01 -1.87E-01 -1.81E-01 -1.80E-01 -1.76E-01 -1.72E-01 -1.71E-01
-1.69E-01
ene: -1.66E-01 -1.65E-01 -1.62E-01 -1.61E-01 -1.59E-01 -1.52E-01 -9.44E-02
-9.00E-02
ene: -5.36E-02 -2.80E-02 -2.32E-02 7.02E-03 1.89E-02 8.47E-02 1.29E-01
1.46E-01
ene: 1.65E-01 1.93E-01 2.11E-01 2.38E-01 2.69E-01 3.23E-01 3.78E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2028
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1503E-01 -2.6967E-01 -2.2805E-01 -2.2400E-01 -2.0126E-01 -1.9340E-01
-1.9105E-01 -1.8889E-01 -1.8742E-01 -1.8667E-01 -1.8114E-01 -1.7994E-01
-1.7580E-01 -1.7212E-01 -1.7122E-01 -1.6937E-01 -1.6617E-01 -1.6485E-01
-1.6183E-01 -1.6125E-01 -1.5865E-01 -1.5228E-01 -9.4407E-02 -8.9963E-02
-5.3611E-02 -2.7995E-02 -2.3205E-02 7.0235E-03 1.8906E-02 8.4735E-02
1.2909E-01 1.4587E-01 1.6539E-01 1.9299E-01 2.1102E-01 2.3764E-01
2.6864E-01 3.2272E-01 3.7792E-01 3.8689E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 1.41E-03 1.89E-03 4.88E-03 7.35E-03 6.22E-03 8.07E-03 9.38E-03
1.34E-02
res: 1.57E-02 1.38E-02 1.98E-02 2.86E-02 2.37E-02 4.16E-02 4.22E-02
5.05E-02
res: 4.34E-02 3.35E-02 3.00E-02 2.10E-02 2.44E-02 1.70E-02 1.70E-02
1.26E-02
res: 1.02E-02 1.25E-02 1.08E-02 1.27E-02 3.17E-02 2.39E-02 2.15E-02
2.54E-02
res: 3.67E-02 4.09E-02 4.69E-02 4.57E-02 4.86E-02 5.17E-02 5.13E-02
4.90E-02
ene: -3.10E-01 -2.69E-01 -2.28E-01 -2.25E-01 -2.00E-01 -1.96E-01 -1.91E-01
-1.87E-01
ene: -1.86E-01 -1.85E-01 -1.82E-01 -1.79E-01 -1.76E-01 -1.74E-01 -1.71E-01
-1.69E-01
ene: -1.67E-01 -1.65E-01 -1.63E-01 -1.61E-01 -1.55E-01 -1.51E-01 -1.23E-01
-9.05E-02
ene: -6.68E-02 -3.20E-02 4.27E-04 1.47E-02 4.16E-02 8.24E-02 1.10E-01
1.32E-01
ene: 1.67E-01 2.21E-01 2.29E-01 2.68E-01 2.92E-01 2.97E-01 3.49E-01
3.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2040
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0983E-01 -2.6890E-01 -2.2821E-01 -2.2516E-01 -2.0039E-01 -1.9614E-01
-1.9092E-01 -1.8679E-01 -1.8603E-01 -1.8520E-01 -1.8162E-01 -1.7855E-01
-1.7556E-01 -1.7374E-01 -1.7076E-01 -1.6907E-01 -1.6683E-01 -1.6503E-01
-1.6327E-01 -1.6131E-01 -1.5533E-01 -1.5058E-01 -1.2254E-01 -9.0467E-02
-6.6810E-02 -3.1959E-02 4.2715E-04 1.4713E-02 4.1601E-02 8.2418E-02
1.1048E-01 1.3193E-01 1.6716E-01 2.2102E-01 2.2939E-01 2.6763E-01
2.9182E-01 2.9689E-01 3.4856E-01 3.9180E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 1.68E-03 2.12E-03 3.57E-03 6.37E-03 5.50E-03 8.49E-03 1.30E-02
9.91E-03
res: 1.81E-02 1.75E-02 2.18E-02 1.58E-02 3.71E-02 4.34E-02 4.73E-02
4.72E-02
res: 3.80E-02 4.08E-02 2.75E-02 3.17E-02 1.83E-02 1.04E-02 1.44E-02
1.37E-02
res: 1.00E-02 1.76E-02 1.41E-02 2.11E-02 3.48E-02 3.35E-02 1.54E-02
2.62E-02
res: 3.92E-02 4.77E-02 4.59E-02 4.82E-02 4.95E-02 4.93E-02 5.28E-02
5.16E-02
ene: -3.00E-01 -2.70E-01 -2.29E-01 -2.28E-01 -2.00E-01 -1.96E-01 -1.90E-01
-1.87E-01
ene: -1.86E-01 -1.84E-01 -1.81E-01 -1.79E-01 -1.77E-01 -1.74E-01 -1.71E-01
-1.68E-01
ene: -1.67E-01 -1.66E-01 -1.64E-01 -1.60E-01 -1.53E-01 -1.48E-01 -1.42E-01
-1.07E-01
ene: -7.09E-02 -3.10E-02 1.02E-02 1.94E-02 5.30E-02 9.06E-02 1.09E-01
1.28E-01
ene: 1.88E-01 2.41E-01 2.51E-01 2.68E-01 2.95E-01 3.25E-01 3.41E-01
3.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2052
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0022E-01 -2.7009E-01 -2.2908E-01 -2.2801E-01 -1.9979E-01 -1.9639E-01
-1.9008E-01 -1.8690E-01 -1.8567E-01 -1.8370E-01 -1.8141E-01 -1.7880E-01
-1.7745E-01 -1.7369E-01 -1.7072E-01 -1.6781E-01 -1.6653E-01 -1.6580E-01
-1.6428E-01 -1.5992E-01 -1.5285E-01 -1.4845E-01 -1.4183E-01 -1.0655E-01
-7.0895E-02 -3.1025E-02 1.0174E-02 1.9429E-02 5.3044E-02 9.0640E-02
1.0912E-01 1.2781E-01 1.8847E-01 2.4138E-01 2.5061E-01 2.6753E-01
2.9541E-01 3.2526E-01 3.4131E-01 3.6646E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 1.96E-03 2.28E-03 3.76E-03 4.61E-03 6.40E-03 8.10E-03 1.17E-02
1.19E-02
res: 1.41E-02 1.48E-02 2.59E-02 2.85E-02 3.89E-02 3.80E-02 4.75E-02
4.91E-02
res: 3.80E-02 3.52E-02 2.60E-02 3.24E-02 1.18E-02 9.67E-03 1.40E-02
1.49E-02
res: 1.39E-02 1.98E-02 1.25E-02 2.12E-02 3.61E-02 3.65E-02 2.03E-02
2.94E-02
res: 4.38E-02 4.42E-02 4.12E-02 4.65E-02 4.80E-02 4.43E-02 5.22E-02
5.06E-02
ene: -2.88E-01 -2.77E-01 -2.30E-01 -2.30E-01 -1.99E-01 -1.95E-01 -1.91E-01
-1.88E-01
ene: -1.87E-01 -1.84E-01 -1.82E-01 -1.81E-01 -1.77E-01 -1.74E-01 -1.72E-01
-1.69E-01
ene: -1.68E-01 -1.67E-01 -1.59E-01 -1.58E-01 -1.52E-01 -1.52E-01 -1.41E-01
-1.28E-01
ene: -5.76E-02 -4.14E-02 1.17E-02 2.00E-02 5.67E-02 7.15E-02 1.41E-01
1.59E-01
ene: 2.02E-01 2.17E-01 2.53E-01 2.77E-01 2.93E-01 3.16E-01 3.44E-01
3.81E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2064
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8796E-01 -2.7655E-01 -2.3005E-01 -2.2986E-01 -1.9877E-01 -1.9544E-01
-1.9136E-01 -1.8803E-01 -1.8654E-01 -1.8389E-01 -1.8190E-01 -1.8102E-01
-1.7652E-01 -1.7390E-01 -1.7165E-01 -1.6906E-01 -1.6752E-01 -1.6698E-01
-1.5912E-01 -1.5790E-01 -1.5249E-01 -1.5165E-01 -1.4139E-01 -1.2814E-01
-5.7636E-02 -4.1409E-02 1.1679E-02 2.0045E-02 5.6670E-02 7.1499E-02
1.4146E-01 1.5929E-01 2.0181E-01 2.1661E-01 2.5283E-01 2.7729E-01
2.9289E-01 3.1613E-01 3.4393E-01 3.8097E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 1.57E-03 1.51E-03 5.12E-03 6.49E-03 1.04E-02 1.78E-02 8.03E-03
8.81E-03
res: 1.08E-02 9.69E-03 8.87E-03 1.39E-02 2.54E-02 2.75E-02 4.14E-02
4.80E-02
res: 4.54E-02 4.78E-02 3.88E-02 3.90E-02 1.34E-02 1.35E-02 7.43E-03
1.09E-02
res: 6.27E-03 4.30E-03 7.13E-03 5.23E-03 1.84E-02 1.59E-02 3.20E-02
2.32E-02
res: 3.45E-02 3.11E-02 4.24E-02 4.76E-02 4.82E-02 5.11E-02 5.16E-02
5.36E-02
ene: -2.78E-01 -2.51E-01 -2.35E-01 -2.30E-01 -2.09E-01 -2.03E-01 -1.92E-01
-1.90E-01
ene: -1.86E-01 -1.83E-01 -1.79E-01 -1.76E-01 -1.73E-01 -1.72E-01 -1.70E-01
-1.69E-01
ene: -1.64E-01 -1.63E-01 -1.60E-01 -1.57E-01 -1.56E-01 -1.49E-01 -1.26E-01
-9.74E-02
ene: -4.93E-02 -1.61E-02 -5.83E-04 5.51E-03 3.06E-02 4.37E-02 8.65E-02
1.13E-01
ene: 1.35E-01 1.47E-01 2.32E-01 2.64E-01 2.78E-01 2.90E-01 3.19E-01
3.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2076
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7773E-01 -2.5139E-01 -2.3494E-01 -2.3045E-01 -2.0932E-01 -2.0278E-01
-1.9171E-01 -1.9048E-01 -1.8564E-01 -1.8321E-01 -1.7909E-01 -1.7568E-01
-1.7286E-01 -1.7176E-01 -1.7038E-01 -1.6885E-01 -1.6364E-01 -1.6261E-01
-1.6013E-01 -1.5746E-01 -1.5593E-01 -1.4879E-01 -1.2623E-01 -9.7362E-02
-4.9271E-02 -1.6080E-02 -5.8307E-04 5.5135E-03 3.0620E-02 4.3695E-02
8.6549E-02 1.1277E-01 1.3496E-01 1.4732E-01 2.3219E-01 2.6419E-01
2.7846E-01 2.8959E-01 3.1875E-01 3.3310E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 1.73E-03 2.05E-03 5.08E-03 6.55E-03 6.35E-03 1.18E-02 6.12E-03
1.26E-02
res: 1.06E-02 1.34E-02 1.62E-02 2.17E-02 2.70E-02 3.06E-02 4.15E-02
4.53E-02
res: 4.51E-02 4.47E-02 3.12E-02 1.44E-02 1.69E-02 2.77E-02 1.00E-02
1.08E-02
res: 7.90E-03 9.85E-03 1.16E-02 1.10E-02 2.21E-02 1.83E-02 2.72E-02
3.48E-02
res: 4.00E-02 3.88E-02 4.13E-02 4.54E-02 4.92E-02 5.23E-02 5.30E-02
5.41E-02
ene: -2.74E-01 -2.50E-01 -2.37E-01 -2.31E-01 -2.07E-01 -2.04E-01 -1.91E-01
-1.90E-01
ene: -1.83E-01 -1.82E-01 -1.79E-01 -1.76E-01 -1.74E-01 -1.72E-01 -1.69E-01
-1.68E-01
ene: -1.65E-01 -1.64E-01 -1.59E-01 -1.56E-01 -1.54E-01 -1.44E-01 -1.26E-01
-1.01E-01
ene: -7.79E-02 -4.02E-02 -2.82E-02 1.13E-02 3.58E-02 7.46E-02 1.09E-01
1.36E-01
ene: 1.55E-01 1.65E-01 2.10E-01 2.42E-01 2.84E-01 3.20E-01 3.35E-01
3.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2088
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7371E-01 -2.5001E-01 -2.3658E-01 -2.3117E-01 -2.0711E-01 -2.0353E-01
-1.9064E-01 -1.8976E-01 -1.8342E-01 -1.8208E-01 -1.7913E-01 -1.7645E-01
-1.7425E-01 -1.7206E-01 -1.6900E-01 -1.6760E-01 -1.6487E-01 -1.6392E-01
-1.5880E-01 -1.5643E-01 -1.5374E-01 -1.4419E-01 -1.2609E-01 -1.0119E-01
-7.7883E-02 -4.0193E-02 -2.8199E-02 1.1262E-02 3.5768E-02 7.4555E-02
1.0899E-01 1.3567E-01 1.5528E-01 1.6525E-01 2.0982E-01 2.4237E-01
2.8360E-01 3.2037E-01 3.3520E-01 3.6390E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 2.24E-03 3.20E-03 4.47E-03 6.22E-03 4.64E-03 7.47E-03 4.94E-03
9.65E-03
res: 1.38E-02 1.93E-02 2.61E-02 2.82E-02 2.57E-02 3.61E-02 4.22E-02
4.27E-02
res: 3.98E-02 4.03E-02 1.52E-02 1.90E-02 1.59E-02 1.37E-02 1.41E-02
1.62E-02
res: 1.63E-02 2.00E-02 1.37E-02 1.93E-02 3.39E-02 3.67E-02 3.49E-02
4.09E-02
res: 3.70E-02 4.36E-02 4.08E-02 4.29E-02 5.00E-02 4.70E-02 5.04E-02
5.15E-02
ene: -2.67E-01 -2.50E-01 -2.38E-01 -2.32E-01 -2.03E-01 -2.02E-01 -1.89E-01
-1.88E-01
ene: -1.84E-01 -1.83E-01 -1.81E-01 -1.79E-01 -1.74E-01 -1.71E-01 -1.67E-01
-1.67E-01
ene: -1.64E-01 -1.63E-01 -1.56E-01 -1.55E-01 -1.53E-01 -1.35E-01 -1.28E-01
-1.16E-01
ene: -8.53E-02 -6.87E-02 -5.29E-02 -1.44E-02 6.27E-02 1.04E-01 1.37E-01
1.49E-01
ene: 1.67E-01 2.02E-01 2.14E-01 2.36E-01 3.03E-01 3.07E-01 3.51E-01
3.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2100
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6681E-01 -2.4982E-01 -2.3766E-01 -2.3246E-01 -2.0281E-01 -2.0207E-01
-1.8925E-01 -1.8779E-01 -1.8356E-01 -1.8312E-01 -1.8065E-01 -1.7889E-01
-1.7357E-01 -1.7100E-01 -1.6737E-01 -1.6656E-01 -1.6395E-01 -1.6342E-01
-1.5629E-01 -1.5549E-01 -1.5254E-01 -1.3507E-01 -1.2767E-01 -1.1617E-01
-8.5302E-02 -6.8710E-02 -5.2859E-02 -1.4421E-02 6.2736E-02 1.0362E-01
1.3708E-01 1.4917E-01 1.6705E-01 2.0223E-01 2.1365E-01 2.3637E-01
3.0322E-01 3.0724E-01 3.5119E-01 3.6376E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 2.87E-03 3.50E-03 4.81E-03 5.48E-03 3.97E-03 4.56E-03 5.76E-03
7.28E-03
res: 1.66E-02 2.16E-02 2.44E-02 2.92E-02 3.53E-02 4.36E-02 4.29E-02
4.72E-02
res: 3.08E-02 2.94E-02 2.92E-02 3.31E-02 1.29E-02 2.44E-02 1.04E-02
2.03E-02
res: 2.61E-02 2.13E-02 1.57E-02 1.73E-02 4.44E-02 4.29E-02 3.01E-02
3.49E-02
res: 4.23E-02 5.01E-02 4.82E-02 5.03E-02 4.47E-02 4.65E-02 5.04E-02
5.30E-02
ene: -2.59E-01 -2.53E-01 -2.37E-01 -2.35E-01 -1.98E-01 -1.96E-01 -1.91E-01
-1.89E-01
ene: -1.85E-01 -1.84E-01 -1.82E-01 -1.81E-01 -1.73E-01 -1.71E-01 -1.69E-01
-1.68E-01
ene: -1.60E-01 -1.58E-01 -1.57E-01 -1.54E-01 -1.51E-01 -1.42E-01 -1.21E-01
-1.17E-01
ene: -9.51E-02 -8.82E-02 -5.45E-02 -3.82E-02 8.57E-02 1.12E-01 1.33E-01
1.57E-01
ene: 1.95E-01 2.26E-01 2.52E-01 2.69E-01 2.91E-01 3.13E-01 3.33E-01
3.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2112
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5898E-01 -2.5307E-01 -2.3664E-01 -2.3488E-01 -1.9827E-01 -1.9614E-01
-1.9072E-01 -1.8904E-01 -1.8474E-01 -1.8422E-01 -1.8238E-01 -1.8133E-01
-1.7254E-01 -1.7105E-01 -1.6857E-01 -1.6785E-01 -1.5973E-01 -1.5789E-01
-1.5663E-01 -1.5356E-01 -1.5080E-01 -1.4179E-01 -1.2144E-01 -1.1695E-01
-9.5117E-02 -8.8190E-02 -5.4485E-02 -3.8169E-02 8.5733E-02 1.1152E-01
1.3264E-01 1.5680E-01 1.9473E-01 2.2615E-01 2.5232E-01 2.6933E-01
2.9102E-01 3.1348E-01 3.3311E-01 3.5334E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 6.37E-04 8.23E-04 3.99E-03 5.98E-03 6.08E-03 6.60E-03 1.41E-02
2.53E-02
res: 1.53E-02 2.15E-02 3.27E-02 3.15E-02 4.47E-02 4.40E-02 4.38E-02
4.65E-02
res: 4.57E-02 4.05E-02 2.18E-02 9.48E-03 1.86E-02 3.28E-02 1.44E-02
2.16E-02
res: 2.21E-02 3.54E-02 3.61E-02 4.51E-02 5.14E-02 5.30E-02 4.01E-02
4.58E-02
res: 3.41E-02 4.45E-02 4.58E-02 4.95E-02 5.01E-02 5.26E-02 4.99E-02
5.16E-02
ene: -3.43E-01 -3.24E-01 -2.22E-01 -2.17E-01 -1.99E-01 -1.92E-01 -1.90E-01
-1.88E-01
ene: -1.87E-01 -1.84E-01 -1.83E-01 -1.83E-01 -1.81E-01 -1.80E-01 -1.72E-01
-1.71E-01
ene: -1.67E-01 -1.66E-01 -1.63E-01 -1.62E-01 -1.60E-01 -1.60E-01 -1.11E-01
-9.21E-02
ene: -5.81E-02 -4.48E-02 2.24E-02 7.27E-02 8.81E-02 1.10E-01 1.89E-01
2.09E-01
ene: 2.53E-01 2.61E-01 2.75E-01 2.95E-01 3.09E-01 3.28E-01 3.38E-01
3.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2124
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4271E-01 -3.2367E-01 -2.2209E-01 -2.1668E-01 -1.9868E-01 -1.9241E-01
-1.8989E-01 -1.8838E-01 -1.8720E-01 -1.8409E-01 -1.8318E-01 -1.8295E-01
-1.8146E-01 -1.7994E-01 -1.7199E-01 -1.7129E-01 -1.6712E-01 -1.6606E-01
-1.6331E-01 -1.6180E-01 -1.5985E-01 -1.5967E-01 -1.1109E-01 -9.2122E-02
-5.8084E-02 -4.4794E-02 2.2397E-02 7.2652E-02 8.8101E-02 1.1007E-01
1.8928E-01 2.0886E-01 2.5289E-01 2.6132E-01 2.7541E-01 2.9540E-01
3.0859E-01 3.2813E-01 3.3795E-01 3.5641E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 7.94E-04 7.92E-04 2.72E-03 4.14E-03 9.20E-03 1.09E-02 1.60E-02
2.92E-02
res: 1.69E-02 2.56E-02 1.21E-02 2.97E-02 4.03E-02 4.35E-02 4.32E-02
4.62E-02
res: 4.45E-02 3.21E-02 3.45E-02 9.62E-03 9.87E-03 3.65E-02 2.69E-02
2.95E-02
res: 1.78E-02 2.31E-02 3.25E-02 3.90E-02 5.04E-02 4.78E-02 3.99E-02
4.35E-02
res: 4.70E-02 4.36E-02 4.28E-02 4.94E-02 5.08E-02 4.86E-02 5.02E-02
4.90E-02
ene: -3.37E-01 -3.19E-01 -2.30E-01 -2.27E-01 -1.98E-01 -1.95E-01 -1.90E-01
-1.89E-01
ene: -1.87E-01 -1.85E-01 -1.83E-01 -1.82E-01 -1.79E-01 -1.78E-01 -1.72E-01
-1.70E-01
ene: -1.69E-01 -1.67E-01 -1.64E-01 -1.63E-01 -1.59E-01 -1.59E-01 -1.33E-01
-1.20E-01
ene: -1.85E-02 -9.03E-04 3.02E-02 7.00E-02 9.57E-02 1.16E-01 1.66E-01
1.97E-01
ene: 2.35E-01 2.47E-01 2.65E-01 2.81E-01 3.19E-01 3.42E-01 3.62E-01
3.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2136
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3722E-01 -3.1917E-01 -2.2989E-01 -2.2660E-01 -1.9811E-01 -1.9466E-01
-1.9040E-01 -1.8876E-01 -1.8667E-01 -1.8466E-01 -1.8289E-01 -1.8202E-01
-1.7866E-01 -1.7755E-01 -1.7195E-01 -1.6997E-01 -1.6867E-01 -1.6674E-01
-1.6400E-01 -1.6274E-01 -1.5948E-01 -1.5913E-01 -1.3331E-01 -1.1969E-01
-1.8473E-02 -9.0320E-04 3.0240E-02 7.0024E-02 9.5711E-02 1.1597E-01
1.6550E-01 1.9728E-01 2.3511E-01 2.4731E-01 2.6544E-01 2.8074E-01
3.1879E-01 3.4170E-01 3.6201E-01 3.7483E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 8.1230E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.3245E+00 el/bohr^3 at reduced coord. 0.9750 0.8600 0.7889
ETOT 3 -183.41667686992 -9.868E+00 5.712E-02 2.349E+04 3.426E-01
1.353E-01
scprqt: <Vxc>= -4.4717068E-01 hartree
findmin : lambda_predict 9.2700E-01 etotal_predict -1.8480711088E+02
scfcge: actual 3-0-2 4.9454E-01 -1.834166768699E+02 6.7426E+03
scfcge: predict 9.2700E-01 not close enough => continue minim.

ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 8.40E-04 2.31E-02 4.34E-02 3.65E-02 2.48E-02 2.15E-02 1.21E-02
1.07E-02
res: 1.46E-02 1.88E-02 2.33E-02 1.82E-02 1.43E-02 1.56E-02 4.92E-03
1.46E-02
res: 8.94E-03 6.17E-03 1.16E-02 3.29E-02 3.10E-02 7.27E-03 2.65E-02
3.46E-02
res: 3.29E-02 1.66E-02 1.13E-02 1.48E-02 2.01E-02 2.32E-02 1.25E-02
7.93E-03
res: 1.18E-02 1.04E-02 9.48E-03 4.25E-03 7.74E-03 4.39E-03 3.83E-03
5.12E-03
ene: -3.43E-01 -2.32E-01 -1.56E-01 -1.46E-01 -6.95E-02 -4.93E-02 8.50E-03
2.17E-02
ene: 5.39E-02 6.19E-02 8.89E-02 1.19E-01 1.29E-01 1.34E-01 1.56E-01
1.80E-01
ene: 1.91E-01 1.98E-01 2.05E-01 2.15E-01 2.23E-01 2.32E-01 2.35E-01
2.42E-01
ene: 2.52E-01 2.66E-01 2.84E-01 2.88E-01 2.93E-01 3.18E-01 3.39E-01
3.41E-01
ene: 3.48E-01 3.51E-01 3.72E-01 3.91E-01 4.03E-01 4.17E-01 4.29E-01
4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2316
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4264E-01 -2.3229E-01 -1.5552E-01 -1.4571E-01 -6.9527E-02 -4.9325E-02
8.5012E-03 2.1682E-02 5.3853E-02 6.1898E-02 8.8862E-02 1.1864E-01
1.2895E-01 1.3442E-01 1.5641E-01 1.7996E-01 1.9066E-01 1.9803E-01
2.0549E-01 2.1492E-01 2.2295E-01 2.3160E-01 2.3486E-01 2.4245E-01
2.5200E-01 2.6581E-01 2.8367E-01 2.8792E-01 2.9275E-01 3.1784E-01
3.3867E-01 3.4125E-01 3.4787E-01 3.5139E-01 3.7187E-01 3.9135E-01
4.0335E-01 4.1662E-01 4.2876E-01 4.6017E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 9.27E-04 1.88E-02 4.21E-02 3.60E-02 3.15E-02 2.13E-02 2.06E-02
1.80E-02
res: 1.94E-02 7.30E-03 1.29E-02 8.54E-03 1.60E-02 1.39E-02 8.58E-03
5.86E-03
res: 1.68E-02 7.64E-03 2.01E-02 6.09E-03 4.94E-03 1.06E-02 2.84E-02
3.41E-02
res: 2.31E-02 2.72E-02 1.68E-02 9.13E-03 2.18E-02 1.67E-02 1.14E-02
8.61E-03
res: 9.52E-03 1.16E-02 1.05E-02 5.32E-03 6.37E-03 3.86E-03 5.02E-03
6.00E-03
ene: -3.37E-01 -2.42E-01 -1.65E-01 -1.43E-01 -7.18E-02 -3.63E-02 -1.63E-02
3.58E-02
ene: 6.54E-02 8.46E-02 8.67E-02 1.22E-01 1.27E-01 1.40E-01 1.54E-01
1.74E-01
ene: 1.86E-01 1.94E-01 2.07E-01 2.09E-01 2.21E-01 2.26E-01 2.39E-01
2.51E-01
ene: 2.54E-01 2.66E-01 2.82E-01 2.90E-01 2.95E-01 3.13E-01 3.30E-01
3.33E-01
ene: 3.47E-01 3.51E-01 3.81E-01 3.92E-01 3.98E-01 4.03E-01 4.32E-01
4.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2328
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3651E-01 -2.4197E-01 -1.6510E-01 -1.4285E-01 -7.1752E-02 -3.6314E-02
-1.6341E-02 3.5791E-02 6.5431E-02 8.4591E-02 8.6734E-02 1.2249E-01
1.2697E-01 1.4050E-01 1.5408E-01 1.7387E-01 1.8578E-01 1.9432E-01
2.0686E-01 2.0925E-01 2.2075E-01 2.2636E-01 2.3858E-01 2.5116E-01
2.5415E-01 2.6554E-01 2.8152E-01 2.8962E-01 2.9520E-01 3.1287E-01
3.2973E-01 3.3269E-01 3.4733E-01 3.5091E-01 3.8077E-01 3.9250E-01
3.9763E-01 4.0311E-01 4.3212E-01 4.4704E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 1.16E-03 1.05E-02 4.04E-02 3.44E-02 3.21E-02 2.38E-02 1.71E-02
1.53E-02
res: 9.22E-03 1.33E-02 1.31E-02 1.53E-02 7.48E-03 7.58E-03 1.51E-02
1.29E-02
res: 1.23E-02 9.72E-03 5.37E-03 7.41E-03 3.29E-03 1.07E-02 3.25E-02
3.21E-02
res: 2.62E-02 2.02E-02 2.09E-02 9.24E-03 1.81E-02 1.14E-02 1.26E-02
1.01E-02
res: 6.76E-03 1.14E-02 5.98E-03 1.11E-02 1.01E-02 5.32E-03 7.12E-03
6.96E-03
ene: -3.24E-01 -2.62E-01 -1.66E-01 -1.40E-01 -8.80E-02 -4.70E-02 6.70E-03
5.24E-02
ene: 7.87E-02 7.95E-02 1.09E-01 1.23E-01 1.33E-01 1.45E-01 1.50E-01
1.64E-01
ene: 1.75E-01 1.94E-01 2.00E-01 2.05E-01 2.19E-01 2.22E-01 2.46E-01
2.58E-01
ene: 2.60E-01 2.65E-01 2.80E-01 2.87E-01 2.97E-01 3.17E-01 3.20E-01
3.27E-01
ene: 3.44E-01 3.57E-01 3.80E-01 3.85E-01 3.92E-01 4.04E-01 4.29E-01
4.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2340
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2443E-01 -2.6175E-01 -1.6594E-01 -1.4029E-01 -8.8010E-02 -4.6982E-02
6.6958E-03 5.2442E-02 7.8711E-02 7.9507E-02 1.0906E-01 1.2277E-01
1.3312E-01 1.4499E-01 1.4997E-01 1.6399E-01 1.7534E-01 1.9443E-01
2.0040E-01 2.0537E-01 2.1885E-01 2.2247E-01 2.4560E-01 2.5770E-01
2.5962E-01 2.6540E-01 2.7955E-01 2.8652E-01 2.9733E-01 3.1682E-01
3.1999E-01 3.2671E-01 3.4392E-01 3.5650E-01 3.7956E-01 3.8509E-01
3.9193E-01 4.0386E-01 4.2903E-01 4.4382E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 1.87E-03 4.40E-03 3.83E-02 3.70E-02 2.96E-02 2.58E-02 1.46E-02
1.15E-02
res: 1.56E-02 1.55E-02 1.09E-02 1.38E-02 8.66E-03 1.51E-02 7.43E-03
8.79E-03
res: 9.85E-03 1.14E-02 5.16E-03 4.03E-03 4.49E-03 7.24E-03 3.34E-02
3.28E-02
res: 2.37E-02 2.19E-02 1.63E-02 1.05E-02 1.06E-02 1.40E-02 1.06E-02
9.88E-03
res: 9.62E-03 9.65E-03 9.43E-03 1.22E-02 8.90E-03 6.12E-03 6.88E-03
4.70E-03
ene: -3.07E-01 -2.85E-01 -1.58E-01 -1.46E-01 -8.78E-02 -7.15E-02 4.82E-02
6.20E-02
ene: 7.35E-02 8.13E-02 1.21E-01 1.23E-01 1.35E-01 1.38E-01 1.51E-01
1.61E-01
ene: 1.71E-01 1.83E-01 2.01E-01 2.03E-01 2.18E-01 2.20E-01 2.53E-01
2.59E-01
ene: 2.65E-01 2.70E-01 2.75E-01 2.77E-01 3.03E-01 3.08E-01 3.27E-01
3.34E-01
ene: 3.44E-01 3.59E-01 3.76E-01 3.82E-01 3.91E-01 3.97E-01 4.10E-01
4.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2352
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0695E-01 -2.8521E-01 -1.5772E-01 -1.4606E-01 -8.7751E-02 -7.1504E-02
4.8220E-02 6.2000E-02 7.3503E-02 8.1349E-02 1.2085E-01 1.2303E-01
1.3549E-01 1.3764E-01 1.5142E-01 1.6143E-01 1.7072E-01 1.8280E-01
2.0123E-01 2.0338E-01 2.1778E-01 2.1972E-01 2.5327E-01 2.5879E-01
2.6526E-01 2.7005E-01 2.7536E-01 2.7687E-01 3.0273E-01 3.0781E-01
3.2676E-01 3.3436E-01 3.4448E-01 3.5902E-01 3.7585E-01 3.8237E-01
3.9062E-01 3.9728E-01 4.0999E-01 4.2450E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 1.33E-03 2.78E-02 4.28E-02 3.70E-02 3.30E-02 2.44E-02 1.58E-02
1.46E-02
res: 1.07E-02 1.60E-02 1.15E-02 1.31E-02 2.39E-02 9.02E-03 7.47E-03
9.73E-03
res: 7.05E-03 9.62E-03 8.05E-03 2.09E-03 1.27E-02 3.75E-02 3.42E-02
3.76E-02
res: 2.87E-02 2.25E-02 1.44E-02 9.83E-03 1.94E-02 1.86E-02 2.44E-02
1.15E-02
res: 1.52E-02 6.23E-03 1.11E-02 6.00E-03 9.50E-03 9.23E-03 8.74E-03
4.47E-03
ene: -3.27E-01 -2.19E-01 -1.46E-01 -1.37E-01 -6.12E-02 -4.73E-02 -6.43E-03
1.84E-02
ene: 2.75E-02 4.07E-02 6.44E-02 9.85E-02 1.06E-01 1.44E-01 1.57E-01
1.69E-01
ene: 1.81E-01 1.92E-01 2.01E-01 2.15E-01 2.22E-01 2.34E-01 2.41E-01
2.49E-01
ene: 2.50E-01 2.60E-01 2.76E-01 2.83E-01 3.01E-01 3.24E-01 3.27E-01
3.40E-01
ene: 3.48E-01 3.55E-01 3.59E-01 3.87E-01 4.04E-01 4.30E-01 4.51E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2364
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2726E-01 -2.1934E-01 -1.4554E-01 -1.3714E-01 -6.1165E-02 -4.7334E-02
-6.4254E-03 1.8388E-02 2.7516E-02 4.0735E-02 6.4411E-02 9.8511E-02
1.0585E-01 1.4361E-01 1.5737E-01 1.6852E-01 1.8059E-01 1.9162E-01
2.0111E-01 2.1527E-01 2.2241E-01 2.3413E-01 2.4054E-01 2.4928E-01
2.5029E-01 2.6048E-01 2.7592E-01 2.8289E-01 3.0142E-01 3.2390E-01
3.2727E-01 3.3990E-01 3.4809E-01 3.5549E-01 3.5911E-01 3.8745E-01
4.0358E-01 4.3036E-01 4.5109E-01 4.6271E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 1.75E-03 2.37E-02 4.28E-02 3.79E-02 3.12E-02 2.44E-02 1.83E-02
1.73E-02
res: 2.00E-02 9.08E-03 1.31E-02 2.11E-02 1.40E-02 1.09E-02 6.62E-03
1.06E-02
res: 8.67E-03 8.59E-03 8.29E-03 3.33E-03 1.25E-02 3.26E-02 3.44E-02
3.61E-02
res: 2.43E-02 2.19E-02 2.01E-02 1.35E-02 1.76E-02 1.96E-02 1.56E-02
1.39E-02
res: 1.36E-02 9.94E-03 6.93E-03 9.06E-03 9.13E-03 7.32E-03 1.24E-02
5.49E-03
ene: -3.21E-01 -2.29E-01 -1.54E-01 -1.35E-01 -6.33E-02 -2.67E-02 -2.00E-02
-4.35E-03
ene: 3.97E-02 5.42E-02 8.70E-02 9.66E-02 1.09E-01 1.41E-01 1.52E-01
1.71E-01
ene: 1.80E-01 1.89E-01 2.02E-01 2.12E-01 2.22E-01 2.28E-01 2.39E-01
2.51E-01
ene: 2.55E-01 2.65E-01 2.75E-01 2.82E-01 3.03E-01 3.21E-01 3.28E-01
3.37E-01
ene: 3.47E-01 3.55E-01 3.76E-01 3.89E-01 4.03E-01 4.28E-01 4.39E-01
4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2376
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2121E-01 -2.2879E-01 -1.5422E-01 -1.3469E-01 -6.3279E-02 -2.6681E-02
-2.0033E-02 -4.3456E-03 3.9677E-02 5.4228E-02 8.7020E-02 9.6639E-02
1.0879E-01 1.4096E-01 1.5249E-01 1.7067E-01 1.7953E-01 1.8940E-01
2.0162E-01 2.1229E-01 2.2188E-01 2.2821E-01 2.3903E-01 2.5143E-01
2.5548E-01 2.6526E-01 2.7479E-01 2.8220E-01 3.0285E-01 3.2148E-01
3.2754E-01 3.3670E-01 3.4747E-01 3.5479E-01 3.7563E-01 3.8862E-01
4.0315E-01 4.2808E-01 4.3871E-01 4.6442E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 2.40E-03 1.55E-02 3.96E-02 3.77E-02 3.09E-02 2.85E-02 1.88E-02
1.37E-02
res: 1.38E-02 1.52E-02 1.24E-02 1.22E-02 1.31E-02 1.31E-02 9.66E-03
1.20E-02
res: 6.66E-03 7.90E-03 7.73E-03 8.60E-03 1.50E-02 8.34E-03 3.55E-02
3.34E-02
res: 2.45E-02 1.97E-02 1.73E-02 1.99E-02 1.80E-02 1.73E-02 1.43E-02
1.33E-02
res: 1.25E-02 1.02E-02 9.28E-03 8.47E-03 6.88E-03 6.90E-03 7.09E-03
9.05E-03
ene: -3.09E-01 -2.48E-01 -1.55E-01 -1.33E-01 -7.49E-02 -4.09E-02 -9.09E-03
1.38E-02
ene: 2.99E-02 7.52E-02 9.80E-02 1.09E-01 1.12E-01 1.40E-01 1.49E-01
1.59E-01
ene: 1.78E-01 1.87E-01 1.99E-01 2.06E-01 2.22E-01 2.25E-01 2.40E-01
2.55E-01
ene: 2.61E-01 2.70E-01 2.73E-01 2.80E-01 3.06E-01 3.24E-01 3.28E-01
3.34E-01
ene: 3.45E-01 3.57E-01 3.75E-01 3.86E-01 4.10E-01 4.26E-01 4.33E-01
4.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2388
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0938E-01 -2.4794E-01 -1.5509E-01 -1.3278E-01 -7.4862E-02 -4.0909E-02
-9.0879E-03 1.3799E-02 2.9927E-02 7.5151E-02 9.7956E-02 1.0937E-01
1.1158E-01 1.4025E-01 1.4944E-01 1.5939E-01 1.7802E-01 1.8707E-01
1.9875E-01 2.0636E-01 2.2197E-01 2.2530E-01 2.4042E-01 2.5488E-01
2.6089E-01 2.6960E-01 2.7317E-01 2.8044E-01 3.0604E-01 3.2397E-01
3.2821E-01 3.3419E-01 3.4529E-01 3.5748E-01 3.7489E-01 3.8641E-01
4.0984E-01 4.2588E-01 4.3298E-01 4.5074E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 4.02E-03 7.81E-03 3.82E-02 3.70E-02 2.92E-02 2.75E-02 1.64E-02
1.29E-02
res: 1.53E-02 1.27E-02 1.34E-02 1.07E-02 1.37E-02 1.09E-02 9.76E-03
1.35E-02
res: 6.54E-03 5.50E-03 1.09E-02 1.12E-02 3.93E-03 4.70E-03 3.29E-02
3.09E-02
res: 2.36E-02 2.21E-02 1.85E-02 1.84E-02 1.62E-02 1.55E-02 1.33E-02
1.24E-02
res: 1.32E-02 1.18E-02 8.57E-03 7.11E-03 9.59E-03 8.41E-03 4.60E-03
3.38E-03
ene: -2.92E-01 -2.71E-01 -1.48E-01 -1.38E-01 -7.53E-02 -6.19E-02 1.25E-03
1.54E-02
ene: 4.96E-02 7.29E-02 1.08E-01 1.16E-01 1.21E-01 1.34E-01 1.48E-01
1.51E-01
ene: 1.79E-01 1.83E-01 1.94E-01 1.97E-01 2.23E-01 2.25E-01 2.48E-01
2.56E-01
ene: 2.63E-01 2.67E-01 2.76E-01 2.78E-01 3.10E-01 3.16E-01 3.34E-01
3.38E-01
ene: 3.50E-01 3.54E-01 3.73E-01 3.82E-01 4.07E-01 4.17E-01 4.28E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2400
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9222E-01 -2.7089E-01 -1.4765E-01 -1.3761E-01 -7.5265E-02 -6.1857E-02
1.2511E-03 1.5441E-02 4.9564E-02 7.2927E-02 1.0788E-01 1.1568E-01
1.2059E-01 1.3434E-01 1.4832E-01 1.5126E-01 1.7947E-01 1.8306E-01
1.9408E-01 1.9748E-01 2.2313E-01 2.2458E-01 2.4823E-01 2.5599E-01
2.6323E-01 2.6662E-01 2.7570E-01 2.7826E-01 3.1025E-01 3.1603E-01
3.3365E-01 3.3829E-01 3.4983E-01 3.5443E-01 3.7327E-01 3.8236E-01
4.0736E-01 4.1712E-01 4.2841E-01 4.2915E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 3.14E-03 3.79E-02 4.15E-02 4.08E-02 2.98E-02 2.97E-02 2.19E-02
2.38E-02
res: 1.41E-02 1.05E-02 1.40E-02 9.01E-03 1.43E-02 1.24E-02 9.55E-03
4.88E-03
res: 7.77E-03 7.66E-03 6.17E-03 3.95E-03 1.08E-02 3.86E-02 3.49E-02
3.48E-02
res: 4.08E-02 2.02E-02 1.76E-02 1.57E-02 1.21E-02 1.10E-02 1.99E-02
2.55E-02
res: 2.23E-02 8.32E-03 1.21E-02 1.17E-02 1.19E-02 8.80E-03 6.48E-03
5.03E-03
ene: -2.97E-01 -1.94E-01 -1.48E-01 -1.25E-01 -7.56E-02 -3.61E-02 -2.49E-02
-2.61E-03
ene: 2.22E-02 4.15E-02 5.73E-02 7.56E-02 8.74E-02 1.16E-01 1.34E-01
1.53E-01
ene: 1.60E-01 1.91E-01 1.93E-01 2.15E-01 2.30E-01 2.33E-01 2.44E-01
2.46E-01
ene: 2.50E-01 2.55E-01 2.59E-01 2.78E-01 3.10E-01 3.22E-01 3.31E-01
3.34E-01
ene: 3.40E-01 3.50E-01 3.57E-01 3.74E-01 3.86E-01 4.16E-01 4.36E-01
4.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2412
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9706E-01 -1.9436E-01 -1.4845E-01 -1.2472E-01 -7.5567E-02 -3.6130E-02
-2.4884E-02 -2.6106E-03 2.2182E-02 4.1500E-02 5.7317E-02 7.5601E-02
8.7422E-02 1.1577E-01 1.3386E-01 1.5333E-01 1.6037E-01 1.9136E-01
1.9267E-01 2.1538E-01 2.2960E-01 2.3344E-01 2.4351E-01 2.4592E-01
2.5018E-01 2.5488E-01 2.5928E-01 2.7754E-01 3.0971E-01 3.2191E-01
3.3091E-01 3.3381E-01 3.3970E-01 3.5036E-01 3.5674E-01 3.7364E-01
3.8611E-01 4.1630E-01 4.3581E-01 4.8981E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 4.02E-03 3.46E-02 4.16E-02 4.15E-02 2.86E-02 2.95E-02 1.98E-02
2.32E-02
res: 9.93E-03 1.11E-02 1.34E-02 1.54E-02 1.56E-02 1.43E-02 6.50E-03
1.32E-02
res: 8.65E-03 7.18E-03 9.46E-03 5.80E-03 9.52E-03 3.85E-02 3.26E-02
3.46E-02
res: 3.91E-02 1.17E-02 2.16E-02 1.84E-02 1.85E-02 1.83E-02 1.82E-02
2.04E-02
res: 1.66E-02 1.45E-02 9.15E-03 1.15E-02 1.11E-02 8.68E-03 6.94E-03
9.34E-03
ene: -2.91E-01 -2.03E-01 -1.47E-01 -1.31E-01 -6.83E-02 -3.85E-02 -2.58E-02
-1.55E-02
ene: 2.47E-02 5.07E-02 6.70E-02 7.07E-02 9.19E-02 1.15E-01 1.31E-01
1.58E-01
ene: 1.63E-01 1.90E-01 1.96E-01 2.16E-01 2.23E-01 2.34E-01 2.39E-01
2.49E-01
ene: 2.54E-01 2.61E-01 2.63E-01 2.78E-01 3.12E-01 3.25E-01 3.29E-01
3.36E-01
ene: 3.42E-01 3.56E-01 3.62E-01 3.70E-01 3.96E-01 4.35E-01 4.49E-01
4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2424
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9124E-01 -2.0337E-01 -1.4704E-01 -1.3127E-01 -6.8257E-02 -3.8528E-02
-2.5814E-02 -1.5550E-02 2.4662E-02 5.0736E-02 6.6969E-02 7.0749E-02
9.1936E-02 1.1528E-01 1.3127E-01 1.5848E-01 1.6340E-01 1.9037E-01
1.9582E-01 2.1588E-01 2.2271E-01 2.3398E-01 2.3873E-01 2.4855E-01
2.5375E-01 2.6069E-01 2.6255E-01 2.7788E-01 3.1151E-01 3.2472E-01
3.2886E-01 3.3649E-01 3.4164E-01 3.5558E-01 3.6245E-01 3.6950E-01
3.9612E-01 4.3472E-01 4.4855E-01 4.5422E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 5.95E-03 2.70E-02 4.17E-02 4.20E-02 2.89E-02 2.66E-02 2.14E-02
2.15E-02
res: 9.60E-03 1.69E-02 1.14E-02 1.64E-02 1.53E-02 1.37E-02 9.48E-03
8.68E-03
res: 8.91E-03 8.14E-03 1.05E-02 7.24E-03 7.45E-03 2.34E-02 2.92E-02
3.37E-02
res: 3.74E-02 1.05E-02 2.15E-02 2.30E-02 2.09E-02 1.75E-02 1.75E-02
1.73E-02
res: 1.57E-02 1.38E-02 1.27E-02 7.83E-03 8.35E-03 9.76E-03 5.64E-03
9.85E-03
ene: -2.80E-01 -2.21E-01 -1.43E-01 -1.33E-01 -6.09E-02 -4.96E-02 -4.41E-02
-2.27E-03
ene: 1.97E-02 5.23E-02 7.04E-02 7.96E-02 1.01E-01 1.27E-01 1.29E-01
1.57E-01
ene: 1.68E-01 1.85E-01 1.97E-01 2.07E-01 2.25E-01 2.35E-01 2.38E-01
2.51E-01
ene: 2.59E-01 2.61E-01 2.70E-01 2.78E-01 3.15E-01 3.26E-01 3.27E-01
3.35E-01
ene: 3.44E-01 3.61E-01 3.70E-01 3.94E-01 3.98E-01 4.31E-01 4.48E-01
4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2436
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7989E-01 -2.2132E-01 -1.4341E-01 -1.3291E-01 -6.0901E-02 -4.9608E-02
-4.4082E-02 -2.2705E-03 1.9680E-02 5.2328E-02 7.0429E-02 7.9611E-02
1.0076E-01 1.2652E-01 1.2945E-01 1.5651E-01 1.6840E-01 1.8527E-01
1.9717E-01 2.0692E-01 2.2528E-01 2.3458E-01 2.3837E-01 2.5065E-01
2.5916E-01 2.6128E-01 2.6975E-01 2.7809E-01 3.1489E-01 3.2552E-01
3.2683E-01 3.3524E-01 3.4415E-01 3.6140E-01 3.6972E-01 3.9369E-01
3.9846E-01 4.3072E-01 4.4751E-01 4.6178E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 9.63E-03 1.70E-02 4.19E-02 4.19E-02 2.93E-02 2.96E-02 1.91E-02
1.55E-02
res: 1.37E-02 1.67E-02 1.20E-02 1.31E-02 1.44E-02 1.19E-02 9.15E-03
1.15E-02
res: 8.77E-03 8.29E-03 9.40E-03 8.72E-03 9.38E-03 5.20E-03 2.32E-02
2.94E-02
res: 2.51E-02 2.71E-02 2.50E-02 2.55E-02 2.10E-02 1.88E-02 1.55E-02
1.56E-02
res: 1.55E-02 1.33E-02 9.41E-03 7.26E-03 1.24E-02 1.07E-02 7.73E-03
5.85E-03
ene: -2.63E-01 -2.43E-01 -1.38E-01 -1.34E-01 -6.50E-02 -6.04E-02 -3.47E-02
-1.45E-02
ene: 2.67E-02 4.13E-02 8.17E-02 9.34E-02 1.05E-01 1.29E-01 1.39E-01
1.49E-01
ene: 1.73E-01 1.78E-01 1.97E-01 1.99E-01 2.29E-01 2.32E-01 2.43E-01
2.49E-01
ene: 2.62E-01 2.62E-01 2.75E-01 2.77E-01 3.19E-01 3.22E-01 3.29E-01
3.32E-01
ene: 3.48E-01 3.60E-01 3.79E-01 3.88E-01 4.18E-01 4.34E-01 4.44E-01
4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2448
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6346E-01 -2.4304E-01 -1.3777E-01 -1.3356E-01 -6.5024E-02 -6.0361E-02
-3.4658E-02 -1.4452E-02 2.6694E-02 4.1318E-02 8.1714E-02 9.3391E-02
1.0506E-01 1.2895E-01 1.3917E-01 1.4867E-01 1.7293E-01 1.7830E-01
1.9660E-01 1.9892E-01 2.2862E-01 2.3152E-01 2.4312E-01 2.4921E-01
2.6214E-01 2.6234E-01 2.7508E-01 2.7748E-01 3.1887E-01 3.2242E-01
3.2876E-01 3.3207E-01 3.4796E-01 3.6015E-01 3.7946E-01 3.8827E-01
4.1835E-01 4.3370E-01 4.4415E-01 4.7366E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 9.34E-03 3.11E-02 4.52E-02 4.34E-02 3.66E-02 2.90E-02 3.02E-02
2.36E-02
res: 2.07E-02 1.05E-02 1.17E-02 1.32E-02 1.11E-02 1.38E-02 7.98E-03
5.78E-03
res: 4.58E-03 3.86E-03 7.49E-03 4.20E-03 5.28E-03 2.54E-02 4.21E-02
3.14E-02
res: 3.61E-02 2.43E-02 1.63E-02 1.72E-02 1.11E-02 5.36E-03 2.08E-02
2.30E-02
res: 1.90E-02 1.64E-02 1.54E-02 1.31E-02 1.41E-02 1.08E-02 5.70E-03
5.36E-03
ene: -2.53E-01 -1.99E-01 -1.59E-01 -1.25E-01 -5.63E-02 -4.76E-02 -4.01E-02
-3.93E-04
ene: 2.53E-02 3.22E-02 5.25E-02 6.42E-02 9.19E-02 9.96E-02 1.17E-01
1.28E-01
ene: 1.53E-01 1.70E-01 1.96E-01 2.06E-01 2.36E-01 2.39E-01 2.43E-01
2.45E-01
ene: 2.48E-01 2.49E-01 2.54E-01 2.67E-01 3.15E-01 3.18E-01 3.38E-01
3.43E-01
ene: 3.46E-01 3.49E-01 3.56E-01 3.59E-01 3.65E-01 3.80E-01 4.59E-01
4.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2460
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5335E-01 -1.9932E-01 -1.5860E-01 -1.2457E-01 -5.6291E-02 -4.7582E-02
-4.0079E-02 -3.9292E-04 2.5339E-02 3.2239E-02 5.2549E-02 6.4165E-02
9.1852E-02 9.9630E-02 1.1684E-01 1.2801E-01 1.5269E-01 1.6960E-01
1.9638E-01 2.0567E-01 2.3605E-01 2.3902E-01 2.4289E-01 2.4459E-01
2.4782E-01 2.4917E-01 2.5449E-01 2.6736E-01 3.1486E-01 3.1820E-01
3.3831E-01 3.4345E-01 3.4640E-01 3.4940E-01 3.5597E-01 3.5946E-01
3.6482E-01 3.8029E-01 4.5855E-01 4.9695E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 1.08E-02 3.43E-02 4.39E-02 4.41E-02 2.74E-02 3.26E-02 2.51E-02
2.99E-02
res: 1.17E-02 1.05E-02 1.03E-02 1.35E-02 1.56E-02 1.04E-02 1.51E-02
7.81E-03
res: 5.64E-03 6.49E-03 6.67E-03 7.13E-03 5.99E-03 2.79E-02 4.12E-02
3.33E-02
res: 2.91E-02 2.74E-02 1.48E-02 1.86E-02 1.20E-02 1.35E-02 2.22E-02
2.14E-02
res: 2.05E-02 1.71E-02 1.47E-02 1.05E-02 1.25E-02 1.05E-02 7.92E-03
5.92E-03
ene: -2.48E-01 -1.95E-01 -1.67E-01 -1.32E-01 -6.35E-02 -4.12E-02 -3.76E-02
3.17E-03
ene: 6.88E-03 4.24E-02 4.84E-02 7.39E-02 7.69E-02 9.99E-02 1.20E-01
1.39E-01
ene: 1.62E-01 1.76E-01 1.96E-01 2.04E-01 2.35E-01 2.41E-01 2.44E-01
2.45E-01
ene: 2.49E-01 2.53E-01 2.56E-01 2.68E-01 3.18E-01 3.23E-01 3.37E-01
3.41E-01
ene: 3.47E-01 3.48E-01 3.60E-01 3.72E-01 3.74E-01 4.06E-01 4.63E-01
4.81E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2472
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4794E-01 -1.9466E-01 -1.6749E-01 -1.3217E-01 -6.3538E-02 -4.1227E-02
-3.7563E-02 3.1721E-03 6.8825E-03 4.2426E-02 4.8358E-02 7.3881E-02
7.6928E-02 9.9945E-02 1.2045E-01 1.3913E-01 1.6220E-01 1.7591E-01
1.9592E-01 2.0365E-01 2.3498E-01 2.4120E-01 2.4363E-01 2.4482E-01
2.4931E-01 2.5285E-01 2.5566E-01 2.6778E-01 3.1842E-01 3.2295E-01
3.3734E-01 3.4078E-01 3.4716E-01 3.4788E-01 3.6031E-01 3.7231E-01
3.7397E-01 4.0589E-01 4.6328E-01 4.8099E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 1.64E-02 4.14E-02 3.72E-02 4.47E-02 2.79E-02 2.62E-02 2.56E-02
2.70E-02
res: 1.15E-02 1.04E-02 1.47E-02 1.20E-02 1.19E-02 1.12E-02 1.20E-02
1.26E-02
res: 9.67E-03 1.22E-02 6.40E-03 1.15E-02 6.07E-03 3.20E-02 3.78E-02
3.62E-02
res: 2.32E-02 2.40E-02 1.25E-02 1.51E-02 2.38E-02 2.22E-02 2.10E-02
2.04E-02
res: 1.86E-02 1.60E-02 1.33E-02 1.13E-02 9.26E-03 7.23E-03 6.93E-03
7.99E-03
ene: -2.37E-01 -1.86E-01 -1.84E-01 -1.44E-01 -6.54E-02 -3.60E-02 -3.07E-02
-1.22E-02
ene: 7.39E-03 3.12E-02 3.96E-02 7.36E-02 8.68E-02 1.08E-01 1.34E-01
1.46E-01
ene: 1.70E-01 1.81E-01 1.91E-01 1.99E-01 2.36E-01 2.42E-01 2.45E-01
2.48E-01
ene: 2.51E-01 2.55E-01 2.60E-01 2.69E-01 3.23E-01 3.27E-01 3.33E-01
3.36E-01
ene: 3.49E-01 3.63E-01 3.71E-01 3.92E-01 3.97E-01 4.32E-01 4.36E-01
4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2484
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3738E-01 -1.8609E-01 -1.8360E-01 -1.4403E-01 -6.5404E-02 -3.6023E-02
-3.0669E-02 -1.2218E-02 7.3931E-03 3.1221E-02 3.9631E-02 7.3633E-02
8.6797E-02 1.0826E-01 1.3414E-01 1.4637E-01 1.6987E-01 1.8128E-01
1.9078E-01 1.9918E-01 2.3575E-01 2.4245E-01 2.4488E-01 2.4837E-01
2.5132E-01 2.5517E-01 2.5978E-01 2.6852E-01 3.2335E-01 3.2675E-01
3.3311E-01 3.3604E-01 3.4905E-01 3.6323E-01 3.7106E-01 3.9249E-01
3.9721E-01 4.3212E-01 4.3579E-01 4.6023E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 2.49E-02 3.45E-02 4.24E-02 4.43E-02 2.75E-02 2.40E-02 2.41E-02
1.42E-02
res: 2.05E-02 1.86E-02 1.45E-02 1.20E-02 1.44E-02 1.04E-02 1.18E-02
9.86E-03
res: 1.06E-02 7.95E-03 9.37E-03 6.60E-03 1.65E-02 2.69E-02 3.58E-02
3.63E-02
res: 2.13E-02 1.97E-02 1.27E-02 1.14E-02 2.82E-02 2.71E-02 2.23E-02
2.08E-02
res: 1.53E-02 1.38E-02 1.41E-02 1.40E-02 6.04E-03 4.57E-03 4.97E-03
6.19E-03
ene: -2.22E-01 -2.04E-01 -1.73E-01 -1.59E-01 -5.87E-02 -4.53E-02 -2.09E-02
-8.85E-03
ene: -9.88E-04 1.62E-02 3.90E-02 5.56E-02 1.15E-01 1.29E-01 1.35E-01
1.43E-01
ene: 1.76E-01 1.82E-01 1.86E-01 1.92E-01 2.38E-01 2.41E-01 2.48E-01
2.50E-01
ene: 2.54E-01 2.57E-01 2.65E-01 2.68E-01 3.27E-01 3.28E-01 3.30E-01
3.32E-01
ene: 3.62E-01 3.80E-01 3.87E-01 4.01E-01 4.11E-01 4.14E-01 4.31E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2496
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2219E-01 -2.0357E-01 -1.7325E-01 -1.5856E-01 -5.8671E-02 -4.5343E-02
-2.0886E-02 -8.8455E-03 -9.8801E-04 1.6157E-02 3.9002E-02 5.5581E-02
1.1531E-01 1.2948E-01 1.3454E-01 1.4294E-01 1.7622E-01 1.8241E-01
1.8625E-01 1.9190E-01 2.3819E-01 2.4116E-01 2.4797E-01 2.5048E-01
2.5412E-01 2.5704E-01 2.6546E-01 2.6838E-01 3.2703E-01 3.2832E-01
3.3009E-01 3.3173E-01 3.6212E-01 3.8049E-01 3.8661E-01 4.0083E-01
4.1066E-01 4.1442E-01 4.3079E-01 4.4258E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 8.90E-04 1.49E-02 4.26E-02 3.85E-02 2.85E-02 1.89E-02 1.73E-02
1.16E-02
res: 1.94E-02 8.57E-03 1.84E-02 1.85E-02 1.11E-02 1.53E-02 1.14E-02
1.09E-02
res: 6.79E-03 1.24E-02 8.37E-03 4.00E-03 6.55E-03 1.27E-02 3.67E-02
3.90E-02
res: 2.28E-02 2.54E-02 1.92E-02 9.45E-03 1.62E-02 2.00E-02 1.41E-02
1.39E-02
res: 7.46E-03 8.59E-03 1.15E-02 7.97E-03 4.96E-03 6.19E-03 8.54E-03
6.86E-03
ene: -3.37E-01 -2.48E-01 -1.55E-01 -1.33E-01 -7.66E-02 -4.10E-02 -1.27E-02
3.55E-02
ene: 6.24E-02 7.67E-02 8.53E-02 1.21E-01 1.25E-01 1.39E-01 1.52E-01
1.80E-01
ene: 1.82E-01 1.97E-01 2.02E-01 2.11E-01 2.14E-01 2.29E-01 2.36E-01
2.45E-01
ene: 2.58E-01 2.64E-01 2.80E-01 2.95E-01 2.99E-01 3.21E-01 3.33E-01
3.41E-01
ene: 3.49E-01 3.56E-01 3.78E-01 3.89E-01 3.97E-01 4.21E-01 4.40E-01
4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2508
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3738E-01 -2.4844E-01 -1.5464E-01 -1.3286E-01 -7.6555E-02 -4.0955E-02
-1.2735E-02 3.5478E-02 6.2432E-02 7.6720E-02 8.5331E-02 1.2091E-01
1.2480E-01 1.3858E-01 1.5209E-01 1.7957E-01 1.8231E-01 1.9650E-01
2.0239E-01 2.1076E-01 2.1363E-01 2.2939E-01 2.3584E-01 2.4513E-01
2.5834E-01 2.6410E-01 2.7999E-01 2.9541E-01 2.9851E-01 3.2102E-01
3.3332E-01 3.4068E-01 3.4926E-01 3.5611E-01 3.7849E-01 3.8856E-01
3.9733E-01 4.2077E-01 4.4006E-01 4.7009E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 1.07E-03 1.46E-02 4.06E-02 3.75E-02 2.05E-02 2.58E-02 1.97E-02
1.33E-02
res: 1.82E-02 7.94E-03 1.42E-02 1.62E-02 1.36E-02 1.60E-02 9.51E-03
1.14E-02
res: 1.01E-02 5.95E-03 9.81E-03 1.21E-02 7.89E-03 1.61E-02 2.10E-02
3.70E-02
res: 2.58E-02 2.46E-02 9.25E-03 1.73E-02 1.79E-02 1.40E-02 1.63E-02
1.13E-02
res: 9.14E-03 8.54E-03 8.91E-03 8.21E-03 6.67E-03 4.59E-03 6.09E-03
7.11E-03
ene: -3.31E-01 -2.51E-01 -1.78E-01 -1.29E-01 -7.97E-02 -2.73E-02 1.66E-03
2.83E-02
ene: 6.37E-02 8.27E-02 9.70E-02 1.17E-01 1.28E-01 1.45E-01 1.51E-01
1.71E-01
ene: 1.79E-01 1.94E-01 2.03E-01 2.05E-01 2.14E-01 2.22E-01 2.39E-01
2.51E-01
ene: 2.61E-01 2.63E-01 2.79E-01 2.95E-01 3.02E-01 3.16E-01 3.30E-01
3.39E-01
ene: 3.47E-01 3.53E-01 3.78E-01 3.90E-01 3.95E-01 4.01E-01 4.31E-01
4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2520
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3135E-01 -2.5113E-01 -1.7754E-01 -1.2894E-01 -7.9710E-02 -2.7258E-02
1.6649E-03 2.8278E-02 6.3692E-02 8.2710E-02 9.7025E-02 1.1657E-01
1.2835E-01 1.4487E-01 1.5115E-01 1.7112E-01 1.7853E-01 1.9412E-01
2.0267E-01 2.0482E-01 2.1396E-01 2.2211E-01 2.3902E-01 2.5130E-01
2.6076E-01 2.6343E-01 2.7897E-01 2.9527E-01 3.0191E-01 3.1574E-01
3.3032E-01 3.3900E-01 3.4697E-01 3.5257E-01 3.7833E-01 3.8973E-01
3.9482E-01 4.0077E-01 4.3120E-01 4.7331E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 1.58E-03 1.08E-02 3.53E-02 3.80E-02 2.70E-02 2.52E-02 1.52E-02
1.29E-02
res: 1.37E-02 1.42E-02 1.46E-02 1.67E-02 1.10E-02 1.41E-02 8.42E-03
1.06E-02
res: 1.07E-02 1.01E-02 8.59E-03 1.14E-02 7.21E-03 9.13E-03 1.93E-02
3.76E-02
res: 2.48E-02 1.52E-02 1.96E-02 1.13E-02 1.74E-02 1.33E-02 1.34E-02
1.07E-02
res: 8.65E-03 1.04E-02 9.29E-03 9.63E-03 8.49E-03 6.27E-03 8.61E-03
1.55E-02
ene: -3.19E-01 -2.62E-01 -1.87E-01 -1.44E-01 -7.60E-02 -2.03E-02 1.01E-02
5.21E-02
ene: 7.28E-02 7.89E-02 1.08E-01 1.15E-01 1.36E-01 1.46E-01 1.48E-01
1.62E-01
ene: 1.73E-01 1.94E-01 1.97E-01 2.04E-01 2.15E-01 2.17E-01 2.40E-01
2.55E-01
ene: 2.60E-01 2.71E-01 2.78E-01 2.97E-01 3.00E-01 3.21E-01 3.26E-01
3.30E-01
ene: 3.48E-01 3.56E-01 3.75E-01 3.85E-01 3.88E-01 3.99E-01 4.35E-01
4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2532
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1949E-01 -2.6220E-01 -1.8702E-01 -1.4411E-01 -7.6045E-02 -2.0253E-02
1.0052E-02 5.2065E-02 7.2813E-02 7.8933E-02 1.0828E-01 1.1505E-01
1.3617E-01 1.4590E-01 1.4807E-01 1.6230E-01 1.7262E-01 1.9431E-01
1.9740E-01 2.0404E-01 2.1483E-01 2.1657E-01 2.4049E-01 2.5490E-01
2.6025E-01 2.7092E-01 2.7817E-01 2.9701E-01 2.9995E-01 3.2064E-01
3.2626E-01 3.3008E-01 3.4835E-01 3.5573E-01 3.7537E-01 3.8469E-01
3.8795E-01 3.9856E-01 4.3456E-01 4.5368E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 2.35E-03 5.07E-03 3.55E-02 3.80E-02 3.02E-02 2.70E-02 1.35E-02
1.15E-02
res: 1.52E-02 1.53E-02 1.20E-02 1.55E-02 9.05E-03 1.51E-02 7.29E-03
7.89E-03
res: 1.01E-02 1.16E-02 8.80E-03 9.27E-03 6.50E-03 8.68E-03 2.76E-02
3.54E-02
res: 2.03E-02 1.77E-02 1.58E-02 1.21E-02 1.27E-02 1.30E-02 1.29E-02
1.06E-02
res: 1.15E-02 1.08E-02 1.18E-02 1.03E-02 7.71E-03 8.89E-03 4.91E-03
3.87E-03
ene: -3.03E-01 -2.82E-01 -1.80E-01 -1.64E-01 -6.28E-02 -4.36E-02 4.92E-02
6.51E-02
ene: 7.36E-02 8.03E-02 1.09E-01 1.24E-01 1.27E-01 1.35E-01 1.51E-01
1.62E-01
ene: 1.71E-01 1.82E-01 1.99E-01 2.02E-01 2.12E-01 2.14E-01 2.42E-01
2.48E-01
ene: 2.68E-01 2.74E-01 2.81E-01 2.90E-01 3.05E-01 3.12E-01 3.30E-01
3.33E-01
ene: 3.52E-01 3.61E-01 3.68E-01 3.79E-01 3.88E-01 3.96E-01 4.13E-01
4.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2544
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0258E-01 -2.8215E-01 -1.8000E-01 -1.6394E-01 -6.2813E-02 -4.3555E-02
4.9177E-02 6.5093E-02 7.3555E-02 8.0319E-02 1.0872E-01 1.2378E-01
1.2684E-01 1.3534E-01 1.5133E-01 1.6162E-01 1.7079E-01 1.8208E-01
1.9933E-01 2.0170E-01 2.1185E-01 2.1389E-01 2.4235E-01 2.4821E-01
2.6804E-01 2.7445E-01 2.8072E-01 2.8962E-01 3.0461E-01 3.1231E-01
3.2981E-01 3.3278E-01 3.5167E-01 3.6063E-01 3.6784E-01 3.7926E-01
3.8798E-01 3.9640E-01 4.1284E-01 4.3259E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 1.57E-03 1.97E-02 4.31E-02 3.70E-02 3.38E-02 2.32E-02 1.48E-02
1.69E-02
res: 1.17E-02 1.65E-02 1.14E-02 2.09E-02 1.33E-02 1.04E-02 1.45E-02
6.74E-03
res: 7.12E-03 1.06E-02 9.67E-03 2.17E-03 1.05E-02 1.83E-02 3.62E-02
3.99E-02
res: 1.43E-02 2.79E-02 1.96E-02 1.44E-02 1.79E-02 1.85E-02 1.86E-02
1.12E-02
res: 1.52E-02 1.10E-02 7.83E-03 7.09E-03 7.03E-03 9.73E-03 1.02E-02
4.86E-03
ene: -3.22E-01 -2.35E-01 -1.44E-01 -1.26E-01 -7.04E-02 -2.84E-02 -1.75E-02
4.30E-03
ene: 2.89E-02 4.57E-02 7.72E-02 1.02E-01 1.13E-01 1.33E-01 1.64E-01
1.69E-01
ene: 1.78E-01 1.91E-01 1.96E-01 2.14E-01 2.18E-01 2.32E-01 2.39E-01
2.50E-01
ene: 2.55E-01 2.59E-01 2.78E-01 2.81E-01 3.04E-01 3.21E-01 3.25E-01
3.37E-01
ene: 3.55E-01 3.59E-01 3.69E-01 3.75E-01 4.05E-01 4.25E-01 4.45E-01
4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2556
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2209E-01 -2.3496E-01 -1.4419E-01 -1.2550E-01 -7.0409E-02 -2.8398E-02
-1.7495E-02 4.2995E-03 2.8877E-02 4.5685E-02 7.7193E-02 1.0176E-01
1.1342E-01 1.3322E-01 1.6367E-01 1.6931E-01 1.7762E-01 1.9058E-01
1.9554E-01 2.1417E-01 2.1810E-01 2.3154E-01 2.3906E-01 2.4965E-01
2.5464E-01 2.5901E-01 2.7772E-01 2.8104E-01 3.0377E-01 3.2126E-01
3.2526E-01 3.3668E-01 3.5533E-01 3.5866E-01 3.6880E-01 3.7515E-01
4.0458E-01 4.2532E-01 4.4503E-01 4.6645E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 2.20E-03 1.95E-02 4.23E-02 3.94E-02 2.36E-02 2.90E-02 1.89E-02
1.67E-02
res: 1.24E-02 1.63E-02 1.25E-02 2.29E-02 1.20E-02 1.13E-02 1.09E-02
9.29E-03
res: 9.91E-03 8.58E-03 1.22E-02 3.51E-03 9.16E-03 1.92E-02 3.38E-02
3.61E-02
res: 2.32E-02 2.14E-02 2.21E-02 7.45E-03 2.21E-02 2.02E-02 1.29E-02
1.57E-02
res: 1.34E-02 1.12E-02 7.89E-03 7.35E-03 9.25E-03 7.53E-03 6.27E-03
5.56E-03
ene: -3.16E-01 -2.38E-01 -1.65E-01 -1.23E-01 -6.73E-02 -2.68E-02 -1.26E-02
1.44E-02
ene: 3.72E-02 3.86E-02 9.40E-02 9.50E-02 1.13E-01 1.33E-01 1.60E-01
1.67E-01
ene: 1.80E-01 1.87E-01 1.98E-01 2.12E-01 2.15E-01 2.27E-01 2.37E-01
2.50E-01
ene: 2.59E-01 2.64E-01 2.77E-01 2.82E-01 3.05E-01 3.21E-01 3.24E-01
3.35E-01
ene: 3.51E-01 3.63E-01 3.81E-01 3.91E-01 4.01E-01 4.22E-01 4.37E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2568
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1615E-01 -2.3766E-01 -1.6543E-01 -1.2307E-01 -6.7255E-02 -2.6762E-02
-1.2567E-02 1.4356E-02 3.7198E-02 3.8603E-02 9.3963E-02 9.5001E-02
1.1337E-01 1.3349E-01 1.6039E-01 1.6749E-01 1.8040E-01 1.8738E-01
1.9812E-01 2.1235E-01 2.1534E-01 2.2671E-01 2.3739E-01 2.5021E-01
2.5909E-01 2.6377E-01 2.7722E-01 2.8170E-01 3.0474E-01 3.2080E-01
3.2365E-01 3.3534E-01 3.5061E-01 3.6313E-01 3.8097E-01 3.9071E-01
4.0124E-01 4.2222E-01 4.3721E-01 4.6325E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 2.96E-03 1.54E-02 4.01E-02 3.75E-02 2.80E-02 2.53E-02 2.12E-02
1.49E-02
res: 1.23E-02 1.83E-02 1.48E-02 1.63E-02 1.32E-02 1.21E-02 1.02E-02
1.17E-02
res: 7.58E-03 8.64E-03 1.12E-02 8.67E-03 1.42E-02 8.43E-03 2.65E-02
3.54E-02
res: 2.32E-02 2.20E-02 1.20E-02 1.88E-02 2.10E-02 1.42E-02 1.64E-02
1.42E-02
res: 1.39E-02 1.03E-02 9.40E-03 1.06E-02 6.69E-03 6.13E-03 7.04E-03
9.53E-03
ene: -3.05E-01 -2.49E-01 -1.74E-01 -1.35E-01 -6.53E-02 -2.50E-02 -9.66E-04
1.73E-02
ene: 3.26E-02 6.66E-02 9.10E-02 9.98E-02 1.18E-01 1.39E-01 1.53E-01
1.59E-01
ene: 1.80E-01 1.87E-01 1.97E-01 2.07E-01 2.15E-01 2.23E-01 2.39E-01
2.52E-01
ene: 2.62E-01 2.70E-01 2.78E-01 2.80E-01 3.07E-01 3.23E-01 3.24E-01
3.30E-01
ene: 3.54E-01 3.70E-01 3.73E-01 3.98E-01 4.05E-01 4.21E-01 4.28E-01
4.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2580
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0457E-01 -2.4872E-01 -1.7434E-01 -1.3543E-01 -6.5313E-02 -2.4955E-02
-9.6630E-04 1.7300E-02 3.2553E-02 6.6650E-02 9.1018E-02 9.9755E-02
1.1801E-01 1.3899E-01 1.5300E-01 1.5915E-01 1.7975E-01 1.8660E-01
1.9707E-01 2.0704E-01 2.1524E-01 2.2295E-01 2.3910E-01 2.5162E-01
2.6168E-01 2.7031E-01 2.7830E-01 2.8025E-01 3.0748E-01 3.2272E-01
3.2434E-01 3.2969E-01 3.5419E-01 3.6977E-01 3.7335E-01 3.9768E-01
4.0521E-01 4.2083E-01 4.2777E-01 4.3880E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 4.41E-03 8.86E-03 3.92E-02 3.82E-02 2.95E-02 2.94E-02 1.73E-02
1.52E-02
res: 1.44E-02 1.24E-02 1.50E-02 1.40E-02 1.58E-02 1.26E-02 1.38E-02
8.87E-03
res: 8.05E-03 8.63E-03 1.06E-02 1.07E-02 4.89E-03 4.99E-03 3.36E-02
3.62E-02
res: 1.95E-02 1.69E-02 1.97E-02 2.03E-02 1.63E-02 1.50E-02 1.41E-02
1.23E-02
res: 1.40E-02 1.30E-02 9.34E-03 8.31E-03 8.94E-03 1.24E-02 5.02E-03
6.30E-03
ene: -2.88E-01 -2.68E-01 -1.68E-01 -1.53E-01 -5.50E-02 -3.97E-02 6.95E-03
1.93E-02
ene: 4.84E-02 6.80E-02 1.01E-01 1.10E-01 1.19E-01 1.32E-01 1.48E-01
1.53E-01
ene: 1.80E-01 1.83E-01 1.95E-01 1.99E-01 2.19E-01 2.21E-01 2.44E-01
2.49E-01
ene: 2.66E-01 2.72E-01 2.78E-01 2.79E-01 3.12E-01 3.18E-01 3.27E-01
3.32E-01
ene: 3.60E-01 3.63E-01 3.71E-01 3.85E-01 4.12E-01 4.25E-01 4.29E-01
4.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2592
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8803E-01 -2.6801E-01 -1.6817E-01 -1.5316E-01 -5.5026E-02 -3.9677E-02
6.9482E-03 1.9342E-02 4.8390E-02 6.7966E-02 1.0120E-01 1.1048E-01
1.1893E-01 1.3250E-01 1.4811E-01 1.5338E-01 1.7990E-01 1.8254E-01
1.9475E-01 1.9942E-01 2.1876E-01 2.2144E-01 2.4422E-01 2.4919E-01
2.6649E-01 2.7213E-01 2.7843E-01 2.7942E-01 3.1168E-01 3.1751E-01
3.2680E-01 3.3158E-01 3.5954E-01 3.6277E-01 3.7129E-01 3.8536E-01
4.1213E-01 4.2452E-01 4.2851E-01 4.4762E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 3.76E-03 3.16E-02 4.22E-02 4.13E-02 2.84E-02 2.75E-02 2.28E-02
2.54E-02
res: 1.88E-02 1.12E-02 1.08E-02 1.29E-02 1.31E-02 1.16E-02 9.67E-03
5.52E-03
res: 7.30E-03 7.64E-03 7.67E-03 5.11E-03 1.01E-02 3.37E-02 3.00E-02
3.48E-02
res: 3.83E-02 1.79E-02 1.70E-02 2.15E-02 1.31E-02 1.42E-02 2.34E-02
1.70E-02
res: 1.82E-02 1.31E-02 1.03E-02 1.18E-02 1.14E-02 8.51E-03 7.91E-03
5.95E-03
ene: -2.92E-01 -2.09E-01 -1.42E-01 -1.24E-01 -6.99E-02 -3.68E-02 -3.22E-02
-4.42E-03
ene: 2.48E-02 3.51E-02 5.81E-02 9.00E-02 9.36E-02 1.08E-01 1.48E-01
1.50E-01
ene: 1.66E-01 1.85E-01 1.89E-01 2.19E-01 2.23E-01 2.31E-01 2.39E-01
2.44E-01
ene: 2.54E-01 2.56E-01 2.61E-01 2.77E-01 3.10E-01 3.20E-01 3.32E-01
3.40E-01
ene: 3.40E-01 3.49E-01 3.64E-01 3.65E-01 3.98E-01 4.09E-01 4.35E-01
4.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2604
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9206E-01 -2.0904E-01 -1.4196E-01 -1.2408E-01 -6.9941E-02 -3.6804E-02
-3.2189E-02 -4.4167E-03 2.4790E-02 3.5059E-02 5.8093E-02 8.9971E-02
9.3584E-02 1.0772E-01 1.4831E-01 1.4979E-01 1.6618E-01 1.8516E-01
1.8864E-01 2.1895E-01 2.2336E-01 2.3116E-01 2.3893E-01 2.4376E-01
2.5439E-01 2.5636E-01 2.6145E-01 2.7671E-01 3.1004E-01 3.2027E-01
3.3157E-01 3.3969E-01 3.4023E-01 3.4902E-01 3.6353E-01 3.6529E-01
3.9835E-01 4.0911E-01 4.3529E-01 4.7868E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 4.73E-03 3.09E-02 4.23E-02 4.27E-02 2.78E-02 2.87E-02 2.28E-02
2.07E-02
res: 1.15E-02 1.94E-02 1.38E-02 1.29E-02 1.45E-02 1.20E-02 8.58E-03
1.03E-02
res: 8.68E-03 7.45E-03 9.84E-03 6.19E-03 8.47E-03 3.32E-02 3.88E-02
2.97E-02
res: 3.13E-02 2.35E-02 2.15E-02 1.76E-02 1.26E-02 1.64E-02 2.02E-02
1.90E-02
res: 1.81E-02 1.35E-02 1.04E-02 1.06E-02 1.15E-02 7.57E-03 7.91E-03
5.55E-03
ene: -2.86E-01 -2.12E-01 -1.49E-01 -1.31E-01 -6.36E-02 -4.46E-02 -3.20E-02
-8.30E-03
ene: 3.35E-02 4.69E-02 7.05E-02 7.47E-02 8.71E-02 1.17E-01 1.45E-01
1.55E-01
ene: 1.67E-01 1.86E-01 1.92E-01 2.16E-01 2.24E-01 2.30E-01 2.35E-01
2.47E-01
ene: 2.57E-01 2.62E-01 2.63E-01 2.77E-01 3.12E-01 3.24E-01 3.27E-01
3.36E-01
ene: 3.44E-01 3.57E-01 3.76E-01 3.77E-01 3.87E-01 4.11E-01 4.43E-01
4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2616
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8636E-01 -2.1184E-01 -1.4917E-01 -1.3096E-01 -6.3570E-02 -4.4613E-02
-3.1979E-02 -8.2956E-03 3.3474E-02 4.6886E-02 7.0459E-02 7.4654E-02
8.7078E-02 1.1740E-01 1.4500E-01 1.5460E-01 1.6723E-01 1.8592E-01
1.9176E-01 2.1640E-01 2.2353E-01 2.3045E-01 2.3476E-01 2.4679E-01
2.5746E-01 2.6152E-01 2.6332E-01 2.7669E-01 3.1196E-01 3.2417E-01
3.2725E-01 3.3577E-01 3.4353E-01 3.5695E-01 3.7641E-01 3.7732E-01
3.8738E-01 4.1148E-01 4.4291E-01 4.6671E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 6.97E-03 2.64E-02 4.23E-02 4.26E-02 2.87E-02 2.89E-02 2.21E-02
2.07E-02
res: 1.24E-02 1.97E-02 1.19E-02 1.60E-02 1.36E-02 1.33E-02 8.84E-03
9.24E-03
res: 9.35E-03 9.45E-03 1.17E-02 7.48E-03 6.24E-03 2.45E-02 3.70E-02
3.18E-02
res: 2.30E-02 2.68E-02 2.14E-02 1.71E-02 1.94E-02 1.59E-02 2.11E-02
1.57E-02
res: 1.64E-02 1.21E-02 1.32E-02 8.14E-03 1.19E-02 6.01E-03 5.35E-03
7.78E-03
ene: -2.75E-01 -2.22E-01 -1.55E-01 -1.34E-01 -7.16E-02 -5.13E-02 -2.57E-02
-3.43E-03
ene: 3.54E-02 4.40E-02 6.90E-02 9.04E-02 9.32E-02 1.31E-01 1.38E-01
1.54E-01
ene: 1.68E-01 1.85E-01 1.92E-01 2.07E-01 2.25E-01 2.29E-01 2.39E-01
2.48E-01
ene: 2.60E-01 2.64E-01 2.70E-01 2.76E-01 3.16E-01 3.23E-01 3.26E-01
3.39E-01
ene: 3.42E-01 3.63E-01 3.80E-01 3.95E-01 4.03E-01 4.10E-01 4.28E-01
4.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2628
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7526E-01 -2.2239E-01 -1.5499E-01 -1.3394E-01 -7.1622E-02 -5.1309E-02
-2.5669E-02 -3.4328E-03 3.5437E-02 4.3999E-02 6.9030E-02 9.0439E-02
9.3171E-02 1.3068E-01 1.3780E-01 1.5447E-01 1.6755E-01 1.8505E-01
1.9183E-01 2.0750E-01 2.2492E-01 2.2885E-01 2.3861E-01 2.4818E-01
2.6018E-01 2.6351E-01 2.6957E-01 2.7642E-01 3.1612E-01 3.2323E-01
3.2565E-01 3.3906E-01 3.4222E-01 3.6342E-01 3.8020E-01 3.9461E-01
4.0348E-01 4.1002E-01 4.2843E-01 4.3091E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 1.12E-02 1.83E-02 3.92E-02 4.10E-02 3.04E-02 3.15E-02 2.18E-02
1.65E-02
res: 1.63E-02 1.68E-02 1.22E-02 1.47E-02 1.29E-02 1.11E-02 1.22E-02
1.12E-02
res: 1.05E-02 9.29E-03 9.33E-03 8.53E-03 1.00E-02 4.53E-03 3.63E-02
3.11E-02
res: 2.46E-02 2.42E-02 2.11E-02 1.73E-02 2.33E-02 1.96E-02 1.63E-02
1.49E-02
res: 1.46E-02 1.30E-02 9.86E-03 8.18E-03 1.13E-02 1.13E-02 6.80E-03
4.72E-03
ene: -2.59E-01 -2.40E-01 -1.51E-01 -1.41E-01 -7.29E-02 -6.39E-02 -1.06E-02
1.37E-03
ene: 2.28E-02 2.99E-02 8.85E-02 9.93E-02 1.09E-01 1.30E-01 1.40E-01
1.48E-01
ene: 1.70E-01 1.77E-01 1.96E-01 2.00E-01 2.27E-01 2.29E-01 2.44E-01
2.48E-01
ene: 2.62E-01 2.64E-01 2.74E-01 2.76E-01 3.19E-01 3.21E-01 3.29E-01
3.37E-01
ene: 3.49E-01 3.60E-01 3.74E-01 3.84E-01 4.20E-01 4.28E-01 4.48E-01
4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2640
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5931E-01 -2.4033E-01 -1.5061E-01 -1.4103E-01 -7.2913E-02 -6.3933E-02
-1.0638E-02 1.3699E-03 2.2807E-02 2.9930E-02 8.8464E-02 9.9311E-02
1.0932E-01 1.3036E-01 1.4027E-01 1.4815E-01 1.6955E-01 1.7705E-01
1.9581E-01 1.9957E-01 2.2711E-01 2.2899E-01 2.4352E-01 2.4751E-01
2.6232E-01 2.6414E-01 2.7416E-01 2.7590E-01 3.1923E-01 3.2073E-01
3.2859E-01 3.3729E-01 3.4875E-01 3.5952E-01 3.7437E-01 3.8373E-01
4.2010E-01 4.2759E-01 4.4790E-01 4.6454E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 1.18E-02 3.84E-02 4.00E-02 4.42E-02 3.61E-02 3.44E-02 2.36E-02
2.01E-02
res: 1.50E-02 1.09E-02 1.37E-02 1.73E-02 1.37E-02 1.32E-02 8.81E-03
5.14E-03
res: 5.84E-03 4.31E-03 8.03E-03 3.76E-03 5.61E-03 2.80E-02 3.99E-02
3.71E-02
res: 2.74E-02 2.12E-02 2.16E-02 1.49E-02 6.46E-03 1.21E-02 2.68E-02
1.60E-02
res: 2.05E-02 1.82E-02 1.42E-02 1.27E-02 1.25E-02 1.10E-02 7.40E-03
6.39E-03
ene: -2.49E-01 -1.96E-01 -1.69E-01 -1.31E-01 -6.14E-02 -4.42E-02 -3.47E-02
7.10E-03
ene: 2.01E-02 4.15E-02 4.47E-02 6.61E-02 8.95E-02 9.58E-02 1.25E-01
1.32E-01
ene: 1.62E-01 1.71E-01 1.95E-01 2.09E-01 2.29E-01 2.32E-01 2.40E-01
2.44E-01
ene: 2.51E-01 2.52E-01 2.59E-01 2.68E-01 3.14E-01 3.17E-01 3.34E-01
3.37E-01
ene: 3.50E-01 3.54E-01 3.59E-01 3.71E-01 3.76E-01 3.97E-01 4.21E-01
4.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2652
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4868E-01 -1.9621E-01 -1.6916E-01 -1.3142E-01 -6.1426E-02 -4.4239E-02
-3.4711E-02 7.1048E-03 2.0126E-02 4.1491E-02 4.4704E-02 6.6060E-02
8.9496E-02 9.5771E-02 1.2496E-01 1.3215E-01 1.6177E-01 1.7078E-01
1.9456E-01 2.0878E-01 2.2851E-01 2.3197E-01 2.4025E-01 2.4369E-01
2.5081E-01 2.5211E-01 2.5863E-01 2.6786E-01 3.1395E-01 3.1715E-01
3.3385E-01 3.3695E-01 3.4992E-01 3.5393E-01 3.5887E-01 3.7146E-01
3.7592E-01 3.9689E-01 4.2099E-01 4.5492E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 1.36E-02 4.07E-02 3.82E-02 4.46E-02 3.42E-02 3.15E-02 2.13E-02
2.30E-02
res: 1.28E-02 1.32E-02 1.22E-02 1.50E-02 1.69E-02 9.03E-03 1.51E-02
7.32E-03
res: 7.00E-03 6.25E-03 7.81E-03 6.63E-03 5.93E-03 3.02E-02 4.05E-02
3.17E-02
res: 3.30E-02 1.43E-02 2.14E-02 1.70E-02 9.82E-03 2.20E-02 2.10E-02
1.71E-02
res: 2.22E-02 1.50E-02 1.38E-02 1.28E-02 1.12E-02 8.77E-03 8.87E-03
6.07E-03
ene: -2.43E-01 -1.92E-01 -1.73E-01 -1.38E-01 -7.48E-02 -5.02E-02 -2.31E-02
-4.81E-03
ene: 1.57E-02 3.69E-02 5.85E-02 7.50E-02 8.87E-02 1.05E-01 1.26E-01
1.34E-01
ene: 1.65E-01 1.73E-01 1.97E-01 2.07E-01 2.30E-01 2.36E-01 2.40E-01
2.46E-01
ene: 2.51E-01 2.53E-01 2.60E-01 2.68E-01 3.18E-01 3.23E-01 3.36E-01
3.41E-01
ene: 3.47E-01 3.50E-01 3.62E-01 3.65E-01 3.93E-01 4.19E-01 4.33E-01
4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2664
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4335E-01 -1.9193E-01 -1.7299E-01 -1.3752E-01 -7.4824E-02 -5.0160E-02
-2.3149E-02 -4.8099E-03 1.5742E-02 3.6877E-02 5.8455E-02 7.5045E-02
8.8713E-02 1.0493E-01 1.2586E-01 1.3401E-01 1.6530E-01 1.7307E-01
1.9656E-01 2.0663E-01 2.3031E-01 2.3599E-01 2.4026E-01 2.4567E-01
2.5143E-01 2.5260E-01 2.5955E-01 2.6761E-01 3.1816E-01 3.2261E-01
3.3632E-01 3.4057E-01 3.4652E-01 3.5037E-01 3.6168E-01 3.6481E-01
3.9313E-01 4.1867E-01 4.3270E-01 4.5926E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 1.87E-02 4.05E-02 3.75E-02 4.40E-02 2.97E-02 3.21E-02 2.05E-02
2.12E-02
res: 1.68E-02 9.50E-03 1.79E-02 1.31E-02 1.30E-02 1.03E-02 9.67E-03
9.71E-03
res: 1.22E-02 1.29E-02 7.22E-03 1.23E-02 5.49E-03 3.37E-02 3.83E-02
3.47E-02
res: 2.93E-02 1.68E-02 2.24E-02 1.24E-02 2.40E-02 2.04E-02 2.04E-02
1.75E-02
res: 1.78E-02 1.61E-02 1.21E-02 1.15E-02 9.07E-03 7.10E-03 7.17E-03
7.24E-03
ene: -2.33E-01 -1.87E-01 -1.80E-01 -1.47E-01 -8.11E-02 -5.27E-02 -3.60E-02
-6.65E-03
ene: 8.41E-03 4.46E-02 5.98E-02 8.51E-02 9.21E-02 1.13E-01 1.33E-01
1.44E-01
ene: 1.68E-01 1.77E-01 1.93E-01 2.02E-01 2.34E-01 2.41E-01 2.43E-01
2.47E-01
ene: 2.52E-01 2.55E-01 2.62E-01 2.68E-01 3.24E-01 3.26E-01 3.36E-01
3.41E-01
ene: 3.47E-01 3.60E-01 3.64E-01 3.80E-01 4.07E-01 4.28E-01 4.43E-01
4.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2676
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3297E-01 -1.8707E-01 -1.8034E-01 -1.4691E-01 -8.1082E-02 -5.2736E-02
-3.6014E-02 -6.6550E-03 8.4129E-03 4.4617E-02 5.9783E-02 8.5055E-02
9.2071E-02 1.1303E-01 1.3253E-01 1.4408E-01 1.6790E-01 1.7681E-01
1.9250E-01 2.0200E-01 2.3375E-01 2.4141E-01 2.4347E-01 2.4683E-01
2.5218E-01 2.5546E-01 2.6203E-01 2.6756E-01 3.2403E-01 3.2607E-01
3.3556E-01 3.4087E-01 3.4705E-01 3.6010E-01 3.6445E-01 3.7960E-01
4.0740E-01 4.2799E-01 4.4344E-01 4.4704E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 2.68E-02 3.47E-02 4.11E-02 4.38E-02 3.05E-02 2.94E-02 2.59E-02
2.16E-02
res: 1.32E-02 1.73E-02 1.26E-02 1.39E-02 1.24E-02 1.08E-02 1.11E-02
9.66E-03
res: 1.20E-02 9.53E-03 9.31E-03 6.40E-03 1.79E-02 2.92E-02 3.61E-02
3.63E-02
res: 2.59E-02 2.38E-02 1.81E-02 1.37E-02 2.55E-02 2.29E-02 1.95E-02
1.80E-02
res: 1.49E-02 1.37E-02 1.41E-02 1.38E-02 6.89E-03 5.02E-03 5.69E-03
5.97E-03
ene: -2.18E-01 -2.01E-01 -1.71E-01 -1.58E-01 -7.69E-02 -6.35E-02 -3.72E-02
-2.28E-02
ene: 2.14E-02 4.03E-02 5.88E-02 7.43E-02 1.17E-01 1.29E-01 1.34E-01
1.42E-01
ene: 1.73E-01 1.82E-01 1.85E-01 1.93E-01 2.38E-01 2.41E-01 2.46E-01
2.48E-01
ene: 2.56E-01 2.57E-01 2.65E-01 2.67E-01 3.27E-01 3.29E-01 3.31E-01
3.35E-01
ene: 3.61E-01 3.71E-01 3.86E-01 3.94E-01 3.99E-01 4.02E-01 4.22E-01
4.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2688
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1840E-01 -2.0129E-01 -1.7106E-01 -1.5847E-01 -7.6924E-02 -6.3544E-02
-3.7151E-02 -2.2777E-02 2.1390E-02 4.0340E-02 5.8847E-02 7.4291E-02
1.1659E-01 1.2923E-01 1.3426E-01 1.4206E-01 1.7299E-01 1.8247E-01
1.8456E-01 1.9319E-01 2.3836E-01 2.4117E-01 2.4568E-01 2.4787E-01
2.5562E-01 2.5750E-01 2.6501E-01 2.6749E-01 3.2726E-01 3.2857E-01
3.3123E-01 3.3526E-01 3.6058E-01 3.7096E-01 3.8611E-01 3.9375E-01
3.9895E-01 4.0204E-01 4.2239E-01 4.3651E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 1.00E-03 7.16E-03 4.18E-02 3.73E-02 3.41E-02 1.62E-02 1.28E-02
1.70E-02
res: 1.51E-02 1.35E-02 9.27E-03 1.77E-02 1.99E-02 1.34E-02 1.07E-02
1.10E-02
res: 1.03E-02 6.89E-03 1.01E-02 3.68E-03 6.31E-03 8.01E-03 3.68E-02
3.93E-02
res: 3.50E-02 2.23E-02 1.86E-02 1.02E-02 7.96E-03 1.48E-02 2.01E-02
1.76E-02
res: 4.83E-03 9.24E-03 7.50E-03 1.22E-02 4.72E-03 7.72E-03 7.99E-03
9.99E-03
ene: -3.27E-01 -2.71E-01 -1.48E-01 -1.23E-01 -8.63E-02 -4.37E-02 -1.04E-02
5.15E-02
ene: 6.90E-02 7.75E-02 8.88E-02 1.19E-01 1.28E-01 1.42E-01 1.48E-01
1.66E-01
ene: 1.79E-01 1.90E-01 1.99E-01 2.01E-01 2.08E-01 2.23E-01 2.41E-01
2.51E-01
ene: 2.61E-01 2.70E-01 2.74E-01 3.03E-01 3.08E-01 3.16E-01 3.33E-01
3.42E-01
ene: 3.54E-01 3.59E-01 3.72E-01 3.87E-01 4.07E-01 4.28E-01 4.43E-01
4.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2700
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2701E-01 -2.7076E-01 -1.4778E-01 -1.2276E-01 -8.6266E-02 -4.3701E-02
-1.0418E-02 5.1519E-02 6.8981E-02 7.7542E-02 8.8775E-02 1.1940E-01
1.2775E-01 1.4237E-01 1.4753E-01 1.6565E-01 1.7910E-01 1.9012E-01
1.9892E-01 2.0062E-01 2.0760E-01 2.2332E-01 2.4087E-01 2.5109E-01
2.6062E-01 2.6987E-01 2.7396E-01 3.0284E-01 3.0800E-01 3.1569E-01
3.3311E-01 3.4181E-01 3.5416E-01 3.5906E-01 3.7162E-01 3.8740E-01
4.0663E-01 4.2807E-01 4.4314E-01 4.5646E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 1.51E-03 8.11E-03 3.79E-02 4.04E-02 2.49E-02 2.26E-02 1.58E-02
1.65E-02
res: 1.42E-02 1.31E-02 1.38E-02 1.14E-02 1.49E-02 1.66E-02 8.69E-03
1.50E-02
res: 1.08E-02 9.72E-03 8.17E-03 8.66E-03 5.51E-03 8.07E-03 3.02E-02
3.93E-02
res: 3.26E-02 1.60E-02 1.70E-02 1.40E-02 1.08E-02 1.51E-02 2.02E-02
1.50E-02
res: 6.96E-03 8.13E-03 7.39E-03 1.12E-02 9.38E-03 5.74E-03 5.65E-03
8.51E-03
ene: -3.21E-01 -2.69E-01 -1.78E-01 -1.37E-01 -6.85E-02 -2.02E-02 1.08E-02
3.67E-02
ene: 6.88E-02 7.62E-02 9.96E-02 1.12E-01 1.31E-01 1.44E-01 1.52E-01
1.64E-01
ene: 1.69E-01 1.93E-01 1.97E-01 2.00E-01 2.08E-01 2.16E-01 2.42E-01
2.53E-01
ene: 2.57E-01 2.72E-01 2.76E-01 3.02E-01 3.10E-01 3.17E-01 3.28E-01
3.46E-01
ene: 3.50E-01 3.59E-01 3.75E-01 3.85E-01 3.94E-01 4.07E-01 4.39E-01
4.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2712
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2123E-01 -2.6850E-01 -1.7750E-01 -1.3701E-01 -6.8540E-02 -2.0243E-02
1.0761E-02 3.6734E-02 6.8790E-02 7.6222E-02 9.9644E-02 1.1199E-01
1.3070E-01 1.4369E-01 1.5193E-01 1.6378E-01 1.6881E-01 1.9282E-01
1.9678E-01 1.9996E-01 2.0794E-01 2.1621E-01 2.4197E-01 2.5345E-01
2.5669E-01 2.7214E-01 2.7581E-01 3.0203E-01 3.1034E-01 3.1740E-01
3.2777E-01 3.4611E-01 3.4963E-01 3.5856E-01 3.7473E-01 3.8518E-01
3.9400E-01 4.0689E-01 4.3854E-01 4.5731E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 2.23E-03 9.32E-03 2.21E-02 3.94E-02 2.39E-02 2.71E-02 1.62E-02
1.54E-02
res: 1.66E-02 1.36E-02 1.07E-02 1.35E-02 1.12E-02 1.55E-02 9.37E-03
9.93E-03
res: 9.71E-03 1.24E-02 8.42E-03 1.34E-02 7.34E-03 7.16E-03 1.53E-02
3.52E-02
res: 2.27E-02 1.46E-02 1.21E-02 1.89E-02 1.26E-02 1.60E-02 1.90E-02
1.13E-02
res: 1.12E-02 8.56E-03 1.13E-02 9.81E-03 6.96E-03 7.79E-03 6.93E-03
7.67E-03
ene: -3.10E-01 -2.68E-01 -1.99E-01 -1.63E-01 -4.77E-02 1.10E-02 1.33E-02
4.71E-02
ene: 7.12E-02 7.64E-02 1.00E-01 1.10E-01 1.35E-01 1.39E-01 1.48E-01
1.61E-01
ene: 1.69E-01 1.91E-01 1.94E-01 1.98E-01 2.07E-01 2.09E-01 2.37E-01
2.48E-01
ene: 2.62E-01 2.74E-01 2.84E-01 3.04E-01 3.09E-01 3.19E-01 3.28E-01
3.36E-01
ene: 3.57E-01 3.61E-01 3.71E-01 3.79E-01 3.83E-01 3.97E-01 4.18E-01
4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2724
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0998E-01 -2.6838E-01 -1.9888E-01 -1.6316E-01 -4.7729E-02 1.1039E-02
1.3265E-02 4.7082E-02 7.1157E-02 7.6367E-02 9.9977E-02 1.1001E-01
1.3461E-01 1.3864E-01 1.4817E-01 1.6068E-01 1.6913E-01 1.9126E-01
1.9447E-01 1.9790E-01 2.0723E-01 2.0880E-01 2.3708E-01 2.4756E-01
2.6178E-01 2.7409E-01 2.8366E-01 3.0364E-01 3.0904E-01 3.1909E-01
3.2827E-01 3.3612E-01 3.5744E-01 3.6106E-01 3.7066E-01 3.7900E-01
3.8344E-01 3.9746E-01 4.1790E-01 4.5853E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 3.98E-03 6.36E-03 2.27E-02 3.30E-02 2.78E-02 2.98E-02 1.39E-02
1.10E-02
res: 1.63E-02 1.56E-02 1.33E-02 1.22E-02 1.10E-02 1.26E-02 7.32E-03
6.78E-03
res: 9.14E-03 9.95E-03 1.49E-02 1.21E-02 7.23E-03 7.03E-03 1.39E-02
2.25E-02
res: 1.70E-02 1.36E-02 1.46E-02 1.48E-02 1.28E-02 1.48E-02 1.68E-02
1.40E-02
res: 1.17E-02 1.15E-02 1.13E-02 1.25E-02 7.64E-03 7.48E-03 6.05E-03
9.04E-03
ene: -2.95E-01 -2.78E-01 -2.01E-01 -1.86E-01 -2.91E-02 -9.41E-03 4.83E-02
7.02E-02
ene: 7.23E-02 7.78E-02 8.91E-02 1.08E-01 1.28E-01 1.38E-01 1.49E-01
1.59E-01
ene: 1.72E-01 1.81E-01 1.94E-01 1.98E-01 2.05E-01 2.09E-01 2.34E-01
2.38E-01
ene: 2.69E-01 2.73E-01 2.93E-01 3.02E-01 3.08E-01 3.16E-01 3.31E-01
3.32E-01
ene: 3.57E-01 3.60E-01 3.68E-01 3.74E-01 3.81E-01 3.91E-01 4.20E-01
4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2736
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9456E-01 -2.7810E-01 -2.0089E-01 -1.8617E-01 -2.9078E-02 -9.4061E-03
4.8306E-02 7.0175E-02 7.2293E-02 7.7803E-02 8.9057E-02 1.0841E-01
1.2756E-01 1.3816E-01 1.4946E-01 1.5869E-01 1.7207E-01 1.8111E-01
1.9427E-01 1.9779E-01 2.0451E-01 2.0863E-01 2.3414E-01 2.3845E-01
2.6896E-01 2.7349E-01 2.9319E-01 3.0234E-01 3.0804E-01 3.1596E-01
3.3142E-01 3.3210E-01 3.5695E-01 3.5980E-01 3.6764E-01 3.7428E-01
3.8083E-01 3.9111E-01 4.1991E-01 4.7040E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 1.93E-03 1.07E-02 4.20E-02 3.98E-02 3.37E-02 2.29E-02 1.42E-02
1.74E-02
res: 1.77E-02 1.35E-02 1.38E-02 1.54E-02 1.12E-02 2.00E-02 1.43E-02
9.04E-03
res: 8.40E-03 9.86E-03 7.19E-03 2.58E-03 8.63E-03 9.17E-03 3.75E-02
3.76E-02
res: 3.18E-02 1.35E-02 2.38E-02 1.88E-02 1.90E-02 1.20E-02 1.33E-02
1.78E-02
res: 1.53E-02 1.15E-02 7.81E-03 8.79E-03 8.15E-03 1.03E-02 8.13E-03
6.83E-03
ene: -3.12E-01 -2.57E-01 -1.38E-01 -1.17E-01 -7.55E-02 -3.55E-02 -8.79E-03
5.15E-03
ene: 1.67E-02 6.36E-02 8.43E-02 1.08E-01 1.11E-01 1.35E-01 1.60E-01
1.67E-01
ene: 1.76E-01 1.86E-01 1.95E-01 2.10E-01 2.18E-01 2.28E-01 2.37E-01
2.48E-01
ene: 2.60E-01 2.61E-01 2.76E-01 2.80E-01 3.08E-01 3.21E-01 3.26E-01
3.35E-01
ene: 3.53E-01 3.64E-01 3.69E-01 3.83E-01 4.00E-01 4.35E-01 4.41E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2748
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1191E-01 -2.5661E-01 -1.3802E-01 -1.1707E-01 -7.5533E-02 -3.5500E-02
-8.7855E-03 5.1455E-03 1.6736E-02 6.3635E-02 8.4327E-02 1.0778E-01
1.1075E-01 1.3532E-01 1.5953E-01 1.6688E-01 1.7554E-01 1.8575E-01
1.9456E-01 2.0963E-01 2.1768E-01 2.2761E-01 2.3750E-01 2.4822E-01
2.5954E-01 2.6146E-01 2.7626E-01 2.8007E-01 3.0815E-01 3.2098E-01
3.2577E-01 3.3477E-01 3.5273E-01 3.6357E-01 3.6901E-01 3.8315E-01
4.0010E-01 4.3549E-01 4.4146E-01 4.6266E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 2.36E-03 1.20E-02 4.26E-02 4.07E-02 2.56E-02 2.65E-02 2.21E-02
1.53E-02
res: 1.44E-02 1.61E-02 1.46E-02 1.77E-02 1.26E-02 1.24E-02 1.85E-02
6.94E-03
res: 1.22E-02 8.98E-03 1.15E-02 3.89E-03 7.81E-03 9.64E-03 3.62E-02
3.70E-02
res: 2.87E-02 1.70E-02 2.22E-02 1.12E-02 2.03E-02 1.64E-02 1.25E-02
1.66E-02
res: 1.44E-02 1.24E-02 9.14E-03 1.00E-02 9.45E-03 7.15E-03 8.91E-03
8.18E-03
ene: -3.06E-01 -2.55E-01 -1.65E-01 -1.29E-01 -5.87E-02 -2.81E-02 7.17E-03
1.64E-02
ene: 2.37E-02 4.82E-02 9.42E-02 1.00E-01 1.07E-01 1.39E-01 1.56E-01
1.62E-01
ene: 1.81E-01 1.86E-01 1.96E-01 2.07E-01 2.16E-01 2.25E-01 2.36E-01
2.47E-01
ene: 2.60E-01 2.67E-01 2.75E-01 2.84E-01 3.08E-01 3.19E-01 3.24E-01
3.33E-01
ene: 3.57E-01 3.65E-01 3.86E-01 3.91E-01 4.09E-01 4.26E-01 4.39E-01
4.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2760
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0622E-01 -2.5454E-01 -1.6543E-01 -1.2908E-01 -5.8698E-02 -2.8086E-02
7.1697E-03 1.6420E-02 2.3669E-02 4.8161E-02 9.4239E-02 1.0043E-01
1.0654E-01 1.3891E-01 1.5569E-01 1.6194E-01 1.8103E-01 1.8598E-01
1.9565E-01 2.0710E-01 2.1558E-01 2.2499E-01 2.3645E-01 2.4678E-01
2.6008E-01 2.6737E-01 2.7528E-01 2.8379E-01 3.0831E-01 3.1874E-01
3.2355E-01 3.3278E-01 3.5726E-01 3.6530E-01 3.8608E-01 3.9066E-01
4.0891E-01 4.2631E-01 4.3853E-01 4.5454E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 3.80E-03 1.34E-02 3.07E-02 3.80E-02 2.41E-02 2.51E-02 2.54E-02
1.78E-02
res: 1.29E-02 1.83E-02 1.89E-02 1.33E-02 1.62E-02 1.16E-02 1.52E-02
9.94E-03
res: 7.58E-03 1.27E-02 8.85E-03 7.71E-03 7.93E-03 9.91E-03 2.07E-02
3.74E-02
res: 1.73E-02 2.61E-02 9.67E-03 1.61E-02 2.28E-02 1.46E-02 1.37E-02
1.54E-02
res: 1.49E-02 1.34E-02 1.06E-02 7.72E-03 9.15E-03 6.16E-03 6.75E-03
7.30E-03
ene: -2.95E-01 -2.55E-01 -1.85E-01 -1.52E-01 -4.41E-02 -1.23E-02 1.19E-02
1.72E-02
ene: 4.45E-02 5.60E-02 8.27E-02 9.57E-02 1.15E-01 1.41E-01 1.47E-01
1.56E-01
ene: 1.83E-01 1.87E-01 1.96E-01 2.05E-01 2.10E-01 2.21E-01 2.38E-01
2.46E-01
ene: 2.62E-01 2.73E-01 2.78E-01 2.85E-01 3.10E-01 3.19E-01 3.23E-01
3.27E-01
ene: 3.64E-01 3.75E-01 3.81E-01 3.88E-01 4.14E-01 4.17E-01 4.41E-01
4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2772
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9520E-01 -2.5454E-01 -1.8533E-01 -1.5237E-01 -4.4073E-02 -1.2306E-02
1.1933E-02 1.7240E-02 4.4501E-02 5.5999E-02 8.2726E-02 9.5672E-02
1.1517E-01 1.4106E-01 1.4687E-01 1.5563E-01 1.8325E-01 1.8728E-01
1.9568E-01 2.0546E-01 2.0954E-01 2.2093E-01 2.3751E-01 2.4600E-01
2.6246E-01 2.7264E-01 2.7826E-01 2.8531E-01 3.1035E-01 3.1900E-01
3.2293E-01 3.2716E-01 3.6441E-01 3.7512E-01 3.8107E-01 3.8846E-01
4.1437E-01 4.1671E-01 4.4053E-01 4.5387E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 6.31E-03 1.10E-02 2.94E-02 3.59E-02 2.70E-02 2.74E-02 2.01E-02
1.86E-02
res: 1.51E-02 1.56E-02 1.77E-02 1.77E-02 1.46E-02 1.50E-02 1.01E-02
8.41E-03
res: 8.32E-03 9.31E-03 1.05E-02 9.47E-03 9.13E-03 7.38E-03 2.05E-02
3.03E-02
res: 1.41E-02 1.72E-02 1.82E-02 2.34E-02 1.57E-02 1.39E-02 1.40E-02
1.31E-02
res: 1.50E-02 1.52E-02 1.13E-02 1.12E-02 7.46E-03 7.13E-03 5.99E-03
7.30E-03
ene: -2.80E-01 -2.64E-01 -1.87E-01 -1.73E-01 -3.05E-02 -1.63E-02 1.68E-02
2.25E-02
ene: 5.08E-02 6.18E-02 9.21E-02 1.04E-01 1.14E-01 1.27E-01 1.46E-01
1.51E-01
ene: 1.82E-01 1.84E-01 1.95E-01 2.00E-01 2.12E-01 2.17E-01 2.39E-01
2.43E-01
ene: 2.68E-01 2.73E-01 2.82E-01 2.84E-01 3.14E-01 3.19E-01 3.22E-01
3.26E-01
ene: 3.63E-01 3.67E-01 3.75E-01 3.88E-01 4.06E-01 4.23E-01 4.37E-01
4.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2784
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8013E-01 -2.6412E-01 -1.8723E-01 -1.7337E-01 -3.0458E-02 -1.6344E-02
1.6775E-02 2.2516E-02 5.0845E-02 6.1762E-02 9.2077E-02 1.0421E-01
1.1414E-01 1.2712E-01 1.4577E-01 1.5063E-01 1.8248E-01 1.8380E-01
1.9493E-01 2.0014E-01 2.1231E-01 2.1700E-01 2.3861E-01 2.4253E-01
2.6818E-01 2.7321E-01 2.8204E-01 2.8430E-01 3.1409E-01 3.1856E-01
3.2237E-01 3.2586E-01 3.6284E-01 3.6709E-01 3.7497E-01 3.8791E-01
4.0586E-01 4.2286E-01 4.3654E-01 4.5222E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 5.24E-03 2.13E-02 4.32E-02 4.14E-02 2.77E-02 2.45E-02 2.68E-02
1.86E-02
res: 2.44E-02 1.39E-02 1.33E-02 1.32E-02 1.39E-02 1.13E-02 1.10E-02
6.17E-03
res: 6.17E-03 1.21E-02 8.10E-03 5.92E-03 9.63E-03 1.89E-02 3.33E-02
3.21E-02
res: 3.10E-02 2.06E-02 2.55E-02 2.01E-02 1.44E-02 1.45E-02 2.04E-02
1.69E-02
res: 1.57E-02 1.27E-02 1.27E-02 1.00E-02 1.12E-02 1.19E-02 7.89E-03
4.27E-03
ene: -2.82E-01 -2.29E-01 -1.34E-01 -1.23E-01 -6.27E-02 -4.71E-02 -4.10E-02
-2.95E-03
ene: 2.02E-02 4.83E-02 6.41E-02 8.03E-02 1.05E-01 1.22E-01 1.44E-01
1.58E-01
ene: 1.62E-01 1.77E-01 1.92E-01 2.17E-01 2.21E-01 2.28E-01 2.36E-01
2.40E-01
ene: 2.58E-01 2.58E-01 2.65E-01 2.75E-01 3.11E-01 3.19E-01 3.31E-01
3.38E-01
ene: 3.46E-01 3.48E-01 3.65E-01 3.79E-01 3.92E-01 4.22E-01 4.48E-01
4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2796
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8224E-01 -2.2918E-01 -1.3379E-01 -1.2266E-01 -6.2744E-02 -4.7075E-02
-4.0953E-02 -2.9532E-03 2.0216E-02 4.8272E-02 6.4052E-02 8.0323E-02
1.0502E-01 1.2239E-01 1.4416E-01 1.5782E-01 1.6217E-01 1.7727E-01
1.9227E-01 2.1699E-01 2.2127E-01 2.2813E-01 2.3616E-01 2.4000E-01
2.5795E-01 2.5834E-01 2.6487E-01 2.7514E-01 3.1146E-01 3.1873E-01
3.3071E-01 3.3813E-01 3.4554E-01 3.4822E-01 3.6452E-01 3.7903E-01
3.9155E-01 4.2151E-01 4.4835E-01 4.6005E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 6.45E-03 2.27E-02 4.27E-02 4.29E-02 2.77E-02 2.76E-02 2.50E-02
1.81E-02
res: 1.52E-02 2.18E-02 1.15E-02 1.54E-02 1.38E-02 1.30E-02 1.16E-02
6.84E-03
res: 8.57E-03 1.16E-02 9.89E-03 7.46E-03 8.98E-03 2.02E-02 3.95E-02
3.26E-02
res: 2.45E-02 2.86E-02 2.62E-02 1.40E-02 8.70E-03 1.98E-02 1.99E-02
1.58E-02
res: 1.81E-02 1.10E-02 1.30E-02 1.08E-02 1.06E-02 1.08E-02 6.67E-03
4.59E-03
ene: -2.77E-01 -2.27E-01 -1.47E-01 -1.31E-01 -7.00E-02 -5.53E-02 -2.21E-02
-1.36E-05
ene: 3.67E-02 4.79E-02 5.91E-02 8.82E-02 9.43E-02 1.28E-01 1.48E-01
1.52E-01
ene: 1.67E-01 1.77E-01 1.94E-01 2.12E-01 2.23E-01 2.28E-01 2.35E-01
2.44E-01
ene: 2.59E-01 2.62E-01 2.67E-01 2.75E-01 3.14E-01 3.23E-01 3.26E-01
3.33E-01
ene: 3.49E-01 3.59E-01 3.70E-01 3.89E-01 4.01E-01 4.03E-01 4.29E-01
4.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2808
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7676E-01 -2.2750E-01 -1.4718E-01 -1.3069E-01 -7.0004E-02 -5.5255E-02
-2.2076E-02 -1.3578E-05 3.6741E-02 4.7908E-02 5.9061E-02 8.8213E-02
9.4340E-02 1.2805E-01 1.4772E-01 1.5229E-01 1.6712E-01 1.7682E-01
1.9434E-01 2.1171E-01 2.2274E-01 2.2799E-01 2.3459E-01 2.4376E-01
2.5880E-01 2.6152E-01 2.6661E-01 2.7504E-01 3.1358E-01 3.2324E-01
3.2618E-01 3.3280E-01 3.4939E-01 3.5909E-01 3.7002E-01 3.8890E-01
4.0148E-01 4.0327E-01 4.2870E-01 4.4884E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 9.07E-03 2.30E-02 4.10E-02 4.22E-02 2.89E-02 2.98E-02 2.54E-02
2.04E-02
res: 2.37E-02 1.43E-02 1.25E-02 1.59E-02 1.23E-02 1.36E-02 8.08E-03
1.40E-02
res: 8.40E-03 1.03E-02 1.63E-02 7.43E-03 7.10E-03 2.14E-02 3.43E-02
3.45E-02
res: 2.64E-02 2.64E-02 1.69E-02 2.00E-02 1.26E-02 1.84E-02 1.91E-02
1.70E-02
res: 1.52E-02 1.30E-02 1.15E-02 1.16E-02 8.63E-03 7.81E-03 6.23E-03
9.82E-03
ene: -2.66E-01 -2.28E-01 -1.63E-01 -1.41E-01 -7.76E-02 -5.69E-02 -6.47E-03
-2.14E-03
ene: 3.41E-02 5.81E-02 7.56E-02 8.14E-02 1.01E-01 1.35E-01 1.43E-01
1.51E-01
ene: 1.67E-01 1.84E-01 1.89E-01 2.05E-01 2.24E-01 2.27E-01 2.39E-01
2.46E-01
ene: 2.60E-01 2.65E-01 2.69E-01 2.75E-01 3.18E-01 3.22E-01 3.25E-01
3.33E-01
ene: 3.50E-01 3.74E-01 3.81E-01 3.83E-01 3.92E-01 4.12E-01 4.17E-01
4.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2820
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6627E-01 -2.2767E-01 -1.6274E-01 -1.4052E-01 -7.7574E-02 -5.6870E-02
-6.4659E-03 -2.1358E-03 3.4084E-02 5.8060E-02 7.5573E-02 8.1384E-02
1.0149E-01 1.3483E-01 1.4295E-01 1.5105E-01 1.6693E-01 1.8374E-01
1.8910E-01 2.0459E-01 2.2447E-01 2.2667E-01 2.3935E-01 2.4617E-01
2.6017E-01 2.6526E-01 2.6926E-01 2.7462E-01 3.1844E-01 3.2217E-01
3.2509E-01 3.3300E-01 3.5043E-01 3.7403E-01 3.8092E-01 3.8331E-01
3.9210E-01 4.1195E-01 4.1676E-01 4.5068E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 1.39E-02 2.05E-02 4.10E-02 4.02E-02 3.08E-02 3.41E-02 2.30E-02
2.28E-02
res: 1.92E-02 1.63E-02 1.50E-02 1.42E-02 1.27E-02 1.08E-02 1.33E-02
1.09E-02
res: 1.24E-02 1.14E-02 1.05E-02 8.76E-03 5.58E-03 9.32E-03 3.59E-02
3.71E-02
res: 2.62E-02 2.56E-02 1.61E-02 1.46E-02 2.18E-02 2.03E-02 1.53E-02
1.42E-02
res: 1.46E-02 1.40E-02 1.02E-02 1.03E-02 7.96E-03 1.17E-02 7.18E-03
5.49E-03
ene: -2.52E-01 -2.37E-01 -1.65E-01 -1.55E-01 -7.35E-02 -6.41E-02 -4.51E-03
3.37E-03
ene: 3.14E-02 4.66E-02 9.60E-02 9.86E-02 1.10E-01 1.27E-01 1.43E-01
1.47E-01
ene: 1.69E-01 1.78E-01 1.93E-01 1.98E-01 2.25E-01 2.27E-01 2.43E-01
2.46E-01
ene: 2.63E-01 2.66E-01 2.72E-01 2.74E-01 3.19E-01 3.20E-01 3.29E-01
3.36E-01
ene: 3.56E-01 3.63E-01 3.71E-01 3.81E-01 4.01E-01 4.21E-01 4.26E-01
4.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2832
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5178E-01 -2.3661E-01 -1.6490E-01 -1.5459E-01 -7.3540E-02 -6.4058E-02
-4.5053E-03 3.3684E-03 3.1391E-02 4.6627E-02 9.6007E-02 9.8555E-02
1.1002E-01 1.2683E-01 1.4250E-01 1.4728E-01 1.6935E-01 1.7832E-01
1.9270E-01 1.9751E-01 2.2547E-01 2.2663E-01 2.4339E-01 2.4597E-01
2.6332E-01 2.6643E-01 2.7162E-01 2.7395E-01 3.1949E-01 3.1992E-01
3.2940E-01 3.3575E-01 3.5644E-01 3.6338E-01 3.7096E-01 3.8112E-01
4.0139E-01 4.2138E-01 4.2561E-01 4.4837E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 1.71E-02 4.02E-02 3.35E-02 4.47E-02 3.66E-02 3.70E-02 1.88E-02
1.67E-02
res: 1.41E-02 1.41E-02 1.51E-02 1.71E-02 1.63E-02 1.38E-02 9.23E-03
7.53E-03
res: 6.87E-03 5.74E-03 7.64E-03 4.55E-03 6.70E-03 3.10E-02 3.45E-02
3.86E-02
res: 2.22E-02 1.41E-02 9.86E-03 1.45E-02 1.51E-02 1.86E-02 2.71E-02
2.48E-02
res: 1.60E-02 1.57E-02 1.30E-02 1.23E-02 1.06E-02 1.06E-02 1.02E-02
8.68E-03
ene: -2.39E-01 -1.96E-01 -1.79E-01 -1.43E-01 -6.23E-02 -4.69E-02 -2.28E-02
7.76E-03
ene: 2.35E-02 2.96E-02 5.33E-02 5.96E-02 9.44E-02 1.04E-01 1.34E-01
1.45E-01
ene: 1.61E-01 1.66E-01 1.99E-01 2.13E-01 2.21E-01 2.24E-01 2.40E-01
2.42E-01
ene: 2.53E-01 2.54E-01 2.63E-01 2.68E-01 3.13E-01 3.15E-01 3.32E-01
3.35E-01
ene: 3.49E-01 3.50E-01 3.73E-01 3.85E-01 3.94E-01 3.98E-01 4.13E-01
4.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2844
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3942E-01 -1.9603E-01 -1.7867E-01 -1.4350E-01 -6.2269E-02 -4.6852E-02
-2.2824E-02 7.7557E-03 2.3524E-02 2.9557E-02 5.3270E-02 5.9558E-02
9.4407E-02 1.0365E-01 1.3350E-01 1.4494E-01 1.6059E-01 1.6571E-01
1.9880E-01 2.1284E-01 2.2102E-01 2.2399E-01 2.3995E-01 2.4192E-01
2.5311E-01 2.5380E-01 2.6284E-01 2.6821E-01 3.1285E-01 3.1538E-01
3.3247E-01 3.3530E-01 3.4922E-01 3.5047E-01 3.7335E-01 3.8514E-01
3.9442E-01 3.9766E-01 4.1290E-01 4.3220E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 1.91E-02 4.10E-02 3.65E-02 4.42E-02 3.60E-02 3.43E-02 1.80E-02
1.72E-02
res: 1.67E-02 1.67E-02 1.33E-02 1.51E-02 1.47E-02 1.42E-02 1.26E-02
9.33E-03
res: 6.97E-03 6.23E-03 9.64E-03 6.60E-03 6.12E-03 3.45E-02 3.50E-02
3.70E-02
res: 2.85E-02 1.26E-02 2.02E-02 7.50E-03 2.36E-02 2.03E-02 1.96E-02
2.26E-02
res: 1.46E-02 1.49E-02 1.26E-02 1.25E-02 1.04E-02 9.94E-03 9.13E-03
9.28E-03
ene: -2.34E-01 -1.93E-01 -1.77E-01 -1.46E-01 -8.01E-02 -6.01E-02 -2.33E-02
-6.01E-03
ene: 2.05E-02 4.52E-02 6.77E-02 7.14E-02 1.05E-01 1.13E-01 1.32E-01
1.38E-01
ene: 1.62E-01 1.66E-01 2.00E-01 2.08E-01 2.27E-01 2.29E-01 2.41E-01
2.45E-01
ene: 2.52E-01 2.53E-01 2.62E-01 2.67E-01 3.18E-01 3.22E-01 3.33E-01
3.41E-01
ene: 3.49E-01 3.52E-01 3.61E-01 3.74E-01 3.93E-01 4.10E-01 4.22E-01
4.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2856
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3436E-01 -1.9330E-01 -1.7674E-01 -1.4611E-01 -8.0106E-02 -6.0129E-02
-2.3280E-02 -6.0067E-03 2.0537E-02 4.5195E-02 6.7700E-02 7.1375E-02
1.0457E-01 1.1345E-01 1.3161E-01 1.3784E-01 1.6198E-01 1.6612E-01
2.0006E-01 2.0798E-01 2.2714E-01 2.2929E-01 2.4103E-01 2.4454E-01
2.5236E-01 2.5316E-01 2.6241E-01 2.6711E-01 3.1829E-01 3.2234E-01
3.3338E-01 3.4081E-01 3.4855E-01 3.5167E-01 3.6146E-01 3.7434E-01
3.9345E-01 4.0969E-01 4.2156E-01 4.4873E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 2.36E-02 3.89E-02 3.91E-02 4.36E-02 3.38E-02 3.41E-02 1.85E-02
1.75E-02
res: 1.79E-02 2.00E-02 1.48E-02 1.37E-02 1.33E-02 9.89E-03 8.13E-03
8.36E-03
res: 1.38E-02 1.06E-02 1.18E-02 1.16E-02 4.93E-03 3.68E-02 3.71E-02
3.36E-02
res: 3.39E-02 1.74E-02 2.33E-02 1.47E-02 2.14E-02 1.82E-02 1.71E-02
1.62E-02
res: 1.80E-02 1.43E-02 1.21E-02 1.16E-02 9.38E-03 7.45E-03 6.19E-03
5.30E-03
ene: -2.25E-01 -1.92E-01 -1.74E-01 -1.52E-01 -9.11E-02 -7.14E-02 -4.57E-02
-2.20E-02
ene: 3.39E-02 6.49E-02 8.10E-02 8.71E-02 1.02E-01 1.23E-01 1.33E-01
1.40E-01
ene: 1.64E-01 1.71E-01 1.96E-01 2.01E-01 2.32E-01 2.37E-01 2.43E-01
2.46E-01
ene: 2.52E-01 2.55E-01 2.62E-01 2.65E-01 3.25E-01 3.28E-01 3.39E-01
3.41E-01
ene: 3.49E-01 3.59E-01 3.60E-01 3.71E-01 3.92E-01 4.07E-01 4.18E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2868
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2451E-01 -1.9165E-01 -1.7392E-01 -1.5207E-01 -9.1127E-02 -7.1439E-02
-4.5707E-02 -2.2048E-02 3.3920E-02 6.4878E-02 8.0955E-02 8.7076E-02
1.0168E-01 1.2315E-01 1.3331E-01 1.4013E-01 1.6352E-01 1.7081E-01
1.9557E-01 2.0102E-01 2.3228E-01 2.3733E-01 2.4346E-01 2.4577E-01
2.5181E-01 2.5468E-01 2.6224E-01 2.6540E-01 3.2471E-01 3.2759E-01
3.3882E-01 3.4068E-01 3.4865E-01 3.5882E-01 3.6037E-01 3.7064E-01
3.9183E-01 4.0662E-01 4.1835E-01 4.2964E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 2.84E-02 3.38E-02 3.91E-02 4.23E-02 3.24E-02 3.18E-02 2.66E-02
2.55E-02
res: 1.63E-02 1.60E-02 1.39E-02 1.45E-02 1.20E-02 9.19E-03 9.46E-03
8.44E-03
res: 1.29E-02 9.76E-03 1.09E-02 7.65E-03 2.18E-02 3.30E-02 3.72E-02
3.57E-02
res: 2.86E-02 2.69E-02 2.17E-02 1.91E-02 1.99E-02 1.82E-02 1.68E-02
1.63E-02
res: 1.45E-02 1.31E-02 1.37E-02 1.23E-02 7.26E-03 5.61E-03 5.13E-03
7.01E-03
ene: -2.11E-01 -1.98E-01 -1.67E-01 -1.59E-01 -9.13E-02 -8.16E-02 -5.27E-02
-4.13E-02
ene: 5.15E-02 6.88E-02 8.14E-02 9.22E-02 1.16E-01 1.29E-01 1.32E-01
1.40E-01
ene: 1.71E-01 1.82E-01 1.84E-01 1.94E-01 2.37E-01 2.41E-01 2.43E-01
2.45E-01
ene: 2.56E-01 2.57E-01 2.63E-01 2.65E-01 3.28E-01 3.31E-01 3.33E-01
3.40E-01
ene: 3.53E-01 3.63E-01 3.74E-01 3.81E-01 3.90E-01 3.99E-01 4.09E-01
4.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2880
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1137E-01 -1.9830E-01 -1.6736E-01 -1.5935E-01 -9.1278E-02 -8.1627E-02
-5.2714E-02 -4.1299E-02 5.1494E-02 6.8788E-02 8.1363E-02 9.2161E-02
1.1644E-01 1.2920E-01 1.3215E-01 1.3980E-01 1.7102E-01 1.8243E-01
1.8401E-01 1.9386E-01 2.3689E-01 2.4053E-01 2.4253E-01 2.4502E-01
2.5560E-01 2.5690E-01 2.6319E-01 2.6455E-01 3.2758E-01 3.3083E-01
3.3316E-01 3.4031E-01 3.5318E-01 3.6269E-01 3.7414E-01 3.8104E-01
3.9003E-01 3.9866E-01 4.0920E-01 4.3169E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 1.53E-03 3.20E-03 4.12E-02 3.89E-02 3.60E-02 2.71E-02 1.66E-02
1.77E-02
res: 1.40E-02 1.26E-02 1.59E-02 1.25E-02 1.03E-02 9.57E-03 1.07E-02
1.10E-02
res: 1.10E-02 1.18E-02 4.66E-03 4.52E-03 5.89E-03 5.58E-03 3.76E-02
3.85E-02
res: 3.61E-02 3.22E-02 1.23E-02 9.10E-03 1.25E-02 1.44E-02 1.85E-02
1.71E-02
res: 7.60E-03 7.94E-03 7.77E-03 9.72E-03 1.18E-02 6.00E-03 8.45E-03
8.97E-03
ene: -3.12E-01 -2.93E-01 -1.37E-01 -1.26E-01 -8.18E-02 -6.48E-02 1.91E-02
4.78E-02
ene: 6.80E-02 7.91E-02 9.56E-02 1.10E-01 1.36E-01 1.45E-01 1.50E-01
1.58E-01
ene: 1.69E-01 1.78E-01 1.98E-01 2.00E-01 2.07E-01 2.15E-01 2.48E-01
2.55E-01
ene: 2.58E-01 2.65E-01 2.83E-01 2.98E-01 3.10E-01 3.15E-01 3.37E-01
3.47E-01
ene: 3.52E-01 3.62E-01 3.77E-01 3.97E-01 4.02E-01 4.15E-01 4.36E-01
4.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2892
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1197E-01 -2.9279E-01 -1.3724E-01 -1.2600E-01 -8.1756E-02 -6.4822E-02
1.9123E-02 4.7814E-02 6.7961E-02 7.9116E-02 9.5566E-02 1.1024E-01
1.3586E-01 1.4530E-01 1.5025E-01 1.5833E-01 1.6886E-01 1.7774E-01
1.9818E-01 1.9977E-01 2.0723E-01 2.1475E-01 2.4824E-01 2.5532E-01
2.5815E-01 2.6549E-01 2.8291E-01 2.9768E-01 3.1021E-01 3.1496E-01
3.3664E-01 3.4658E-01 3.5236E-01 3.6164E-01 3.7714E-01 3.9677E-01
4.0190E-01 4.1467E-01 4.3591E-01 4.4161E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 2.13E-03 3.88E-03 3.91E-02 4.01E-02 2.63E-02 2.58E-02 1.86E-02
1.80E-02
res: 1.28E-02 1.56E-02 7.94E-03 6.50E-03 1.62E-02 1.62E-02 1.26E-02
1.34E-02
res: 1.19E-02 1.19E-02 5.50E-03 6.88E-03 6.82E-03 5.74E-03 3.43E-02
3.82E-02
res: 3.07E-02 2.58E-02 8.99E-03 6.10E-03 1.32E-02 1.51E-02 2.19E-02
1.79E-02
res: 7.32E-03 8.11E-03 1.03E-02 9.40E-03 9.24E-03 6.77E-03 1.00E-02
5.82E-03
ene: -3.07E-01 -2.88E-01 -1.68E-01 -1.53E-01 -4.96E-02 -3.14E-02 2.81E-02
4.63E-02
ene: 6.93E-02 7.50E-02 9.70E-02 1.06E-01 1.34E-01 1.42E-01 1.48E-01
1.56E-01
ene: 1.72E-01 1.83E-01 1.96E-01 1.99E-01 2.06E-01 2.10E-01 2.47E-01
2.51E-01
ene: 2.59E-01 2.66E-01 2.88E-01 3.02E-01 3.09E-01 3.15E-01 3.35E-01
3.43E-01
ene: 3.59E-01 3.68E-01 3.73E-01 3.88E-01 3.94E-01 4.18E-01 4.26E-01
4.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2904
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0661E-01 -2.8839E-01 -1.6815E-01 -1.5349E-01 -4.9646E-02 -3.1425E-02
2.8078E-02 4.6305E-02 6.9321E-02 7.5024E-02 9.6988E-02 1.0567E-01
1.3405E-01 1.4243E-01 1.4798E-01 1.5568E-01 1.7205E-01 1.8347E-01
1.9646E-01 1.9917E-01 2.0568E-01 2.0988E-01 2.4650E-01 2.5093E-01
2.5940E-01 2.6584E-01 2.8837E-01 3.0197E-01 3.0912E-01 3.1485E-01
3.3491E-01 3.4289E-01 3.5948E-01 3.6820E-01 3.7313E-01 3.8753E-01
3.9383E-01 4.1778E-01 4.2609E-01 4.4466E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 3.9900E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 8.1197E-01 el/bohr^3 at reduced coord. 0.0250 0.8600 0.8222
ETOT 4 -179.01662934957 4.400E+00 4.518E-02 6.542E+04 2.620E-01
1.607E-01
scprqt: <Vxc>= -4.9636628E-01 hartree
findmin : lambda_predict 6.6122E-01 etotal_predict -1.8576163338E+02
scfcge: actual 4-0-3 9.2700E-01 -1.790166293496E+02 1.9657E+04
scfcge: predict 6.6122E-01 not close enough => continue minim.

ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 1.17E-04 6.45E-04 1.34E-03 7.89E-04 1.70E-03 4.79E-03 3.47E-03
2.82E-03
res: 5.92E-03 5.24E-03 1.23E-02 9.75E-03 1.29E-02 1.20E-02 1.01E-02
6.51E-03
res: 5.10E-03 6.87E-03 1.02E-02 3.83E-03 2.99E-03 7.05E-03 3.49E-03
4.54E-03
res: 1.96E-03 7.99E-04 6.83E-03 1.42E-02 6.45E-03 1.37E-02 1.36E-02
1.53E-02
res: 1.57E-02 1.40E-02 1.48E-02 1.53E-02 1.48E-02 1.24E-02 1.14E-02
1.05E-02
ene: -3.75E-01 -2.64E-01 -2.00E-01 -1.78E-01 -1.32E-01 -1.18E-01 -7.97E-02
-6.72E-02
ene: -6.48E-02 -6.36E-02 -5.99E-02 -5.27E-02 -4.69E-02 -4.38E-02 -3.57E-02
-3.31E-02
ene: -2.49E-02 -2.24E-02 -1.78E-02 -1.33E-02 -1.01E-02 -6.20E-03 -4.33E-03
-3.19E-03
ene: 2.75E-02 3.40E-02 5.07E-02 5.97E-02 1.13E-01 1.40E-01 1.88E-01
2.39E-01
ene: 2.55E-01 2.83E-01 2.88E-01 2.90E-01 3.45E-01 3.54E-01 3.61E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3084
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.7484E-01 -2.6447E-01 -1.9959E-01 -1.7783E-01 -1.3158E-01 -1.1795E-01
-7.9691E-02 -6.7193E-02 -6.4787E-02 -6.3556E-02 -5.9898E-02 -5.2670E-02
-4.6896E-02 -4.3773E-02 -3.5667E-02 -3.3133E-02 -2.4939E-02 -2.2396E-02
-1.7812E-02 -1.3269E-02 -1.0065E-02 -6.1965E-03 -4.3317E-03 -3.1926E-03
2.7487E-02 3.4046E-02 5.0662E-02 5.9737E-02 1.1316E-01 1.3977E-01
1.8774E-01 2.3885E-01 2.5536E-01 2.8272E-01 2.8781E-01 2.9035E-01
3.4520E-01 3.5400E-01 3.6075E-01 3.9884E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 1.72E-04 4.99E-04 6.44E-04 1.75E-03 3.27E-03 2.07E-03 2.92E-03
4.92E-03
res: 5.42E-03 1.04E-02 8.78E-03 1.27E-02 1.35E-02 1.18E-02 9.59E-03
9.01E-03
res: 1.19E-02 2.77E-03 8.30E-03 3.95E-03 5.48E-03 7.57E-03 4.33E-03
2.20E-03
res: 3.01E-03 1.67E-03 1.03E-02 1.17E-02 1.01E-02 1.34E-02 1.15E-02
1.07E-02
res: 1.32E-02 1.42E-02 1.54E-02 1.52E-02 1.29E-02 1.62E-02 1.13E-02
1.12E-02
ene: -3.69E-01 -2.74E-01 -2.03E-01 -1.85E-01 -1.34E-01 -1.01E-01 -8.76E-02
-6.75E-02
ene: -6.56E-02 -5.90E-02 -5.79E-02 -5.10E-02 -4.67E-02 -4.34E-02 -3.45E-02
-3.28E-02
ene: -2.52E-02 -2.30E-02 -2.11E-02 -1.39E-02 -1.27E-02 -5.85E-03 -3.88E-03
-2.04E-03
ene: 2.06E-02 3.05E-02 4.87E-02 7.02E-02 1.38E-01 1.64E-01 1.80E-01
2.41E-01
ene: 2.53E-01 2.73E-01 2.81E-01 2.87E-01 3.19E-01 3.45E-01 3.69E-01
3.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3096
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.6861E-01 -2.7408E-01 -2.0342E-01 -1.8499E-01 -1.3358E-01 -1.0052E-01
-8.7638E-02 -6.7516E-02 -6.5641E-02 -5.9000E-02 -5.7857E-02 -5.0980E-02
-4.6709E-02 -4.3438E-02 -3.4463E-02 -3.2774E-02 -2.5182E-02 -2.3042E-02
-2.1136E-02 -1.3872E-02 -1.2653E-02 -5.8462E-03 -3.8785E-03 -2.0353E-03
2.0601E-02 3.0497E-02 4.8720E-02 7.0194E-02 1.3814E-01 1.6412E-01
1.8004E-01 2.4133E-01 2.5333E-01 2.7349E-01 2.8074E-01 2.8732E-01
3.1947E-01 3.4468E-01 3.6903E-01 3.8162E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 1.85E-04 2.94E-04 8.86E-04 2.15E-03 1.86E-03 2.42E-03 3.32E-03
6.10E-03
res: 8.55E-03 9.06E-03 1.16E-02 1.35E-02 1.34E-02 1.12E-02 1.11E-02
1.17E-02
res: 1.27E-02 4.72E-03 7.36E-03 8.00E-03 4.97E-03 6.57E-03 4.60E-03
2.65E-03
res: 2.78E-03 3.25E-03 8.84E-03 1.04E-02 8.98E-03 1.28E-02 1.41E-02
1.13E-02
res: 1.25E-02 1.48E-02 1.45E-02 1.38E-02 1.42E-02 1.63E-02 9.65E-03
1.34E-02
ene: -3.56E-01 -2.94E-01 -2.04E-01 -1.86E-01 -1.39E-01 -1.09E-01 -7.43E-02
-6.61E-02
ene: -6.41E-02 -5.56E-02 -5.44E-02 -5.30E-02 -4.80E-02 -3.84E-02 -3.33E-02
-3.27E-02
ene: -2.70E-02 -2.55E-02 -2.09E-02 -1.70E-02 -1.30E-02 -6.65E-03 -2.84E-03
-6.99E-04
ene: 1.38E-02 1.77E-02 7.13E-02 8.84E-02 1.58E-01 1.66E-01 2.03E-01
2.40E-01
ene: 2.47E-01 2.68E-01 2.72E-01 2.87E-01 2.97E-01 3.33E-01 3.64E-01
3.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3108
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5641E-01 -2.9361E-01 -2.0418E-01 -1.8592E-01 -1.3916E-01 -1.0911E-01
-7.4295E-02 -6.6127E-02 -6.4104E-02 -5.5642E-02 -5.4441E-02 -5.3044E-02
-4.8048E-02 -3.8426E-02 -3.3327E-02 -3.2676E-02 -2.6966E-02 -2.5451E-02
-2.0856E-02 -1.6969E-02 -1.2970E-02 -6.6516E-03 -2.8432E-03 -6.9909E-04
1.3779E-02 1.7660E-02 7.1316E-02 8.8368E-02 1.5822E-01 1.6576E-01
2.0253E-01 2.3985E-01 2.4655E-01 2.6768E-01 2.7151E-01 2.8657E-01
2.9693E-01 3.3256E-01 3.6371E-01 3.6750E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 1.78E-04 1.96E-04 1.35E-03 1.89E-03 1.50E-03 1.81E-03 6.01E-03
6.80E-03
res: 8.34E-03 9.31E-03 1.22E-02 1.18E-02 1.32E-02 1.34E-02 1.25E-02
1.29E-02
res: 1.07E-02 8.99E-03 7.82E-03 8.46E-03 3.51E-03 3.82E-03 4.49E-03
3.20E-03
res: 5.03E-03 5.46E-03 5.29E-03 8.89E-03 9.61E-03 1.33E-02 1.24E-02
1.40E-02
res: 1.42E-02 1.43E-02 1.46E-02 1.43E-02 1.31E-02 1.31E-02 1.48E-02
1.35E-02
ene: -3.39E-01 -3.17E-01 -1.98E-01 -1.90E-01 -1.37E-01 -1.25E-01 -6.62E-02
-6.27E-02
ene: -6.11E-02 -6.10E-02 -5.14E-02 -5.00E-02 -4.52E-02 -3.99E-02 -3.38E-02
-3.36E-02
ene: -2.65E-02 -2.41E-02 -2.18E-02 -1.96E-02 -1.16E-02 -8.98E-03 -1.39E-03
-2.12E-04
ene: 9.69E-03 1.00E-02 1.09E-01 1.11E-01 1.36E-01 1.52E-01 2.30E-01
2.41E-01
ene: 2.55E-01 2.64E-01 2.67E-01 2.82E-01 3.06E-01 3.26E-01 3.34E-01
3.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3120
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3881E-01 -3.1702E-01 -1.9815E-01 -1.9013E-01 -1.3687E-01 -1.2515E-01
-6.6210E-02 -6.2728E-02 -6.1109E-02 -6.0964E-02 -5.1445E-02 -4.9957E-02
-4.5231E-02 -3.9922E-02 -3.3769E-02 -3.3619E-02 -2.6524E-02 -2.4060E-02
-2.1797E-02 -1.9622E-02 -1.1598E-02 -8.9758E-03 -1.3861E-03 -2.1183E-04
9.6897E-03 1.0011E-02 1.0929E-01 1.1086E-01 1.3562E-01 1.5244E-01
2.2957E-01 2.4083E-01 2.5475E-01 2.6360E-01 2.6726E-01 2.8236E-01
3.0649E-01 3.2586E-01 3.3417E-01 3.5033E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 2.22E-04 8.15E-04 1.52E-03 1.22E-03 2.61E-03 2.28E-03 3.78E-03
6.48E-03
res: 3.78E-03 6.94E-03 7.33E-03 8.74E-03 1.11E-02 1.24E-02 1.29E-02
1.11E-02
res: 7.15E-03 6.43E-03 8.69E-03 5.26E-03 2.88E-03 4.44E-03 7.36E-03
3.43E-03
res: 4.31E-03 2.24E-03 1.07E-02 2.54E-03 2.79E-03 1.09E-02 1.06E-02
1.26E-02
res: 1.37E-02 1.35E-02 1.45E-02 1.50E-02 1.48E-02 1.26E-02 1.29E-02
1.05E-02
ene: -3.59E-01 -2.52E-01 -1.89E-01 -1.73E-01 -1.28E-01 -1.10E-01 -8.62E-02
-8.11E-02
ene: -7.33E-02 -6.28E-02 -5.73E-02 -5.13E-02 -4.47E-02 -4.13E-02 -3.43E-02
-3.30E-02
ene: -2.82E-02 -2.42E-02 -2.08E-02 -1.77E-02 -1.29E-02 -1.01E-02 -6.66E-03
2.36E-03
ene: 2.24E-02 3.57E-02 4.12E-02 5.95E-02 1.15E-01 1.24E-01 1.50E-01
1.75E-01
ene: 2.09E-01 2.63E-01 2.79E-01 3.07E-01 3.20E-01 3.56E-01 3.68E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3132
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5943E-01 -2.5243E-01 -1.8862E-01 -1.7284E-01 -1.2821E-01 -1.0968E-01
-8.6174E-02 -8.1144E-02 -7.3318E-02 -6.2781E-02 -5.7265E-02 -5.1263E-02
-4.4683E-02 -4.1299E-02 -3.4332E-02 -3.2974E-02 -2.8206E-02 -2.4218E-02
-2.0766E-02 -1.7678E-02 -1.2934E-02 -1.0145E-02 -6.6637E-03 2.3614E-03
2.2359E-02 3.5700E-02 4.1230E-02 5.9519E-02 1.1464E-01 1.2430E-01
1.5009E-01 1.7474E-01 2.0948E-01 2.6282E-01 2.7932E-01 3.0656E-01
3.2039E-01 3.5619E-01 3.6811E-01 4.0368E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 2.87E-04 7.06E-04 9.04E-04 2.04E-03 2.98E-03 2.77E-03 2.65E-03
3.91E-03
res: 5.11E-03 6.92E-03 1.07E-02 8.93E-03 1.18E-02 1.25E-02 1.31E-02
9.95E-03
res: 9.14E-03 6.75E-03 8.81E-03 4.36E-03 3.03E-03 4.05E-03 8.86E-03
4.07E-03
res: 2.85E-03 4.14E-03 9.56E-03 3.53E-03 4.18E-03 1.09E-02 1.21E-02
1.38E-02
res: 1.48E-02 1.18E-02 1.30E-02 1.43E-02 1.43E-02 1.28E-02 1.27E-02
1.18E-02
ene: -3.53E-01 -2.62E-01 -1.93E-01 -1.78E-01 -1.27E-01 -9.94E-02 -9.25E-02
-8.34E-02
ene: -6.43E-02 -6.03E-02 -5.65E-02 -5.36E-02 -4.21E-02 -4.05E-02 -3.85E-02
-3.39E-02
ene: -2.76E-02 -2.42E-02 -2.17E-02 -1.78E-02 -1.57E-02 -8.98E-03 -6.97E-03
4.65E-03
ene: 2.70E-02 2.96E-02 3.95E-02 5.27E-02 1.11E-01 1.49E-01 1.65E-01
1.86E-01
ene: 2.02E-01 2.54E-01 2.94E-01 3.03E-01 3.19E-01 3.56E-01 3.61E-01
3.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3144
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5334E-01 -2.6175E-01 -1.9274E-01 -1.7787E-01 -1.2700E-01 -9.9409E-02
-9.2472E-02 -8.3444E-02 -6.4341E-02 -6.0302E-02 -5.6459E-02 -5.3582E-02
-4.2093E-02 -4.0452E-02 -3.8492E-02 -3.3885E-02 -2.7568E-02 -2.4163E-02
-2.1688E-02 -1.7810E-02 -1.5674E-02 -8.9767E-03 -6.9711E-03 4.6505E-03
2.7030E-02 2.9613E-02 3.9549E-02 5.2665E-02 1.1060E-01 1.4855E-01
1.6486E-01 1.8625E-01 2.0177E-01 2.5353E-01 2.9380E-01 3.0288E-01
3.1946E-01 3.5602E-01 3.6141E-01 3.9122E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 3.10E-04 5.36E-04 1.08E-03 2.23E-03 1.96E-03 3.18E-03 2.51E-03
4.13E-03
res: 3.86E-03 9.70E-03 1.03E-02 1.14E-02 1.24E-02 1.25E-02 1.28E-02
1.13E-02
res: 8.16E-03 5.61E-03 9.73E-03 4.58E-03 3.88E-03 6.98E-03 4.42E-03
4.26E-03
res: 3.09E-03 5.50E-03 7.81E-03 4.07E-03 6.18E-03 1.36E-02 1.22E-02
1.37E-02
res: 1.39E-02 1.35E-02 1.44E-02 1.27E-02 1.13E-02 1.51E-02 1.10E-02
1.26E-02
ene: -3.41E-01 -2.81E-01 -1.94E-01 -1.79E-01 -1.29E-01 -1.08E-01 -8.24E-02
-7.93E-02
ene: -6.05E-02 -6.01E-02 -5.39E-02 -5.14E-02 -4.59E-02 -4.35E-02 -3.60E-02
-3.40E-02
ene: -2.94E-02 -2.61E-02 -2.22E-02 -1.94E-02 -1.58E-02 -1.20E-02 -3.58E-03
6.02E-03
ene: 1.66E-02 2.71E-02 4.24E-02 7.85E-02 9.43E-02 1.74E-01 1.77E-01
2.04E-01
ene: 2.10E-01 2.39E-01 2.74E-01 3.00E-01 3.41E-01 3.47E-01 3.65E-01
3.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3156
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4141E-01 -2.8052E-01 -1.9394E-01 -1.7902E-01 -1.2882E-01 -1.0832E-01
-8.2358E-02 -7.9303E-02 -6.0548E-02 -6.0115E-02 -5.3889E-02 -5.1418E-02
-4.5879E-02 -4.3522E-02 -3.5982E-02 -3.4027E-02 -2.9400E-02 -2.6071E-02
-2.2165E-02 -1.9374E-02 -1.5825E-02 -1.1981E-02 -3.5844E-03 6.0248E-03
1.6608E-02 2.7083E-02 4.2355E-02 7.8480E-02 9.4284E-02 1.7433E-01
1.7720E-01 2.0412E-01 2.0955E-01 2.3877E-01 2.7437E-01 2.9950E-01
3.4120E-01 3.4663E-01 3.6495E-01 3.7588E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 3.35E-04 4.02E-04 1.46E-03 2.00E-03 1.74E-03 2.30E-03 2.61E-03
3.05E-03
res: 7.21E-03 1.01E-02 1.06E-02 1.21E-02 1.25E-02 1.29E-02 1.16E-02
1.26E-02
res: 7.31E-03 6.13E-03 9.04E-03 7.38E-03 3.88E-03 4.28E-03 5.52E-03
4.99E-03
res: 3.25E-03 4.65E-03 3.86E-03 4.15E-03 9.00E-03 1.24E-02 1.22E-02
1.32E-02
res: 1.47E-02 1.48E-02 1.37E-02 1.22E-02 1.41E-02 1.32E-02 1.01E-02
1.17E-02
ene: -3.24E-01 -3.03E-01 -1.89E-01 -1.83E-01 -1.27E-01 -1.19E-01 -7.35E-02
-7.24E-02
ene: -6.57E-02 -6.18E-02 -5.31E-02 -4.95E-02 -4.69E-02 -4.38E-02 -3.74E-02
-3.35E-02
ene: -3.03E-02 -2.90E-02 -2.21E-02 -2.12E-02 -1.49E-02 -1.43E-02 -2.46E-04
3.17E-03
ene: 1.55E-02 1.98E-02 5.72E-02 7.49E-02 1.19E-01 1.61E-01 1.88E-01
2.02E-01
ene: 2.24E-01 2.40E-01 2.77E-01 2.99E-01 3.16E-01 3.36E-01 3.73E-01
3.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3168
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2426E-01 -3.0310E-01 -1.8914E-01 -1.8268E-01 -1.2694E-01 -1.1915E-01
-7.3523E-02 -7.2377E-02 -6.5670E-02 -6.1763E-02 -5.3093E-02 -4.9508E-02
-4.6873E-02 -4.3794E-02 -3.7415E-02 -3.3483E-02 -3.0295E-02 -2.9009E-02
-2.2069E-02 -2.1191E-02 -1.4912E-02 -1.4337E-02 -2.4618E-04 3.1653E-03
1.5480E-02 1.9791E-02 5.7222E-02 7.4946E-02 1.1885E-01 1.6057E-01
1.8806E-01 2.0211E-01 2.2441E-01 2.3962E-01 2.7716E-01 2.9949E-01
3.1596E-01 3.3600E-01 3.7341E-01 3.7967E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 3.38E-04 1.19E-03 1.60E-03 2.00E-03 7.97E-04 2.97E-03 4.14E-03
6.65E-03
res: 7.37E-03 3.53E-03 6.52E-03 6.09E-03 4.36E-03 1.23E-02 1.25E-02
1.24E-02
res: 1.08E-02 8.93E-03 6.73E-03 4.66E-03 4.11E-03 3.47E-03 5.92E-03
2.89E-03
res: 2.66E-03 4.00E-03 7.48E-03 2.36E-03 2.80E-03 4.77E-03 1.01E-02
9.48E-03
res: 1.06E-02 1.21E-02 1.26E-02 1.47E-02 1.44E-02 1.22E-02 1.21E-02
7.39E-03
ene: -3.29E-01 -2.30E-01 -1.87E-01 -1.68E-01 -1.31E-01 -1.10E-01 -9.61E-02
-9.52E-02
ene: -7.18E-02 -6.58E-02 -5.22E-02 -4.91E-02 -4.43E-02 -4.04E-02 -3.44E-02
-3.15E-02
ene: -2.82E-02 -2.65E-02 -2.18E-02 -1.65E-02 -1.32E-02 -9.63E-03 -6.93E-03
1.78E-03
ene: 1.08E-02 3.92E-02 4.19E-02 6.34E-02 8.48E-02 9.75E-02 1.36E-01
1.60E-01
ene: 1.69E-01 2.04E-01 2.31E-01 2.65E-01 2.76E-01 3.23E-01 3.65E-01
4.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3180
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2932E-01 -2.2955E-01 -1.8742E-01 -1.6786E-01 -1.3099E-01 -1.1036E-01
-9.6126E-02 -9.5244E-02 -7.1758E-02 -6.5842E-02 -5.2207E-02 -4.9145E-02
-4.4261E-02 -4.0440E-02 -3.4369E-02 -3.1546E-02 -2.8228E-02 -2.6494E-02
-2.1800E-02 -1.6513E-02 -1.3203E-02 -9.6329E-03 -6.9320E-03 1.7839E-03
1.0834E-02 3.9194E-02 4.1880E-02 6.3449E-02 8.4772E-02 9.7506E-02
1.3588E-01 1.6024E-01 1.6943E-01 2.0416E-01 2.3147E-01 2.6460E-01
2.7603E-01 3.2295E-01 3.6453E-01 4.3585E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 4.05E-04 1.08E-03 1.61E-03 1.79E-03 7.95E-04 4.28E-03 4.40E-03
4.13E-03
res: 3.09E-03 5.70E-03 5.24E-03 9.23E-03 8.91E-03 1.13E-02 1.28E-02
1.27E-02
res: 1.02E-02 6.09E-03 7.10E-03 6.00E-03 2.49E-03 3.86E-03 7.50E-03
4.78E-03
res: 3.34E-03 6.81E-03 3.48E-03 2.94E-03 3.49E-03 6.59E-03 9.44E-03
1.07E-02
res: 1.19E-02 1.24E-02 1.26E-02 1.33E-02 1.45E-02 1.15E-02 1.23E-02
1.09E-02
ene: -3.24E-01 -2.38E-01 -1.86E-01 -1.74E-01 -1.24E-01 -1.09E-01 -1.03E-01
-9.55E-02
ene: -6.49E-02 -6.26E-02 -5.32E-02 -4.81E-02 -4.63E-02 -4.06E-02 -3.74E-02
-3.20E-02
ene: -3.05E-02 -2.70E-02 -2.17E-02 -1.67E-02 -1.42E-02 -1.04E-02 -7.07E-03
4.98E-03
ene: 1.51E-02 3.02E-02 3.87E-02 5.85E-02 7.16E-02 1.15E-01 1.32E-01
1.77E-01
ene: 1.87E-01 2.11E-01 2.35E-01 2.47E-01 3.04E-01 3.61E-01 3.73E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3192
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2351E-01 -2.3830E-01 -1.8638E-01 -1.7409E-01 -1.2408E-01 -1.0935E-01
-1.0274E-01 -9.5526E-02 -6.4856E-02 -6.2570E-02 -5.3180E-02 -4.8074E-02
-4.6298E-02 -4.0587E-02 -3.7373E-02 -3.1959E-02 -3.0475E-02 -2.6977E-02
-2.1668E-02 -1.6713E-02 -1.4183E-02 -1.0418E-02 -7.0661E-03 4.9758E-03
1.5091E-02 3.0223E-02 3.8659E-02 5.8550E-02 7.1554E-02 1.1545E-01
1.3174E-01 1.7722E-01 1.8732E-01 2.1126E-01 2.3545E-01 2.4742E-01
3.0445E-01 3.6061E-01 3.7305E-01 3.8455E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 4.70E-04 8.54E-04 1.73E-03 2.04E-03 1.92E-03 2.20E-03 3.11E-03
3.44E-03
res: 2.99E-03 7.57E-03 6.90E-03 8.26E-03 1.05E-02 1.24E-02 1.23E-02
1.28E-02
res: 1.01E-02 6.44E-03 4.47E-03 5.89E-03 4.16E-03 4.44E-03 4.10E-03
7.20E-03
res: 3.60E-03 5.23E-03 3.54E-03 3.66E-03 5.58E-03 9.70E-03 7.90E-03
1.04E-02
res: 1.19E-02 1.33E-02 1.41E-02 1.26E-02 1.24E-02 1.45E-02 1.08E-02
1.11E-02
ene: -3.12E-01 -2.55E-01 -1.84E-01 -1.77E-01 -1.19E-01 -1.12E-01 -1.05E-01
-8.75E-02
ene: -6.45E-02 -5.53E-02 -5.40E-02 -5.09E-02 -4.57E-02 -4.39E-02 -3.94E-02
-3.53E-02
ene: -3.32E-02 -3.07E-02 -2.30E-02 -2.18E-02 -1.34E-02 -7.78E-03 -7.28E-03
4.88E-03
ene: 1.52E-02 2.31E-02 3.27E-02 5.39E-02 8.85E-02 1.23E-01 1.38E-01
1.71E-01
ene: 1.95E-01 2.24E-01 2.51E-01 2.88E-01 3.19E-01 3.44E-01 3.86E-01
3.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3204
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1218E-01 -2.5547E-01 -1.8430E-01 -1.7729E-01 -1.1917E-01 -1.1233E-01
-1.0503E-01 -8.7492E-02 -6.4494E-02 -5.5334E-02 -5.4012E-02 -5.0880E-02
-4.5749E-02 -4.3949E-02 -3.9443E-02 -3.5321E-02 -3.3177E-02 -3.0655E-02
-2.3042E-02 -2.1752E-02 -1.3416E-02 -7.7786E-03 -7.2807E-03 4.8846E-03
1.5194E-02 2.3075E-02 3.2706E-02 5.3892E-02 8.8504E-02 1.2315E-01
1.3794E-01 1.7065E-01 1.9504E-01 2.2392E-01 2.5074E-01 2.8784E-01
3.1860E-01 3.4363E-01 3.8573E-01 3.8964E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 5.43E-04 6.79E-04 2.08E-03 2.39E-03 2.32E-03 2.49E-03 6.57E-04
6.42E-04
res: 6.59E-03 7.69E-03 7.79E-03 8.33E-03 1.01E-02 1.21E-02 1.33E-02
1.33E-02
res: 8.05E-03 6.03E-03 6.46E-03 7.00E-03 4.94E-03 6.49E-03 4.81E-03
5.91E-03
res: 3.63E-03 3.37E-03 3.47E-03 3.69E-03 8.07E-03 9.51E-03 8.56E-03
9.63E-03
res: 1.18E-02 1.30E-02 1.34E-02 1.23E-02 1.45E-02 1.49E-02 1.27E-02
1.04E-02
ene: -2.96E-01 -2.76E-01 -1.81E-01 -1.79E-01 -1.20E-01 -1.18E-01 -8.98E-02
-7.87E-02
ene: -7.03E-02 -6.45E-02 -5.42E-02 -5.27E-02 -4.58E-02 -4.21E-02 -4.09E-02
-3.81E-02
ene: -3.46E-02 -3.38E-02 -2.49E-02 -2.46E-02 -1.20E-02 -9.52E-03 -2.68E-03
1.20E-03
ene: 1.84E-02 2.32E-02 3.21E-02 4.05E-02 1.17E-01 1.32E-01 1.42E-01
1.59E-01
ene: 1.95E-01 2.20E-01 2.87E-01 3.12E-01 3.30E-01 3.44E-01 3.62E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3216
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9600E-01 -2.7625E-01 -1.8126E-01 -1.7872E-01 -1.2038E-01 -1.1815E-01
-8.9758E-02 -7.8722E-02 -7.0343E-02 -6.4518E-02 -5.4178E-02 -5.2736E-02
-4.5839E-02 -4.2133E-02 -4.0901E-02 -3.8102E-02 -3.4593E-02 -3.3781E-02
-2.4948E-02 -2.4591E-02 -1.1968E-02 -9.5163E-03 -2.6790E-03 1.1973E-03
1.8427E-02 2.3217E-02 3.2077E-02 4.0486E-02 1.1684E-01 1.3152E-01
1.4173E-01 1.5892E-01 1.9489E-01 2.2033E-01 2.8659E-01 3.1223E-01
3.3035E-01 3.4379E-01 3.6154E-01 4.0956E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 4.42E-04 7.51E-04 1.97E-03 2.98E-03 2.75E-03 1.93E-03 4.83E-03
2.29E-03
res: 8.63E-03 3.23E-03 9.02E-03 3.84E-03 5.43E-03 8.23E-03 1.05E-02
1.10E-02
res: 1.08E-02 1.18E-02 4.51E-03 4.44E-03 1.59E-03 2.38E-03 2.00E-03
2.62E-03
res: 2.36E-03 1.80E-03 2.67E-03 2.12E-03 3.53E-03 3.97E-03 9.37E-03
9.67E-03
res: 1.01E-02 1.06E-02 1.21E-02 1.28E-02 1.24E-02 1.37E-02 9.09E-03
7.17E-03
ene: -2.86E-01 -2.34E-01 -1.99E-01 -1.73E-01 -1.18E-01 -1.14E-01 -1.07E-01
-8.80E-02
ene: -7.78E-02 -6.78E-02 -5.72E-02 -5.10E-02 -4.15E-02 -4.02E-02 -3.04E-02
-2.58E-02
ene: -2.04E-02 -1.69E-02 -1.47E-02 -1.36E-02 -9.83E-03 -7.32E-03 -4.73E-03
3.19E-03
ene: 7.99E-03 1.24E-02 4.48E-02 5.12E-02 5.54E-02 7.04E-02 1.44E-01
1.66E-01
ene: 1.74E-01 1.87E-01 2.06E-01 2.21E-01 2.31E-01 2.64E-01 3.97E-01
4.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3228
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8608E-01 -2.3353E-01 -1.9930E-01 -1.7320E-01 -1.1782E-01 -1.1399E-01
-1.0660E-01 -8.7974E-02 -7.7828E-02 -6.7751E-02 -5.7194E-02 -5.1017E-02
-4.1537E-02 -4.0242E-02 -3.0408E-02 -2.5782E-02 -2.0393E-02 -1.6947E-02
-1.4662E-02 -1.3637E-02 -9.8306E-03 -7.3162E-03 -4.7291E-03 3.1936E-03
7.9893E-03 1.2379E-02 4.4772E-02 5.1169E-02 5.5430E-02 7.0411E-02
1.4443E-01 1.6551E-01 1.7380E-01 1.8654E-01 2.0598E-01 2.2104E-01
2.3058E-01 2.6380E-01 3.9681E-01 4.4219E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 4.85E-04 8.29E-04 1.82E-03 2.71E-03 2.18E-03 2.68E-03 3.17E-03
2.02E-03
res: 6.56E-03 8.45E-03 4.67E-03 3.33E-03 7.23E-03 7.78E-03 1.13E-02
1.32E-02
res: 1.09E-02 1.07E-02 4.35E-03 4.79E-03 2.11E-03 3.92E-03 2.84E-03
2.97E-03
res: 2.78E-03 3.25E-03 2.99E-03 2.73E-03 3.85E-03 4.01E-03 7.97E-03
8.46E-03
res: 1.05E-02 1.09E-02 1.25E-02 1.40E-02 1.41E-02 1.36E-02 9.05E-03
9.44E-03
ene: -2.81E-01 -2.29E-01 -2.07E-01 -1.79E-01 -1.19E-01 -1.10E-01 -1.02E-01
-9.43E-02
ene: -7.11E-02 -6.29E-02 -5.93E-02 -5.30E-02 -4.35E-02 -4.12E-02 -3.68E-02
-3.30E-02
ene: -2.39E-02 -2.07E-02 -1.61E-02 -1.40E-02 -8.96E-03 -8.24E-03 -7.44E-04
4.29E-03
ene: 7.62E-03 1.47E-02 3.05E-02 4.07E-02 7.22E-02 8.99E-02 1.29E-01
1.53E-01
ene: 1.75E-01 1.87E-01 2.17E-01 2.56E-01 2.58E-01 3.07E-01 4.01E-01
4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3240
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8078E-01 -2.2928E-01 -2.0714E-01 -1.7892E-01 -1.1882E-01 -1.0955E-01
-1.0242E-01 -9.4254E-02 -7.1050E-02 -6.2884E-02 -5.9265E-02 -5.3001E-02
-4.3522E-02 -4.1166E-02 -3.6842E-02 -3.3021E-02 -2.3939E-02 -2.0676E-02
-1.6063E-02 -1.3975E-02 -8.9622E-03 -8.2428E-03 -7.4398E-04 4.2947E-03
7.6206E-03 1.4700E-02 3.0505E-02 4.0717E-02 7.2204E-02 8.9888E-02
1.2924E-01 1.5336E-01 1.7529E-01 1.8700E-01 2.1687E-01 2.5575E-01
2.5838E-01 3.0661E-01 4.0088E-01 4.2007E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 6.80E-04 1.06E-03 1.40E-03 2.35E-03 1.91E-03 3.01E-03 2.74E-03
2.99E-03
res: 4.81E-03 5.60E-03 3.47E-03 7.25E-03 6.49E-03 1.00E-02 1.33E-02
1.37E-02
res: 8.64E-03 6.43E-03 6.24E-03 6.01E-03 3.06E-03 4.11E-03 3.43E-03
5.16E-03
res: 3.51E-03 4.55E-03 4.91E-03 3.79E-03 4.68E-03 4.79E-03 7.67E-03
7.74E-03
res: 1.04E-02 1.19E-02 1.49E-02 1.50E-02 1.28E-02 1.27E-02 1.24E-02
1.21E-02
ene: -2.71E-01 -2.22E-01 -2.21E-01 -1.88E-01 -1.18E-01 -1.07E-01 -9.77E-02
-9.66E-02
ene: -6.56E-02 -6.12E-02 -5.90E-02 -5.20E-02 -4.81E-02 -4.28E-02 -4.10E-02
-3.80E-02
ene: -2.95E-02 -2.59E-02 -1.81E-02 -1.32E-02 -1.02E-02 -7.58E-03 -1.82E-03
1.14E-03
ene: 9.24E-03 1.75E-02 2.25E-02 2.88E-02 9.25E-02 1.01E-01 1.16E-01
1.37E-01
ene: 1.82E-01 2.12E-01 2.50E-01 2.95E-01 3.04E-01 3.56E-01 3.60E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3252
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7055E-01 -2.2174E-01 -2.2110E-01 -1.8791E-01 -1.1783E-01 -1.0710E-01
-9.7710E-02 -9.6586E-02 -6.5553E-02 -6.1230E-02 -5.9048E-02 -5.1969E-02
-4.8057E-02 -4.2824E-02 -4.0956E-02 -3.8037E-02 -2.9526E-02 -2.5910E-02
-1.8099E-02 -1.3165E-02 -1.0223E-02 -7.5824E-03 -1.8230E-03 1.1438E-03
9.2431E-03 1.7472E-02 2.2466E-02 2.8801E-02 9.2511E-02 1.0097E-01
1.1575E-01 1.3740E-01 1.8177E-01 2.1241E-01 2.5039E-01 2.9453E-01
3.0422E-01 3.5602E-01 3.6008E-01 3.9564E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 8.51E-04 1.11E-03 1.43E-03 1.86E-03 2.13E-03 2.68E-03 3.29E-03
1.35E-03
res: 5.04E-03 2.96E-03 4.37E-03 5.16E-03 1.07E-02 1.22E-02 1.31E-02
1.27E-02
res: 5.90E-03 5.92E-03 5.17E-03 6.53E-03 3.88E-03 4.71E-03 2.55E-03
2.66E-03
res: 5.08E-03 4.77E-03 4.69E-03 4.98E-03 6.14E-03 5.89E-03 6.92E-03
6.69E-03
res: 1.22E-02 1.52E-02 1.44E-02 1.18E-02 1.32E-02 1.37E-02 1.06E-02
8.81E-03
ene: -2.56E-01 -2.39E-01 -2.11E-01 -1.99E-01 -1.15E-01 -1.10E-01 -9.57E-02
-9.41E-02
ene: -6.45E-02 -6.00E-02 -5.65E-02 -5.44E-02 -4.80E-02 -4.35E-02 -4.25E-02
-4.15E-02
ene: -3.06E-02 -2.58E-02 -2.32E-02 -1.45E-02 -1.15E-02 -9.51E-03 -4.99E-03
-1.84E-03
ene: 1.23E-02 1.57E-02 2.13E-02 2.32E-02 1.03E-01 1.04E-01 1.11E-01
1.23E-01
ene: 2.13E-01 2.54E-01 2.59E-01 3.03E-01 3.31E-01 3.55E-01 3.75E-01
3.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3264
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5617E-01 -2.3905E-01 -2.1068E-01 -1.9896E-01 -1.1451E-01 -1.1029E-01
-9.5693E-02 -9.4115E-02 -6.4477E-02 -5.9975E-02 -5.6483E-02 -5.4378E-02
-4.8032E-02 -4.3497E-02 -4.2523E-02 -4.1494E-02 -3.0569E-02 -2.5783E-02
-2.3213E-02 -1.4479E-02 -1.1538E-02 -9.5131E-03 -4.9921E-03 -1.8431E-03
1.2318E-02 1.5707E-02 2.1331E-02 2.3230E-02 1.0295E-01 1.0363E-01
1.1143E-01 1.2260E-01 2.1312E-01 2.5409E-01 2.5932E-01 3.0333E-01
3.3130E-01 3.5477E-01 3.7526E-01 3.8907E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 1.42E-04 4.82E-04 8.45E-04 1.75E-03 3.16E-03 1.71E-03 3.11E-03
5.25E-03
res: 5.84E-03 8.88E-03 1.12E-02 1.26E-02 1.26E-02 1.19E-02 1.11E-02
9.84E-03
res: 6.24E-03 4.41E-03 6.36E-03 5.02E-03 6.23E-03 6.38E-03 4.67E-03
4.23E-03
res: 5.06E-03 1.03E-03 3.39E-03 8.31E-03 1.33E-02 1.18E-02 1.28E-02
1.37E-02
res: 1.42E-02 1.56E-02 1.53E-02 1.54E-02 1.28E-02 1.20E-02 1.33E-02
1.26E-02
ene: -3.70E-01 -2.80E-01 -1.95E-01 -1.72E-01 -1.39E-01 -1.01E-01 -8.67E-02
-6.87E-02
ene: -6.64E-02 -6.39E-02 -6.03E-02 -5.43E-02 -4.62E-02 -4.17E-02 -3.73E-02
-3.32E-02
ene: -2.52E-02 -1.97E-02 -1.77E-02 -1.68E-02 -1.03E-02 -8.41E-03 -4.94E-03
9.73E-04
ene: 2.72E-02 3.53E-02 4.58E-02 7.14E-02 1.18E-01 1.61E-01 1.77E-01
2.33E-01
ene: 2.57E-01 2.59E-01 2.82E-01 2.94E-01 3.44E-01 3.58E-01 3.67E-01
3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3276
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.6951E-01 -2.8024E-01 -1.9532E-01 -1.7223E-01 -1.3891E-01 -1.0088E-01
-8.6663E-02 -6.8747E-02 -6.6361E-02 -6.3862E-02 -6.0336E-02 -5.4253E-02
-4.6220E-02 -4.1670E-02 -3.7329E-02 -3.3223E-02 -2.5236E-02 -1.9674E-02
-1.7672E-02 -1.6796E-02 -1.0313E-02 -8.4136E-03 -4.9392E-03 9.7326E-04
2.7180E-02 3.5266E-02 4.5792E-02 7.1448E-02 1.1817E-01 1.6115E-01
1.7709E-01 2.3265E-01 2.5720E-01 2.5896E-01 2.8164E-01 2.9430E-01
3.4393E-01 3.5816E-01 3.6668E-01 3.9442E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 1.83E-04 4.29E-04 5.72E-04 2.38E-03 1.97E-03 2.18E-03 5.72E-03
3.78E-03
res: 5.39E-03 1.05E-02 1.07E-02 1.19E-02 1.16E-02 1.21E-02 1.18E-02
9.47E-03
res: 1.20E-02 3.11E-03 7.13E-03 3.63E-03 6.88E-03 9.37E-03 2.62E-03
2.74E-03
res: 3.73E-03 5.64E-03 5.54E-03 9.68E-03 1.30E-02 1.32E-02 1.48E-02
1.32E-02
res: 1.26E-02 1.54E-02 1.56E-02 1.51E-02 1.47E-02 1.28E-02 1.30E-02
1.29E-02
ene: -3.63E-01 -2.83E-01 -2.15E-01 -1.76E-01 -1.32E-01 -9.43E-02 -9.13E-02
-6.70E-02
ene: -6.33E-02 -6.08E-02 -5.79E-02 -5.04E-02 -4.84E-02 -4.22E-02 -3.61E-02
-3.25E-02
ene: -2.70E-02 -2.14E-02 -1.90E-02 -1.53E-02 -1.28E-02 -7.02E-03 -4.85E-03
3.67E-03
ene: 1.92E-02 4.05E-02 5.10E-02 8.01E-02 1.20E-01 1.75E-01 1.92E-01
2.27E-01
ene: 2.51E-01 2.57E-01 2.77E-01 2.90E-01 3.23E-01 3.43E-01 3.57E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3288
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.6338E-01 -2.8281E-01 -2.1547E-01 -1.7554E-01 -1.3152E-01 -9.4335E-02
-9.1261E-02 -6.6980E-02 -6.3268E-02 -6.0794E-02 -5.7948E-02 -5.0385E-02
-4.8408E-02 -4.2150E-02 -3.6101E-02 -3.2512E-02 -2.7047E-02 -2.1434E-02
-1.8994E-02 -1.5324E-02 -1.2797E-02 -7.0153E-03 -4.8479E-03 3.6693E-03
1.9230E-02 4.0489E-02 5.0991E-02 8.0064E-02 1.2000E-01 1.7534E-01
1.9229E-01 2.2673E-01 2.5136E-01 2.5682E-01 2.7677E-01 2.9019E-01
3.2255E-01 3.4256E-01 3.5733E-01 3.9549E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 2.19E-04 3.24E-04 7.14E-04 1.93E-03 1.86E-03 4.32E-03 4.00E-03
5.77E-03
res: 7.00E-03 9.61E-03 1.22E-02 1.21E-02 1.35E-02 1.27E-02 1.10E-02
1.21E-02
res: 1.26E-02 7.44E-03 5.08E-03 6.65E-03 5.95E-03 1.00E-02 2.87E-03
3.65E-03
res: 3.06E-03 6.42E-03 5.12E-03 1.13E-02 9.68E-03 1.29E-02 1.31E-02
1.41E-02
res: 1.42E-02 1.52E-02 1.45E-02 1.48E-02 1.44E-02 1.55E-02 1.29E-02
1.32E-02
ene: -3.51E-01 -2.94E-01 -2.25E-01 -1.88E-01 -1.28E-01 -1.01E-01 -7.81E-02
-6.59E-02
ene: -6.11E-02 -5.73E-02 -5.55E-02 -5.13E-02 -4.80E-02 -3.73E-02 -3.61E-02
-3.27E-02
ene: -2.72E-02 -2.40E-02 -2.11E-02 -1.62E-02 -1.23E-02 -5.33E-03 -5.23E-03
5.56E-03
ene: 1.42E-02 2.94E-02 7.32E-02 9.66E-02 1.42E-01 1.64E-01 2.15E-01
2.23E-01
ene: 2.45E-01 2.59E-01 2.66E-01 2.77E-01 3.02E-01 3.26E-01 3.49E-01
3.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3300
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5141E-01 -2.9408E-01 -2.2492E-01 -1.8830E-01 -1.2822E-01 -1.0139E-01
-7.8131E-02 -6.5944E-02 -6.1130E-02 -5.7251E-02 -5.5461E-02 -5.1346E-02
-4.8031E-02 -3.7272E-02 -3.6113E-02 -3.2713E-02 -2.7193E-02 -2.4034E-02
-2.1149E-02 -1.6169E-02 -1.2286E-02 -5.3340E-03 -5.2293E-03 5.5563E-03
1.4162E-02 2.9356E-02 7.3245E-02 9.6631E-02 1.4225E-01 1.6428E-01
2.1548E-01 2.2316E-01 2.4503E-01 2.5907E-01 2.6587E-01 2.7707E-01
3.0156E-01 3.2575E-01 3.4891E-01 3.7094E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 1.83E-04 2.12E-04 9.94E-04 1.38E-03 2.45E-03 3.25E-03 6.63E-03
6.70E-03
res: 8.52E-03 9.35E-03 1.24E-02 1.15E-02 1.33E-02 1.15E-02 1.23E-02
1.29E-02
res: 1.07E-02 8.90E-03 6.19E-03 7.30E-03 5.60E-03 6.60E-03 4.02E-03
4.57E-03
res: 3.21E-03 4.02E-03 7.49E-03 9.63E-03 9.25E-03 1.24E-02 1.38E-02
1.41E-02
res: 1.39E-02 1.44E-02 1.46E-02 1.48E-02 1.43E-02 1.44E-02 1.39E-02
1.17E-02
ene: -3.34E-01 -3.14E-01 -2.19E-01 -2.05E-01 -1.22E-01 -1.12E-01 -6.70E-02
-6.24E-02
ene: -6.10E-02 -6.01E-02 -5.49E-02 -5.14E-02 -4.53E-02 -4.00E-02 -3.27E-02
-3.22E-02
ene: -2.53E-02 -2.39E-02 -2.33E-02 -1.95E-02 -9.31E-03 -6.70E-03 -2.41E-03
2.72E-03
ene: 1.34E-02 1.80E-02 1.11E-01 1.18E-01 1.42E-01 1.49E-01 2.13E-01
2.25E-01
ene: 2.47E-01 2.55E-01 2.64E-01 2.69E-01 2.97E-01 3.13E-01 3.44E-01
3.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3312
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3433E-01 -3.1380E-01 -2.1903E-01 -2.0484E-01 -1.2156E-01 -1.1209E-01
-6.7036E-02 -6.2385E-02 -6.0985E-02 -6.0107E-02 -5.4902E-02 -5.1419E-02
-4.5280E-02 -4.0007E-02 -3.2698E-02 -3.2244E-02 -2.5258E-02 -2.3942E-02
-2.3250E-02 -1.9549E-02 -9.3077E-03 -6.7037E-03 -2.4121E-03 2.7249E-03
1.3428E-02 1.7951E-02 1.1121E-01 1.1792E-01 1.4161E-01 1.4927E-01
2.1252E-01 2.2454E-01 2.4714E-01 2.5465E-01 2.6368E-01 2.6941E-01
2.9686E-01 3.1345E-01 3.4371E-01 3.7390E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 2.29E-04 6.10E-04 1.14E-03 2.18E-03 3.04E-03 1.86E-03 2.12E-03
3.79E-03
res: 6.66E-03 8.15E-03 9.73E-03 8.96E-03 1.10E-02 1.23E-02 1.27E-02
1.22E-02
res: 8.69E-03 7.57E-03 6.46E-03 7.72E-03 3.60E-03 6.26E-03 8.50E-03
3.44E-03
res: 3.98E-03 1.91E-03 1.05E-02 3.74E-03 3.07E-03 9.92E-03 1.02E-02
1.19E-02
res: 1.40E-02 1.36E-02 1.27E-02 1.49E-02 1.54E-02 1.36E-02 1.32E-02
9.78E-03
ene: -3.54E-01 -2.67E-01 -1.85E-01 -1.69E-01 -1.34E-01 -9.30E-02 -8.92E-02
-7.80E-02
ene: -7.23E-02 -6.62E-02 -6.29E-02 -5.50E-02 -4.52E-02 -3.98E-02 -3.66E-02
-3.30E-02
ene: -2.76E-02 -2.70E-02 -2.40E-02 -1.52E-02 -9.25E-03 -7.55E-03 -5.13E-03
-6.70E-04
ene: 3.10E-02 3.30E-02 4.05E-02 5.41E-02 1.09E-01 1.31E-01 1.69E-01
1.80E-01
ene: 2.17E-01 2.53E-01 2.73E-01 2.89E-01 3.28E-01 3.42E-01 3.59E-01
4.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3324
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5422E-01 -2.6745E-01 -1.8488E-01 -1.6863E-01 -1.3440E-01 -9.3013E-02
-8.9162E-02 -7.7991E-02 -7.2282E-02 -6.6192E-02 -6.2894E-02 -5.4977E-02
-4.5206E-02 -3.9811E-02 -3.6576E-02 -3.3002E-02 -2.7569E-02 -2.6995E-02
-2.4019E-02 -1.5200E-02 -9.2490E-03 -7.5538E-03 -5.1343E-03 -6.6994E-04
3.1038E-02 3.2969E-02 4.0524E-02 5.4133E-02 1.0864E-01 1.3080E-01
1.6941E-01 1.7990E-01 2.1667E-01 2.5257E-01 2.7301E-01 2.8924E-01
3.2822E-01 3.4189E-01 3.5872E-01 4.1128E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 3.04E-04 5.63E-04 8.64E-04 2.63E-03 2.19E-03 2.72E-03 2.53E-03
6.45E-03
res: 4.15E-03 6.44E-03 9.11E-03 1.04E-02 1.25E-02 1.18E-02 1.31E-02
1.05E-02
res: 7.99E-03 8.09E-03 5.74E-03 8.95E-03 3.54E-03 6.34E-03 6.89E-03
3.57E-03
res: 3.80E-03 4.23E-03 8.84E-03 6.44E-03 4.62E-03 9.58E-03 1.12E-02
1.35E-02
res: 1.46E-02 1.42E-02 1.39E-02 1.32E-02 1.58E-02 1.20E-02 1.15E-02
1.04E-02
ene: -3.48E-01 -2.70E-01 -2.04E-01 -1.71E-01 -1.23E-01 -9.79E-02 -9.19E-02
-7.84E-02
ene: -6.65E-02 -6.01E-02 -5.95E-02 -5.46E-02 -4.52E-02 -4.19E-02 -3.77E-02
-3.45E-02
ene: -2.84E-02 -2.62E-02 -2.23E-02 -1.56E-02 -1.09E-02 -8.91E-03 -3.93E-03
3.38E-03
ene: 2.12E-02 4.06E-02 4.92E-02 5.48E-02 1.16E-01 1.24E-01 1.60E-01
2.00E-01
ene: 2.21E-01 2.42E-01 2.89E-01 3.10E-01 3.14E-01 3.45E-01 3.69E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3336
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4823E-01 -2.7018E-01 -2.0357E-01 -1.7122E-01 -1.2322E-01 -9.7918E-02
-9.1888E-02 -7.8414E-02 -6.6506E-02 -6.0123E-02 -5.9494E-02 -5.4618E-02
-4.5213E-02 -4.1916E-02 -3.7732E-02 -3.4486E-02 -2.8423E-02 -2.6195E-02
-2.2321E-02 -1.5553E-02 -1.0891E-02 -8.9130E-03 -3.9305E-03 3.3823E-03
2.1201E-02 4.0625E-02 4.9174E-02 5.4834E-02 1.1625E-01 1.2407E-01
1.5961E-01 2.0033E-01 2.2058E-01 2.4164E-01 2.8885E-01 3.1010E-01
3.1370E-01 3.4523E-01 3.6904E-01 3.9751E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 3.37E-04 5.07E-04 8.42E-04 2.20E-03 2.14E-03 3.82E-03 4.23E-03
4.58E-03
res: 3.25E-03 8.64E-03 9.00E-03 1.03E-02 1.29E-02 1.10E-02 1.33E-02
1.22E-02
res: 9.28E-03 6.80E-03 7.94E-03 6.40E-03 3.10E-03 8.26E-03 4.84E-03
4.99E-03
res: 3.60E-03 4.25E-03 6.55E-03 6.73E-03 5.99E-03 1.12E-02 1.29E-02
1.18E-02
res: 1.44E-02 1.47E-02 1.41E-02 1.37E-02 1.36E-02 1.23E-02 1.13E-02
1.21E-02
ene: -3.37E-01 -2.81E-01 -2.13E-01 -1.81E-01 -1.19E-01 -1.03E-01 -8.48E-02
-7.75E-02
ene: -6.36E-02 -5.93E-02 -5.46E-02 -5.27E-02 -4.76E-02 -4.32E-02 -3.68E-02
-3.42E-02
ene: -2.96E-02 -2.48E-02 -2.26E-02 -1.66E-02 -1.21E-02 -1.09E-02 -2.19E-03
5.72E-03
ene: 1.65E-02 3.84E-02 5.16E-02 7.96E-02 1.00E-01 1.49E-01 1.61E-01
1.90E-01
ene: 2.33E-01 2.54E-01 2.80E-01 3.00E-01 3.23E-01 3.51E-01 3.59E-01
3.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3348
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3655E-01 -2.8116E-01 -2.1252E-01 -1.8123E-01 -1.1946E-01 -1.0325E-01
-8.4838E-02 -7.7498E-02 -6.3609E-02 -5.9319E-02 -5.4616E-02 -5.2664E-02
-4.7611E-02 -4.3177E-02 -3.6836E-02 -3.4188E-02 -2.9560E-02 -2.4795E-02
-2.2601E-02 -1.6593E-02 -1.2118E-02 -1.0880E-02 -2.1851E-03 5.7208E-03
1.6513E-02 3.8401E-02 5.1582E-02 7.9588E-02 1.0050E-01 1.4883E-01
1.6098E-01 1.8982E-01 2.3281E-01 2.5373E-01 2.7952E-01 3.0001E-01
3.2267E-01 3.5069E-01 3.5895E-01 3.7016E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 3.38E-04 3.67E-04 1.09E-03 1.56E-03 2.88E-03 3.75E-03 2.93E-03
3.34E-03
res: 7.14E-03 9.44E-03 9.57E-03 1.09E-02 1.30E-02 1.25E-02 1.25E-02
1.28E-02
res: 8.50E-03 7.91E-03 9.56E-03 6.05E-03 3.24E-03 4.65E-03 4.73E-03
6.25E-03
res: 3.16E-03 3.52E-03 4.67E-03 6.23E-03 8.51E-03 1.13E-02 1.13E-02
1.19E-02
res: 1.41E-02 1.41E-02 1.45E-02 1.22E-02 1.45E-02 1.33E-02 1.18E-02
1.40E-02
ene: -3.20E-01 -3.00E-01 -2.08E-01 -1.95E-01 -1.16E-01 -1.10E-01 -7.54E-02
-7.36E-02
ene: -6.64E-02 -6.14E-02 -5.32E-02 -5.18E-02 -4.81E-02 -4.33E-02 -3.65E-02
-3.27E-02
ene: -2.92E-02 -2.63E-02 -2.07E-02 -1.77E-02 -1.37E-02 -1.27E-02 8.23E-05
3.11E-03
ene: 1.94E-02 2.67E-02 6.51E-02 8.20E-02 1.18E-01 1.52E-01 1.69E-01
1.84E-01
ene: 2.32E-01 2.48E-01 2.72E-01 3.02E-01 3.23E-01 3.34E-01 3.74E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3360
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1993E-01 -3.0009E-01 -2.0752E-01 -1.9511E-01 -1.1599E-01 -1.1009E-01
-7.5385E-02 -7.3593E-02 -6.6373E-02 -6.1359E-02 -5.3172E-02 -5.1752E-02
-4.8100E-02 -4.3305E-02 -3.6518E-02 -3.2669E-02 -2.9176E-02 -2.6335E-02
-2.0695E-02 -1.7727E-02 -1.3676E-02 -1.2742E-02 8.2280E-05 3.1139E-03
1.9407E-02 2.6653E-02 6.5105E-02 8.1986E-02 1.1850E-01 1.5160E-01
1.6889E-01 1.8353E-01 2.3188E-01 2.4819E-01 2.7246E-01 3.0169E-01
3.2330E-01 3.3400E-01 3.7356E-01 3.7944E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 3.38E-04 8.50E-04 1.90E-03 2.16E-03 1.35E-03 4.72E-03 3.32E-03
3.11E-03
res: 4.02E-03 7.47E-03 6.70E-03 8.21E-03 7.62E-03 1.04E-02 1.27E-02
1.36E-02
res: 1.19E-02 8.45E-03 6.47E-03 7.40E-03 3.10E-03 5.14E-03 6.49E-03
4.63E-03
res: 2.66E-03 2.06E-03 5.68E-03 2.21E-03 3.70E-03 4.95E-03 1.08E-02
9.63E-03
res: 1.13E-02 1.25E-02 1.17E-02 1.40E-02 1.40E-02 1.42E-02 1.19E-02
9.03E-03
ene: -3.24E-01 -2.43E-01 -1.83E-01 -1.69E-01 -1.27E-01 -1.13E-01 -9.85E-02
-8.82E-02
ene: -6.81E-02 -6.42E-02 -5.75E-02 -4.73E-02 -4.44E-02 -4.32E-02 -3.39E-02
-3.19E-02
ene: -3.08E-02 -2.44E-02 -2.41E-02 -1.42E-02 -1.16E-02 -1.02E-02 -4.41E-03
-2.36E-03
ene: 2.10E-02 2.96E-02 4.47E-02 5.37E-02 7.63E-02 1.00E-01 1.59E-01
1.62E-01
ene: 1.90E-01 2.03E-01 2.27E-01 2.44E-01 3.04E-01 3.17E-01 3.53E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3372
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2434E-01 -2.4299E-01 -1.8338E-01 -1.6901E-01 -1.2744E-01 -1.1299E-01
-9.8452E-02 -8.8221E-02 -6.8075E-02 -6.4188E-02 -5.7539E-02 -4.7338E-02
-4.4368E-02 -4.3190E-02 -3.3884E-02 -3.1897E-02 -3.0843E-02 -2.4413E-02
-2.4112E-02 -1.4189E-02 -1.1638E-02 -1.0193E-02 -4.4107E-03 -2.3639E-03
2.1038E-02 2.9646E-02 4.4672E-02 5.3728E-02 7.6282E-02 1.0016E-01
1.5901E-01 1.6156E-01 1.9005E-01 2.0292E-01 2.2749E-01 2.4423E-01
3.0394E-01 3.1679E-01 3.5265E-01 4.1880E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 3.89E-04 8.77E-04 1.46E-03 2.20E-03 2.14E-03 3.27E-03 3.12E-03
3.98E-03
res: 4.20E-03 7.56E-03 7.82E-03 5.08E-03 8.84E-03 1.14E-02 1.38E-02
1.30E-02
res: 1.12E-02 8.76E-03 4.26E-03 5.01E-03 5.41E-03 4.16E-03 6.64E-03
3.78E-03
res: 2.94E-03 6.11E-03 3.14E-03 2.92E-03 4.70E-03 6.44E-03 1.03E-02
9.04E-03
res: 1.18E-02 1.29E-02 1.37E-02 1.46E-02 1.42E-02 1.38E-02 1.16E-02
9.47E-03
ene: -3.19E-01 -2.46E-01 -1.88E-01 -1.77E-01 -1.23E-01 -1.11E-01 -9.99E-02
-8.95E-02
ene: -6.73E-02 -6.07E-02 -5.77E-02 -4.78E-02 -4.61E-02 -4.18E-02 -3.68E-02
-3.24E-02
ene: -3.03E-02 -2.63E-02 -2.34E-02 -1.40E-02 -1.27E-02 -8.25E-03 -5.97E-03
-7.17E-04
ene: 1.85E-02 3.09E-02 3.82E-02 5.82E-02 7.63E-02 1.13E-01 1.45E-01
1.61E-01
ene: 1.84E-01 2.26E-01 2.57E-01 2.70E-01 2.81E-01 3.28E-01 3.70E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3384
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1865E-01 -2.4601E-01 -1.8782E-01 -1.7712E-01 -1.2339E-01 -1.1143E-01
-9.9921E-02 -8.9480E-02 -6.7314E-02 -6.0668E-02 -5.7731E-02 -4.7824E-02
-4.6084E-02 -4.1821E-02 -3.6811E-02 -3.2351E-02 -3.0253E-02 -2.6258E-02
-2.3401E-02 -1.4044E-02 -1.2668E-02 -8.2481E-03 -5.9663E-03 -7.1679E-04
1.8506E-02 3.0899E-02 3.8186E-02 5.8214E-02 7.6295E-02 1.1315E-01
1.4545E-01 1.6149E-01 1.8415E-01 2.2586E-01 2.5653E-01 2.7007E-01
2.8100E-01 3.2779E-01 3.7014E-01 4.0577E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 4.89E-04 8.10E-04 1.25E-03 2.32E-03 2.04E-03 2.89E-03 2.19E-03
4.42E-03
res: 3.72E-03 7.79E-03 4.79E-03 9.50E-03 1.01E-02 1.26E-02 1.33E-02
1.26E-02
res: 1.06E-02 8.04E-03 6.13E-03 5.69E-03 6.73E-03 3.62E-03 4.07E-03
4.73E-03
res: 3.20E-03 5.50E-03 3.26E-03 3.71E-03 6.25E-03 8.49E-03 9.26E-03
1.02E-02
res: 1.20E-02 1.35E-02 1.46E-02 1.25E-02 1.08E-02 1.39E-02 1.30E-02
1.31E-02
ene: -3.08E-01 -2.56E-01 -1.93E-01 -1.80E-01 -1.26E-01 -1.15E-01 -9.09E-02
-8.80E-02
ene: -7.06E-02 -5.68E-02 -5.51E-02 -5.00E-02 -4.67E-02 -4.57E-02 -3.65E-02
-3.33E-02
ene: -3.06E-02 -2.83E-02 -2.44E-02 -1.75E-02 -1.31E-02 -7.28E-03 -4.59E-03
4.23E-04
ene: 1.18E-02 2.71E-02 3.92E-02 5.97E-02 9.00E-02 1.13E-01 1.44E-01
1.73E-01
ene: 1.90E-01 2.41E-01 2.64E-01 2.96E-01 3.06E-01 3.36E-01 3.56E-01
3.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3396
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0760E-01 -2.5636E-01 -1.9344E-01 -1.8001E-01 -1.2630E-01 -1.1478E-01
-9.0873E-02 -8.8049E-02 -7.0584E-02 -5.6782E-02 -5.5102E-02 -5.0046E-02
-4.6696E-02 -4.5695E-02 -3.6511E-02 -3.3309E-02 -3.0627E-02 -2.8325E-02
-2.4436E-02 -1.7481E-02 -1.3069E-02 -7.2796E-03 -4.5877E-03 4.2286E-04
1.1760E-02 2.7093E-02 3.9230E-02 5.9711E-02 8.9961E-02 1.1343E-01
1.4369E-01 1.7270E-01 1.9033E-01 2.4106E-01 2.6370E-01 2.9591E-01
3.0632E-01 3.3559E-01 3.5608E-01 3.5758E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 5.83E-04 6.74E-04 1.49E-03 1.87E-03 2.00E-03 2.51E-03 1.85E-03
2.98E-03
res: 4.82E-03 6.52E-03 8.09E-03 1.05E-02 1.07E-02 1.25E-02 1.38E-02
1.34E-02
res: 9.36E-03 7.82E-03 4.21E-03 6.21E-03 5.26E-03 4.37E-03 3.98E-03
5.54E-03
res: 3.45E-03 4.23E-03 3.33E-03 3.95E-03 8.33E-03 8.57E-03 9.86E-03
1.17E-02
res: 1.19E-02 1.36E-02 1.36E-02 1.24E-02 1.49E-02 1.35E-02 1.05E-02
1.07E-02
ene: -2.92E-01 -2.74E-01 -1.91E-01 -1.85E-01 -1.26E-01 -1.22E-01 -8.40E-02
-7.76E-02
ene: -7.62E-02 -6.33E-02 -5.16E-02 -5.14E-02 -4.66E-02 -4.23E-02 -4.01E-02
-3.50E-02
ene: -3.04E-02 -2.79E-02 -2.61E-02 -2.24E-02 -1.17E-02 -9.28E-03 -1.17E-03
7.26E-04
ene: 1.31E-02 1.96E-02 4.41E-02 5.09E-02 1.05E-01 1.11E-01 1.57E-01
1.85E-01
ene: 1.98E-01 2.27E-01 2.72E-01 3.03E-01 3.24E-01 3.34E-01 3.77E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3408
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9202E-01 -2.7365E-01 -1.9094E-01 -1.8473E-01 -1.2625E-01 -1.2168E-01
-8.3976E-02 -7.7631E-02 -7.6202E-02 -6.3349E-02 -5.1642E-02 -5.1367E-02
-4.6584E-02 -4.2313E-02 -4.0053E-02 -3.5046E-02 -3.0407E-02 -2.7930E-02
-2.6072E-02 -2.2397E-02 -1.1740E-02 -9.2770E-03 -1.1677E-03 7.2590E-04
1.3078E-02 1.9600E-02 4.4088E-02 5.0925E-02 1.0520E-01 1.1096E-01
1.5701E-01 1.8534E-01 1.9837E-01 2.2654E-01 2.7150E-01 3.0287E-01
3.2387E-01 3.3374E-01 3.7720E-01 4.0229E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 4.57E-04 7.01E-04 1.76E-03 2.65E-03 2.91E-03 5.15E-03 2.82E-03
2.90E-03
res: 5.85E-03 4.78E-03 4.90E-03 4.87E-03 7.90E-03 7.57E-03 1.07E-02
1.29E-02
res: 1.24E-02 1.27E-02 7.34E-03 7.10E-03 2.80E-03 1.75E-03 2.03E-03
2.94E-03
res: 2.32E-03 1.26E-03 2.02E-03 1.90E-03 3.98E-03 4.22E-03 9.05E-03
8.75E-03
res: 9.51E-03 1.04E-02 1.23E-02 1.36E-02 1.36E-02 1.33E-02 1.29E-02
1.12E-02
ene: -2.82E-01 -2.30E-01 -2.10E-01 -1.78E-01 -1.23E-01 -1.20E-01 -9.81E-02
-8.27E-02
ene: -7.40E-02 -6.70E-02 -5.48E-02 -5.14E-02 -4.14E-02 -3.92E-02 -3.08E-02
-2.62E-02
ene: -2.32E-02 -1.88E-02 -1.50E-02 -1.22E-02 -1.05E-02 -8.08E-03 -7.19E-03
4.79E-03
ene: 9.98E-03 1.44E-02 4.03E-02 4.33E-02 5.87E-02 7.73E-02 1.50E-01
1.55E-01
ene: 1.65E-01 1.83E-01 2.16E-01 2.45E-01 2.57E-01 2.95E-01 3.42E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3420
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8150E-01 -2.2968E-01 -2.0965E-01 -1.7826E-01 -1.2322E-01 -1.2003E-01
-9.8097E-02 -8.2703E-02 -7.3966E-02 -6.7031E-02 -5.4792E-02 -5.1413E-02
-4.1368E-02 -3.9173E-02 -3.0756E-02 -2.6159E-02 -2.3231E-02 -1.8780E-02
-1.4985E-02 -1.2153E-02 -1.0461E-02 -8.0821E-03 -7.1896E-03 4.7934E-03
9.9775E-03 1.4397E-02 4.0348E-02 4.3267E-02 5.8677E-02 7.7295E-02
1.4968E-01 1.5475E-01 1.6461E-01 1.8256E-01 2.1641E-01 2.4473E-01
2.5705E-01 2.9540E-01 3.4183E-01 3.8728E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 5.04E-04 7.67E-04 1.72E-03 2.50E-03 1.93E-03 4.03E-03 2.88E-03
2.89E-03
res: 5.52E-03 5.50E-03 5.83E-03 5.98E-03 6.93E-03 9.20E-03 1.22E-02
1.25E-02
res: 1.17E-02 1.01E-02 5.74E-03 5.98E-03 4.39E-03 4.86E-03 2.40E-03
2.54E-03
res: 1.91E-03 2.76E-03 2.94E-03 2.67E-03 4.32E-03 4.63E-03 9.05E-03
9.25E-03
res: 1.09E-02 1.13E-02 1.24E-02 1.35E-02 1.38E-02 1.16E-02 1.37E-02
1.11E-02
ene: -2.76E-01 -2.26E-01 -2.13E-01 -1.83E-01 -1.29E-01 -1.19E-01 -9.31E-02
-8.49E-02
ene: -7.45E-02 -6.46E-02 -5.68E-02 -4.98E-02 -4.31E-02 -4.13E-02 -3.53E-02
-3.11E-02
ene: -2.45E-02 -2.16E-02 -1.56E-02 -1.33E-02 -9.11E-03 -8.48E-03 -4.85E-03
3.67E-03
ene: 9.36E-03 1.31E-02 2.76E-02 3.45E-02 7.44E-02 9.69E-02 1.52E-01
1.53E-01
ene: 1.74E-01 1.93E-01 2.20E-01 2.37E-01 2.90E-01 3.38E-01 3.48E-01
3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3432
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7635E-01 -2.2573E-01 -2.1313E-01 -1.8309E-01 -1.2881E-01 -1.1935E-01
-9.3072E-02 -8.4899E-02 -7.4462E-02 -6.4572E-02 -5.6787E-02 -4.9816E-02
-4.3082E-02 -4.1319E-02 -3.5319E-02 -3.1051E-02 -2.4511E-02 -2.1645E-02
-1.5630E-02 -1.3344E-02 -9.1114E-03 -8.4763E-03 -4.8514E-03 3.6656E-03
9.3635E-03 1.3063E-02 2.7572E-02 3.4481E-02 7.4361E-02 9.6867E-02
1.5200E-01 1.5313E-01 1.7374E-01 1.9289E-01 2.2012E-01 2.3666E-01
2.8961E-01 3.3784E-01 3.4850E-01 3.9395E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 6.89E-04 1.11E-03 1.31E-03 2.23E-03 1.57E-03 3.13E-03 2.02E-03
3.02E-03
res: 4.79E-03 5.44E-03 5.79E-03 8.75E-03 7.45E-03 1.02E-02 1.28E-02
1.29E-02
res: 9.39E-03 8.52E-03 4.86E-03 4.25E-03 5.61E-03 2.11E-03 3.32E-03
4.78E-03
res: 2.07E-03 3.54E-03 4.23E-03 3.91E-03 5.23E-03 6.06E-03 8.63E-03
9.75E-03
res: 1.14E-02 1.29E-02 1.32E-02 1.47E-02 1.23E-02 1.19E-02 1.18E-02
9.76E-03
ene: -2.66E-01 -2.23E-01 -2.18E-01 -1.90E-01 -1.31E-01 -1.18E-01 -9.80E-02
-8.82E-02
ene: -7.13E-02 -6.07E-02 -5.56E-02 -4.82E-02 -4.71E-02 -4.35E-02 -3.72E-02
-3.31E-02
ene: -2.91E-02 -2.63E-02 -1.67E-02 -1.43E-02 -1.06E-02 -7.39E-03 -3.21E-03
3.12E-04
ene: 6.48E-03 1.17E-02 1.96E-02 2.73E-02 9.34E-02 1.12E-01 1.36E-01
1.62E-01
ene: 1.86E-01 2.16E-01 2.34E-01 2.73E-01 3.21E-01 3.59E-01 3.70E-01
3.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3444
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6646E-01 -2.2286E-01 -2.1803E-01 -1.9032E-01 -1.3129E-01 -1.1811E-01
-9.7968E-02 -8.8192E-02 -7.1348E-02 -6.0678E-02 -5.5583E-02 -4.8189E-02
-4.7078E-02 -4.3519E-02 -3.7159E-02 -3.3066E-02 -2.9074E-02 -2.6334E-02
-1.6728E-02 -1.4325E-02 -1.0558E-02 -7.3922E-03 -3.2131E-03 3.1217E-04
6.4833E-03 1.1732E-02 1.9555E-02 2.7253E-02 9.3373E-02 1.1216E-01
1.3588E-01 1.6155E-01 1.8628E-01 2.1612E-01 2.3409E-01 2.7278E-01
3.2120E-01 3.5859E-01 3.6983E-01 3.9157E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 8.62E-04 1.10E-03 1.42E-03 1.85E-03 1.46E-03 1.94E-03 2.55E-03
3.13E-03
res: 4.07E-03 4.59E-03 6.22E-03 7.47E-03 1.10E-02 1.25E-02 1.30E-02
1.37E-02
res: 7.71E-03 7.63E-03 6.66E-03 5.47E-03 3.03E-03 2.61E-03 3.16E-03
3.38E-03
res: 3.88E-03 4.44E-03 4.36E-03 3.76E-03 6.69E-03 7.29E-03 7.98E-03
8.82E-03
res: 1.31E-02 1.50E-02 1.49E-02 1.26E-02 1.40E-02 1.32E-02 9.11E-03
1.21E-02
ene: -2.53E-01 -2.37E-01 -2.09E-01 -1.99E-01 -1.28E-01 -1.20E-01 -1.02E-01
-9.70E-02
ene: -6.34E-02 -5.83E-02 -5.38E-02 -5.16E-02 -4.65E-02 -4.14E-02 -4.00E-02
-3.76E-02
ene: -2.90E-02 -2.56E-02 -2.17E-02 -1.71E-02 -1.06E-02 -9.04E-03 -4.20E-03
-1.64E-03
ene: 6.47E-03 9.16E-03 1.96E-02 2.24E-02 1.05E-01 1.16E-01 1.32E-01
1.50E-01
ene: 2.15E-01 2.49E-01 2.62E-01 2.95E-01 3.12E-01 3.38E-01 3.57E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3456
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5279E-01 -2.3714E-01 -2.0876E-01 -1.9896E-01 -1.2752E-01 -1.2038E-01
-1.0175E-01 -9.6977E-02 -6.3415E-02 -5.8307E-02 -5.3757E-02 -5.1586E-02
-4.6525E-02 -4.1440E-02 -3.9961E-02 -3.7570E-02 -2.8972E-02 -2.5632E-02
-2.1699E-02 -1.7078E-02 -1.0647E-02 -9.0359E-03 -4.1982E-03 -1.6365E-03
6.4718E-03 9.1561E-03 1.9631E-02 2.2405E-02 1.0502E-01 1.1638E-01
1.3236E-01 1.5007E-01 2.1539E-01 2.4868E-01 2.6232E-01 2.9504E-01
3.1164E-01 3.3797E-01 3.5698E-01 3.8331E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 1.24E-04 3.30E-04 9.12E-04 2.29E-03 2.36E-03 2.38E-03 2.51E-03
6.80E-03
res: 9.35E-03 9.02E-03 1.07E-02 5.53E-03 1.26E-02 1.02E-02 1.21E-02
1.08E-02
res: 1.04E-02 7.71E-03 4.56E-03 4.97E-03 7.68E-03 7.12E-03 4.39E-03
3.21E-03
res: 1.55E-03 8.02E-03 4.24E-03 4.54E-03 1.38E-02 1.37E-02 1.46E-02
1.40E-02
res: 1.48E-02 1.46E-02 1.54E-02 1.34E-02 1.55E-02 1.44E-02 1.37E-02
1.41E-02
ene: -3.59E-01 -3.02E-01 -1.88E-01 -1.68E-01 -1.42E-01 -1.06E-01 -8.38E-02
-7.33E-02
ene: -6.34E-02 -6.04E-02 -5.77E-02 -5.37E-02 -4.42E-02 -3.96E-02 -3.88E-02
-3.14E-02
ene: -2.90E-02 -2.56E-02 -1.79E-02 -1.38E-02 -1.32E-02 -7.88E-03 -6.12E-03
1.12E-02
ene: 2.38E-02 3.61E-02 4.52E-02 8.96E-02 1.21E-01 1.58E-01 1.85E-01
2.19E-01
ene: 2.58E-01 2.62E-01 2.74E-01 3.04E-01 3.32E-01 3.51E-01 3.60E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3468
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5903E-01 -3.0229E-01 -1.8750E-01 -1.6772E-01 -1.4174E-01 -1.0594E-01
-8.3797E-02 -7.3335E-02 -6.3428E-02 -6.0352E-02 -5.7744E-02 -5.3659E-02
-4.4233E-02 -3.9618E-02 -3.8786E-02 -3.1436E-02 -2.9002E-02 -2.5572E-02
-1.7948E-02 -1.3844E-02 -1.3179E-02 -7.8836E-03 -6.1201E-03 1.1177E-02
2.3766E-02 3.6142E-02 4.5200E-02 8.9644E-02 1.2127E-01 1.5798E-01
1.8532E-01 2.1946E-01 2.5816E-01 2.6182E-01 2.7369E-01 3.0411E-01
3.3232E-01 3.5071E-01 3.5955E-01 3.7276E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 2.21E-04 3.24E-04 6.60E-04 1.99E-03 2.31E-03 3.78E-03 3.97E-03
7.34E-03
res: 6.27E-03 9.57E-03 1.06E-02 8.86E-03 1.14E-02 1.20E-02 1.25E-02
1.13E-02
res: 1.20E-02 3.25E-03 3.80E-03 7.16E-03 7.70E-03 9.01E-03 2.62E-03
3.21E-03
res: 3.98E-03 6.24E-03 7.64E-03 6.65E-03 1.36E-02 1.29E-02 1.35E-02
1.46E-02
res: 1.48E-02 1.45E-02 1.34E-02 1.21E-02 1.50E-02 1.22E-02 1.41E-02
1.19E-02
ene: -3.53E-01 -3.00E-01 -2.16E-01 -1.81E-01 -1.23E-01 -9.81E-02 -8.57E-02
-7.03E-02
ene: -6.38E-02 -5.78E-02 -5.67E-02 -5.10E-02 -4.70E-02 -3.96E-02 -3.78E-02
-3.17E-02
ene: -2.99E-02 -2.49E-02 -1.97E-02 -1.49E-02 -1.26E-02 -7.26E-03 -6.05E-03
1.15E-02
ene: 2.35E-02 4.89E-02 5.57E-02 9.55E-02 1.11E-01 1.62E-01 1.98E-01
2.24E-01
ene: 2.40E-01 2.53E-01 2.73E-01 2.92E-01 3.21E-01 3.39E-01 3.50E-01
3.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3480
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5312E-01 -2.9989E-01 -2.1576E-01 -1.8146E-01 -1.2341E-01 -9.8116E-02
-8.5719E-02 -7.0260E-02 -6.3774E-02 -5.7811E-02 -5.6666E-02 -5.0962E-02
-4.6992E-02 -3.9625E-02 -3.7841E-02 -3.1745E-02 -2.9862E-02 -2.4895E-02
-1.9716E-02 -1.4930E-02 -1.2560E-02 -7.2624E-03 -6.0486E-03 1.1461E-02
2.3480E-02 4.8852E-02 5.5682E-02 9.5511E-02 1.1148E-01 1.6159E-01
1.9760E-01 2.2362E-01 2.4024E-01 2.5276E-01 2.7285E-01 2.9202E-01
3.2089E-01 3.3866E-01 3.5035E-01 3.8782E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 2.53E-04 3.51E-04 6.24E-04 1.32E-03 3.06E-03 6.27E-03 5.82E-03
5.36E-03
res: 7.20E-03 9.37E-03 9.42E-03 1.09E-02 1.32E-02 1.22E-02 1.18E-02
1.10E-02
res: 1.14E-02 6.84E-03 5.10E-03 7.36E-03 7.40E-03 1.03E-02 3.29E-03
5.22E-03
res: 2.55E-03 4.04E-03 8.39E-03 6.75E-03 1.25E-02 1.04E-02 1.32E-02
1.38E-02
res: 1.45E-02 1.40E-02 1.49E-02 1.39E-02 1.51E-02 1.29E-02 1.39E-02
1.08E-02
ene: -3.42E-01 -2.99E-01 -2.37E-01 -2.04E-01 -1.12E-01 -9.25E-02 -8.31E-02
-6.53E-02
ene: -6.18E-02 -5.82E-02 -5.50E-02 -4.97E-02 -4.82E-02 -3.95E-02 -3.51E-02
-3.26E-02
ene: -2.87E-02 -2.44E-02 -2.18E-02 -1.76E-02 -1.15E-02 -7.73E-03 -4.26E-03
8.21E-03
ene: 2.72E-02 5.08E-02 7.71E-02 1.08E-01 1.24E-01 1.64E-01 2.03E-01
2.12E-01
ene: 2.29E-01 2.47E-01 2.65E-01 2.71E-01 3.01E-01 3.30E-01 3.35E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3492
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4172E-01 -2.9949E-01 -2.3655E-01 -2.0403E-01 -1.1250E-01 -9.2455E-02
-8.3071E-02 -6.5321E-02 -6.1776E-02 -5.8197E-02 -5.5000E-02 -4.9675E-02
-4.8208E-02 -3.9466E-02 -3.5149E-02 -3.2571E-02 -2.8715E-02 -2.4388E-02
-2.1789E-02 -1.7580E-02 -1.1501E-02 -7.7303E-03 -4.2564E-03 8.2129E-03
2.7187E-02 5.0844E-02 7.7130E-02 1.0826E-01 1.2383E-01 1.6393E-01
2.0347E-01 2.1175E-01 2.2887E-01 2.4686E-01 2.6520E-01 2.7090E-01
3.0076E-01 3.2959E-01 3.3465E-01 3.8256E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 3.31E-04 2.50E-04 7.52E-04 9.80E-04 4.03E-03 5.30E-03 7.41E-03
7.17E-03
res: 8.30E-03 9.46E-03 1.06E-02 1.08E-02 1.11E-02 1.11E-02 1.20E-02
1.23E-02
res: 1.11E-02 8.28E-03 8.69E-03 1.15E-02 5.96E-03 6.13E-03 3.29E-03
4.81E-03
res: 2.29E-03 2.45E-03 9.40E-03 1.09E-02 8.02E-03 9.77E-03 1.29E-02
1.31E-02
res: 1.40E-02 1.37E-02 1.47E-02 1.48E-02 1.38E-02 1.45E-02 1.03E-02
1.06E-02
ene: -3.26E-01 -3.09E-01 -2.39E-01 -2.25E-01 -1.06E-01 -9.95E-02 -6.99E-02
-6.26E-02
ene: -6.10E-02 -5.83E-02 -5.69E-02 -5.26E-02 -4.54E-02 -4.18E-02 -3.14E-02
-3.07E-02
ene: -2.60E-02 -2.43E-02 -2.32E-02 -2.07E-02 -1.05E-02 -9.10E-03 -1.23E-03
3.52E-03
ene: 3.09E-02 3.88E-02 1.14E-01 1.28E-01 1.41E-01 1.52E-01 1.99E-01
2.02E-01
ene: 2.28E-01 2.38E-01 2.43E-01 2.65E-01 2.85E-01 2.92E-01 3.68E-01
3.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3504
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2598E-01 -3.0923E-01 -2.3885E-01 -2.2512E-01 -1.0597E-01 -9.9550E-02
-6.9899E-02 -6.2618E-02 -6.0978E-02 -5.8323E-02 -5.6875E-02 -5.2612E-02
-4.5449E-02 -4.1825E-02 -3.1387E-02 -3.0722E-02 -2.5972E-02 -2.4318E-02
-2.3164E-02 -2.0707E-02 -1.0511E-02 -9.0987E-03 -1.2256E-03 3.5206E-03
3.0918E-02 3.8800E-02 1.1368E-01 1.2770E-01 1.4067E-01 1.5215E-01
1.9893E-01 2.0220E-01 2.2822E-01 2.3778E-01 2.4327E-01 2.6461E-01
2.8475E-01 2.9246E-01 3.6756E-01 3.9181E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 2.38E-04 4.19E-04 1.33E-03 2.74E-03 2.49E-03 2.27E-03 3.34E-03
1.76E-03
res: 5.26E-03 1.07E-02 1.15E-02 8.79E-03 1.02E-02 1.26E-02 1.19E-02
1.25E-02
res: 9.65E-03 7.85E-03 7.35E-03 6.90E-03 6.57E-03 8.98E-03 7.12E-03
4.42E-03
res: 2.65E-03 5.22E-03 6.30E-03 1.01E-02 3.66E-03 9.07E-03 9.18E-03
1.26E-02
res: 1.46E-02 1.24E-02 1.43E-02 1.33E-02 1.55E-02 1.34E-02 1.32E-02
1.31E-02
ene: -3.44E-01 -2.89E-01 -1.79E-01 -1.65E-01 -1.35E-01 -9.82E-02 -8.43E-02
-7.59E-02
ene: -7.41E-02 -6.52E-02 -6.31E-02 -5.29E-02 -4.50E-02 -4.02E-02 -3.92E-02
-3.53E-02
ene: -3.07E-02 -2.90E-02 -2.11E-02 -1.37E-02 -9.82E-03 -7.53E-03 -4.11E-03
7.70E-03
ene: 2.65E-02 3.91E-02 4.08E-02 5.93E-02 9.08E-02 1.45E-01 1.73E-01
1.99E-01
ene: 2.24E-01 2.44E-01 2.64E-01 2.84E-01 3.19E-01 3.42E-01 3.62E-01
3.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3516
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4397E-01 -2.8871E-01 -1.7871E-01 -1.6539E-01 -1.3478E-01 -9.8163E-02
-8.4308E-02 -7.5923E-02 -7.4117E-02 -6.5241E-02 -6.3120E-02 -5.2874E-02
-4.5010E-02 -4.0246E-02 -3.9160E-02 -3.5343E-02 -3.0744E-02 -2.9008E-02
-2.1091E-02 -1.3668E-02 -9.8244E-03 -7.5257E-03 -4.1071E-03 7.6988E-03
2.6547E-02 3.9112E-02 4.0809E-02 5.9263E-02 9.0797E-02 1.4522E-01
1.7346E-01 1.9874E-01 2.2444E-01 2.4364E-01 2.6439E-01 2.8393E-01
3.1917E-01 3.4160E-01 3.6213E-01 3.9225E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 2.45E-04 4.19E-04 9.13E-04 2.33E-03 2.57E-03 3.36E-03 3.05E-03
5.47E-03
res: 5.08E-03 7.91E-03 1.10E-02 6.92E-03 1.16E-02 1.29E-02 1.28E-02
1.18E-02
res: 6.89E-03 1.04E-02 4.69E-03 6.28E-03 8.30E-03 1.00E-02 5.62E-03
4.86E-03
res: 3.01E-03 4.96E-03 5.64E-03 9.50E-03 4.68E-03 8.35E-03 9.26E-03
1.23E-02
res: 1.45E-02 1.33E-02 1.48E-02 1.48E-02 1.44E-02 1.19E-02 1.40E-02
1.30E-02
ene: -3.38E-01 -2.87E-01 -2.04E-01 -1.76E-01 -1.17E-01 -1.01E-01 -8.37E-02
-7.65E-02
ene: -7.26E-02 -6.03E-02 -5.91E-02 -5.23E-02 -4.75E-02 -4.36E-02 -3.85E-02
-3.31E-02
ene: -3.23E-02 -2.76E-02 -2.12E-02 -1.44E-02 -9.99E-03 -8.97E-03 -3.34E-03
9.12E-03
ene: 2.38E-02 5.32E-02 5.46E-02 6.10E-02 1.01E-01 1.29E-01 1.55E-01
1.93E-01
ene: 2.22E-01 2.52E-01 2.79E-01 3.08E-01 3.20E-01 3.47E-01 3.61E-01
3.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3528
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3821E-01 -2.8657E-01 -2.0414E-01 -1.7570E-01 -1.1698E-01 -1.0131E-01
-8.3684E-02 -7.6524E-02 -7.2557E-02 -6.0333E-02 -5.9101E-02 -5.2343E-02
-4.7506E-02 -4.3606E-02 -3.8530E-02 -3.3111E-02 -3.2276E-02 -2.7615E-02
-2.1153E-02 -1.4410E-02 -9.9866E-03 -8.9665E-03 -3.3377E-03 9.1250E-03
2.3825E-02 5.3173E-02 5.4629E-02 6.1040E-02 1.0090E-01 1.2853E-01
1.5509E-01 1.9341E-01 2.2152E-01 2.5196E-01 2.7926E-01 3.0779E-01
3.2003E-01 3.4694E-01 3.6095E-01 3.7725E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 3.48E-04 4.44E-04 8.04E-04 1.56E-03 3.37E-03 3.97E-03 6.34E-03
4.96E-03
res: 5.19E-03 6.77E-03 8.73E-03 7.21E-03 1.21E-02 1.29E-02 1.30E-02
1.20E-02
res: 8.21E-03 7.95E-03 3.96E-03 5.78E-03 6.91E-03 7.79E-03 4.97E-03
5.66E-03
res: 3.24E-03 3.70E-03 5.25E-03 8.13E-03 5.70E-03 9.10E-03 1.01E-02
1.03E-02
res: 1.40E-02 1.45E-02 1.44E-02 1.49E-02 9.90E-03 1.18E-02 1.15E-02
1.17E-02
ene: -3.27E-01 -2.86E-01 -2.23E-01 -1.95E-01 -1.09E-01 -9.53E-02 -8.74E-02
-7.68E-02
ene: -6.73E-02 -5.80E-02 -5.67E-02 -5.20E-02 -4.90E-02 -4.40E-02 -3.76E-02
-3.21E-02
ene: -3.10E-02 -2.56E-02 -2.14E-02 -1.60E-02 -1.14E-02 -9.68E-03 -1.91E-03
6.64E-03
ene: 2.83E-02 5.50E-02 6.64E-02 8.21E-02 1.12E-01 1.23E-01 1.46E-01
1.72E-01
ene: 2.30E-01 2.50E-01 2.83E-01 3.00E-01 3.31E-01 3.54E-01 3.76E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3540
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2713E-01 -2.8650E-01 -2.2339E-01 -1.9451E-01 -1.0898E-01 -9.5273E-02
-8.7404E-02 -7.6825E-02 -6.7349E-02 -5.8007E-02 -5.6708E-02 -5.1985E-02
-4.8999E-02 -4.4032E-02 -3.7649E-02 -3.2065E-02 -3.1023E-02 -2.5594E-02
-2.1375E-02 -1.5967E-02 -1.1391E-02 -9.6795E-03 -1.9077E-03 6.6375E-03
2.8290E-02 5.4975E-02 6.6399E-02 8.2085E-02 1.1237E-01 1.2339E-01
1.4566E-01 1.7202E-01 2.2974E-01 2.5015E-01 2.8284E-01 3.0034E-01
3.3079E-01 3.5364E-01 3.7602E-01 3.8252E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 4.08E-04 4.67E-04 8.62E-04 1.09E-03 4.31E-03 4.95E-03 4.38E-03
5.31E-03
res: 6.11E-03 7.68E-03 9.94E-03 7.71E-03 1.27E-02 1.14E-02 1.24E-02
1.25E-02
res: 8.89E-03 7.40E-03 6.52E-03 7.15E-03 3.05E-03 4.98E-03 7.66E-03
5.50E-03
res: 2.32E-03 1.85E-03 5.77E-03 7.04E-03 7.35E-03 9.69E-03 9.82E-03
9.60E-03
res: 1.33E-02 1.34E-02 1.46E-02 1.36E-02 1.44E-02 1.30E-02 1.16E-02
1.05E-02
ene: -3.12E-01 -2.96E-01 -2.26E-01 -2.13E-01 -1.05E-01 -9.95E-02 -8.05E-02
-7.66E-02
ene: -6.54E-02 -6.03E-02 -5.58E-02 -5.39E-02 -4.71E-02 -4.39E-02 -3.52E-02
-3.17E-02
ene: -2.83E-02 -2.67E-02 -1.90E-02 -1.64E-02 -1.32E-02 -1.13E-02 4.27E-05
3.13E-03
ene: 3.46E-02 4.40E-02 7.86E-02 9.45E-02 1.16E-01 1.34E-01 1.56E-01
1.60E-01
ene: 2.31E-01 2.35E-01 2.62E-01 2.93E-01 3.23E-01 3.45E-01 3.68E-01
3.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3552
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1193E-01 -2.9589E-01 -2.2575E-01 -2.1335E-01 -1.0466E-01 -9.9486E-02
-8.0468E-02 -7.6558E-02 -6.5435E-02 -6.0274E-02 -5.5756E-02 -5.3930E-02
-4.7099E-02 -4.3860E-02 -3.5162E-02 -3.1709E-02 -2.8254E-02 -2.6729E-02
-1.9046E-02 -1.6422E-02 -1.3214E-02 -1.1342E-02 4.2686E-05 3.1256E-03
3.4556E-02 4.3991E-02 7.8637E-02 9.4485E-02 1.1602E-01 1.3441E-01
1.5635E-01 1.5951E-01 2.3071E-01 2.3457E-01 2.6170E-01 2.9350E-01
3.2322E-01 3.4525E-01 3.6795E-01 3.8930E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 3.33E-04 5.68E-04 2.24E-03 2.46E-03 1.88E-03 4.11E-03 2.78E-03
3.11E-03
res: 3.36E-03 6.81E-03 7.81E-03 9.08E-03 8.99E-03 1.15E-02 1.22E-02
1.46E-02
res: 1.23E-02 7.74E-03 9.56E-03 3.93E-03 5.70E-03 4.94E-03 4.96E-03
4.92E-03
res: 2.62E-03 2.56E-03 3.66E-03 2.00E-03 4.97E-03 5.53E-03 9.82E-03
1.00E-02
res: 1.22E-02 1.20E-02 1.32E-02 1.36E-02 1.40E-02 1.48E-02 6.14E-03
1.19E-02
ene: -3.15E-01 -2.62E-01 -1.78E-01 -1.70E-01 -1.22E-01 -1.16E-01 -1.04E-01
-8.07E-02
ene: -7.43E-02 -6.11E-02 -5.51E-02 -4.68E-02 -4.32E-02 -4.27E-02 -3.67E-02
-3.53E-02
ene: -3.20E-02 -2.51E-02 -2.16E-02 -1.41E-02 -1.34E-02 -6.72E-03 -3.18E-03
2.79E-04
ene: 2.03E-02 2.96E-02 3.83E-02 5.62E-02 6.54E-02 1.15E-01 1.60E-01
1.71E-01
ene: 1.92E-01 2.14E-01 2.30E-01 2.59E-01 2.83E-01 3.30E-01 3.83E-01
3.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3564
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1457E-01 -2.6248E-01 -1.7816E-01 -1.6969E-01 -1.2165E-01 -1.1561E-01
-1.0355E-01 -8.0651E-02 -7.4302E-02 -6.1061E-02 -5.5111E-02 -4.6824E-02
-4.3222E-02 -4.2687E-02 -3.6744E-02 -3.5255E-02 -3.1995E-02 -2.5051E-02
-2.1648E-02 -1.4052E-02 -1.3438E-02 -6.7166E-03 -3.1827E-03 2.7870E-04
2.0279E-02 2.9582E-02 3.8343E-02 5.6156E-02 6.5432E-02 1.1507E-01
1.6016E-01 1.7066E-01 1.9229E-01 2.1374E-01 2.3046E-01 2.5888E-01
2.8347E-01 3.2964E-01 3.8271E-01 3.9266E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 4.17E-04 6.02E-04 1.58E-03 2.44E-03 2.12E-03 2.81E-03 3.34E-03
4.65E-03
res: 5.99E-03 4.94E-03 6.23E-03 1.03E-02 7.54E-03 1.23E-02 1.25E-02
1.41E-02
res: 1.14E-02 9.76E-03 7.43E-03 5.03E-03 6.17E-03 3.47E-03 4.71E-03
3.73E-03
res: 2.57E-03 4.08E-03 3.65E-03 3.08E-03 5.55E-03 7.04E-03 9.17E-03
9.25E-03
res: 1.22E-02 1.26E-02 1.44E-02 1.44E-02 1.36E-02 1.46E-02 1.21E-02
9.01E-03
ene: -3.09E-01 -2.61E-01 -1.87E-01 -1.78E-01 -1.26E-01 -1.16E-01 -9.66E-02
-8.27E-02
ene: -7.08E-02 -5.91E-02 -5.72E-02 -4.82E-02 -4.60E-02 -4.43E-02 -3.55E-02
-3.43E-02
ene: -2.94E-02 -2.75E-02 -2.26E-02 -1.51E-02 -1.21E-02 -7.25E-03 -2.24E-03
3.15E-04
ene: 1.36E-02 3.27E-02 4.56E-02 6.35E-02 7.11E-02 1.20E-01 1.45E-01
1.59E-01
ene: 1.95E-01 2.40E-01 2.47E-01 2.82E-01 2.98E-01 3.08E-01 3.54E-01
3.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3576
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0914E-01 -2.6090E-01 -1.8740E-01 -1.7788E-01 -1.2559E-01 -1.1647E-01
-9.6647E-02 -8.2750E-02 -7.0811E-02 -5.9142E-02 -5.7221E-02 -4.8228E-02
-4.6002E-02 -4.4272E-02 -3.5452E-02 -3.4252E-02 -2.9418E-02 -2.7453E-02
-2.2649E-02 -1.5058E-02 -1.2097E-02 -7.2499E-03 -2.2391E-03 3.1528E-04
1.3642E-02 3.2741E-02 4.5613E-02 6.3476E-02 7.1110E-02 1.2024E-01
1.4538E-01 1.5887E-01 1.9502E-01 2.4012E-01 2.4669E-01 2.8172E-01
2.9769E-01 3.0783E-01 3.5364E-01 3.9134E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 5.12E-04 6.37E-04 1.15E-03 2.02E-03 1.84E-03 2.94E-03 4.63E-03
3.54E-03
res: 6.14E-03 6.04E-03 7.72E-03 5.51E-03 1.19E-02 1.32E-02 1.37E-02
1.35E-02
res: 1.00E-02 1.08E-02 6.70E-03 7.53E-03 4.59E-03 2.76E-03 3.50E-03
3.71E-03
res: 2.56E-03 4.83E-03 3.41E-03 4.42E-03 6.16E-03 8.31E-03 9.71E-03
9.04E-03
res: 1.29E-02 1.38E-02 1.34E-02 1.38E-02 1.43E-02 1.13E-02 1.49E-02
1.32E-02
ene: -2.99E-01 -2.61E-01 -2.01E-01 -1.85E-01 -1.30E-01 -1.19E-01 -9.14E-02
-8.08E-02
ene: -7.25E-02 -5.80E-02 -5.33E-02 -4.99E-02 -4.83E-02 -4.56E-02 -3.67E-02
-3.12E-02
ene: -2.95E-02 -2.71E-02 -2.35E-02 -1.68E-02 -1.20E-02 -7.21E-03 -1.91E-03
1.32E-03
ene: 1.14E-02 2.88E-02 5.07E-02 6.03E-02 8.95E-02 1.26E-01 1.46E-01
1.55E-01
ene: 2.10E-01 2.57E-01 2.68E-01 2.78E-01 3.02E-01 3.29E-01 3.44E-01
3.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3588
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9876E-01 -2.6148E-01 -2.0141E-01 -1.8498E-01 -1.2974E-01 -1.1884E-01
-9.1352E-02 -8.0805E-02 -7.2470E-02 -5.8026E-02 -5.3340E-02 -4.9931E-02
-4.8268E-02 -4.5640E-02 -3.6673E-02 -3.1224E-02 -2.9469E-02 -2.7105E-02
-2.3535E-02 -1.6844E-02 -1.2020E-02 -7.2137E-03 -1.9115E-03 1.3243E-03
1.1404E-02 2.8760E-02 5.0712E-02 6.0292E-02 8.9549E-02 1.2570E-01
1.4560E-01 1.5542E-01 2.0994E-01 2.5677E-01 2.6762E-01 2.7753E-01
3.0211E-01 3.2926E-01 3.4386E-01 3.6831E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 6.05E-04 6.98E-04 1.19E-03 1.45E-03 2.17E-03 2.78E-03 4.21E-03
4.33E-03
res: 4.74E-03 5.09E-03 9.71E-03 9.37E-03 1.20E-02 1.20E-02 1.39E-02
1.34E-02
res: 1.01E-02 9.43E-03 6.62E-03 8.26E-03 3.52E-03 3.02E-03 3.18E-03
3.95E-03
res: 2.90E-03 4.77E-03 2.91E-03 4.16E-03 8.59E-03 7.67E-03 1.05E-02
1.10E-02
res: 1.37E-02 1.40E-02 1.34E-02 1.35E-02 1.32E-02 1.33E-02 1.31E-02
1.11E-02
ene: -2.85E-01 -2.70E-01 -2.04E-01 -1.96E-01 -1.28E-01 -1.23E-01 -8.80E-02
-8.35E-02
ene: -6.88E-02 -6.24E-02 -5.12E-02 -5.07E-02 -4.64E-02 -4.30E-02 -3.80E-02
-3.19E-02
ene: -2.88E-02 -2.81E-02 -2.20E-02 -1.92E-02 -1.12E-02 -8.66E-03 -5.66E-04
1.25E-03
ene: 1.45E-02 2.16E-02 5.20E-02 5.54E-02 1.03E-01 1.13E-01 1.67E-01
1.79E-01
ene: 2.21E-01 2.34E-01 2.66E-01 2.88E-01 3.03E-01 3.22E-01 3.54E-01
3.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3600
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8471E-01 -2.7016E-01 -2.0381E-01 -1.9560E-01 -1.2827E-01 -1.2349E-01
-8.7971E-02 -8.3464E-02 -6.8773E-02 -6.2388E-02 -5.1159E-02 -5.0723E-02
-4.6368E-02 -4.3040E-02 -3.8036E-02 -3.1928E-02 -2.8780E-02 -2.8129E-02
-2.2030E-02 -1.9241E-02 -1.1151E-02 -8.6553E-03 -5.6642E-04 1.2484E-03
1.4494E-02 2.1568E-02 5.1966E-02 5.5421E-02 1.0323E-01 1.1312E-01
1.6673E-01 1.7922E-01 2.2111E-01 2.3415E-01 2.6639E-01 2.8796E-01
3.0251E-01 3.2195E-01 3.5428E-01 3.8163E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 4.96E-04 5.19E-04 1.67E-03 2.17E-03 3.64E-03 6.21E-03 2.87E-03
3.14E-03
res: 3.92E-03 3.63E-03 3.81E-03 4.38E-03 8.37E-03 9.14E-03 1.26E-02
1.41E-02
res: 1.27E-02 1.27E-02 9.90E-03 7.84E-03 4.79E-03 3.12E-03 2.12E-03
2.94E-03
res: 1.81E-03 1.22E-03 1.77E-03 1.59E-03 4.62E-03 4.66E-03 8.11E-03
9.92E-03
res: 9.68E-03 1.01E-02 1.39E-02 1.35E-02 1.45E-02 1.30E-02 1.36E-02
1.51E-02
ene: -2.73E-01 -2.27E-01 -2.22E-01 -1.88E-01 -1.27E-01 -1.26E-01 -9.00E-02
-7.52E-02
ene: -7.22E-02 -6.48E-02 -5.07E-02 -4.81E-02 -4.20E-02 -3.87E-02 -3.10E-02
-2.68E-02
ene: -2.49E-02 -2.32E-02 -1.42E-02 -1.30E-02 -1.09E-02 -8.47E-03 -6.63E-03
1.96E-03
ene: 1.09E-02 1.62E-02 2.51E-02 3.42E-02 7.59E-02 8.88E-02 1.36E-01
1.55E-01
ene: 1.71E-01 1.79E-01 2.47E-01 2.77E-01 2.92E-01 2.97E-01 3.29E-01
3.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3612
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7254E-01 -2.2660E-01 -2.2150E-01 -1.8756E-01 -1.2747E-01 -1.2575E-01
-9.0026E-02 -7.5209E-02 -7.2224E-02 -6.4821E-02 -5.0679E-02 -4.8121E-02
-4.1955E-02 -3.8739E-02 -3.0956E-02 -2.6846E-02 -2.4930E-02 -2.3249E-02
-1.4178E-02 -1.3028E-02 -1.0896E-02 -8.4721E-03 -6.6322E-03 1.9635E-03
1.0915E-02 1.6227E-02 2.5076E-02 3.4197E-02 7.5937E-02 8.8770E-02
1.3608E-01 1.5452E-01 1.7052E-01 1.7911E-01 2.4677E-01 2.7699E-01
2.9224E-01 2.9699E-01 3.2915E-01 3.3724E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 5.44E-04 6.77E-04 1.66E-03 2.20E-03 2.14E-03 4.19E-03 2.14E-03
4.34E-03
res: 3.98E-03 5.00E-03 5.97E-03 6.97E-03 9.05E-03 9.93E-03 1.29E-02
1.36E-02
res: 1.24E-02 1.22E-02 7.27E-03 4.19E-03 3.91E-03 6.29E-03 2.45E-03
2.59E-03
res: 1.86E-03 2.19E-03 3.00E-03 2.56E-03 5.42E-03 5.71E-03 8.89E-03
1.06E-02
res: 1.14E-02 1.15E-02 1.30E-02 1.40E-02 1.36E-02 1.32E-02 1.37E-02
1.42E-02
ene: -2.68E-01 -2.26E-01 -2.18E-01 -1.90E-01 -1.35E-01 -1.28E-01 -9.12E-02
-8.08E-02
ene: -7.25E-02 -6.14E-02 -5.21E-02 -4.68E-02 -4.40E-02 -4.26E-02 -3.18E-02
-2.90E-02
ene: -2.72E-02 -2.28E-02 -1.68E-02 -1.25E-02 -1.06E-02 -7.97E-03 -5.14E-03
1.56E-03
ene: 6.85E-03 1.30E-02 1.61E-02 2.90E-02 8.77E-02 1.13E-01 1.47E-01
1.71E-01
ene: 1.84E-01 1.92E-01 2.28E-01 2.55E-01 2.96E-01 3.22E-01 3.39E-01
3.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3624
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6772E-01 -2.2589E-01 -2.1814E-01 -1.8991E-01 -1.3467E-01 -1.2810E-01
-9.1179E-02 -8.0849E-02 -7.2454E-02 -6.1363E-02 -5.2091E-02 -4.6815E-02
-4.4006E-02 -4.2583E-02 -3.1772E-02 -2.9016E-02 -2.7180E-02 -2.2816E-02
-1.6847E-02 -1.2541E-02 -1.0647E-02 -7.9711E-03 -5.1380E-03 1.5553E-03
6.8511E-03 1.2971E-02 1.6092E-02 2.8981E-02 8.7747E-02 1.1333E-01
1.4745E-01 1.7063E-01 1.8365E-01 1.9167E-01 2.2849E-01 2.5543E-01
2.9614E-01 3.2187E-01 3.3852E-01 3.6633E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 6.93E-04 1.01E-03 1.45E-03 2.07E-03 1.54E-03 2.54E-03 1.66E-03
3.37E-03
res: 5.08E-03 6.82E-03 8.72E-03 9.44E-03 8.78E-03 1.15E-02 1.30E-02
1.26E-02
res: 1.06E-02 1.13E-02 3.82E-03 5.33E-03 3.45E-03 3.35E-03 1.98E-03
3.48E-03
res: 2.53E-03 3.70E-03 4.38E-03 4.66E-03 5.77E-03 8.68E-03 1.15E-02
1.09E-02
res: 1.21E-02 1.31E-02 1.39E-02 1.33E-02 1.25E-02 1.42E-02 1.13E-02
1.27E-02
ene: -2.59E-01 -2.27E-01 -2.12E-01 -1.95E-01 -1.40E-01 -1.30E-01 -1.02E-01
-9.33E-02
ene: -6.54E-02 -5.74E-02 -5.19E-02 -4.77E-02 -4.68E-02 -4.30E-02 -3.41E-02
-3.04E-02
ene: -2.75E-02 -2.48E-02 -1.79E-02 -1.48E-02 -1.10E-02 -6.38E-03 -2.93E-03
-1.20E-03
ene: 3.48E-03 7.48E-03 1.25E-02 2.18E-02 1.07E-01 1.37E-01 1.66E-01
1.77E-01
ene: 1.92E-01 2.23E-01 2.33E-01 2.53E-01 3.12E-01 3.15E-01 3.54E-01
3.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3636
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5865E-01 -2.2729E-01 -2.1244E-01 -1.9453E-01 -1.4036E-01 -1.2999E-01
-1.0178E-01 -9.3346E-02 -6.5371E-02 -5.7418E-02 -5.1946E-02 -4.7689E-02
-4.6778E-02 -4.3031E-02 -3.4146E-02 -3.0446E-02 -2.7469E-02 -2.4820E-02
-1.7912E-02 -1.4782E-02 -1.1031E-02 -6.3785E-03 -2.9269E-03 -1.1978E-03
3.4843E-03 7.4787E-03 1.2484E-02 2.1815E-02 1.0708E-01 1.3667E-01
1.6554E-01 1.7687E-01 1.9236E-01 2.2259E-01 2.3329E-01 2.5263E-01
3.1160E-01 3.1467E-01 3.5396E-01 3.5707E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 8.87E-04 1.06E-03 1.43E-03 1.71E-03 1.24E-03 1.46E-03 1.98E-03
2.46E-03
res: 5.99E-03 7.06E-03 8.59E-03 1.00E-02 1.12E-02 1.26E-02 1.27E-02
1.33E-02
res: 8.81E-03 7.44E-03 8.15E-03 6.87E-03 3.20E-03 2.31E-03 4.18E-03
3.64E-03
res: 4.14E-03 4.89E-03 3.71E-03 4.14E-03 8.13E-03 1.02E-02 1.04E-02
1.19E-02
res: 1.37E-02 1.45E-02 1.48E-02 1.25E-02 1.50E-02 1.11E-02 1.36E-02
1.39E-02
ene: -2.47E-01 -2.35E-01 -2.06E-01 -2.00E-01 -1.39E-01 -1.33E-01 -1.10E-01
-1.05E-01
ene: -5.95E-02 -5.64E-02 -5.18E-02 -5.06E-02 -4.39E-02 -3.95E-02 -3.86E-02
-3.41E-02
ene: -2.52E-02 -2.38E-02 -2.05E-02 -1.88E-02 -9.82E-03 -7.60E-03 -2.65E-03
-6.48E-04
ene: 1.32E-03 3.58E-03 1.38E-02 1.69E-02 1.25E-01 1.43E-01 1.61E-01
1.82E-01
ene: 2.15E-01 2.39E-01 2.62E-01 2.80E-01 2.98E-01 3.20E-01 3.39E-01
3.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3648
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4670E-01 -2.3475E-01 -2.0586E-01 -1.9980E-01 -1.3923E-01 -1.3283E-01
-1.0983E-01 -1.0510E-01 -5.9530E-02 -5.6377E-02 -5.1848E-02 -5.0627E-02
-4.3886E-02 -3.9503E-02 -3.8633E-02 -3.4143E-02 -2.5185E-02 -2.3773E-02
-2.0465E-02 -1.8753E-02 -9.8229E-03 -7.5998E-03 -2.6471E-03 -6.4825E-04
1.3152E-03 3.5801E-03 1.3797E-02 1.6870E-02 1.2485E-01 1.4343E-01
1.6072E-01 1.8238E-01 2.1513E-01 2.3898E-01 2.6210E-01 2.7963E-01
2.9806E-01 3.2044E-01 3.3865E-01 3.5488E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 1.82E-04 2.31E-04 1.25E-03 1.96E-03 2.04E-03 2.30E-03 4.84E-03
8.49E-03
res: 5.67E-03 8.15E-03 1.03E-02 9.17E-03 1.27E-02 1.20E-02 1.23E-02
1.23E-02
res: 1.22E-02 1.04E-02 1.82E-03 1.98E-03 9.13E-03 8.08E-03 2.69E-03
1.72E-03
res: 2.57E-03 2.65E-03 1.22E-02 1.36E-02 4.40E-03 6.93E-03 1.48E-02
1.50E-02
res: 1.47E-02 1.50E-02 1.35E-02 1.48E-02 1.45E-02 1.50E-02 1.41E-02
1.38E-02
ene: -3.44E-01 -3.24E-01 -1.78E-01 -1.70E-01 -1.37E-01 -1.24E-01 -7.82E-02
-7.57E-02
ene: -5.97E-02 -5.82E-02 -5.47E-02 -5.34E-02 -4.17E-02 -4.02E-02 -3.68E-02
-3.35E-02
ene: -3.12E-02 -3.00E-02 -1.89E-02 -1.70E-02 -1.04E-02 -7.97E-03 -1.86E-03
7.21E-03
ene: 2.99E-02 3.42E-02 6.23E-02 9.57E-02 1.11E-01 1.35E-01 2.08E-01
2.26E-01
ene: 2.56E-01 2.64E-01 2.83E-01 3.03E-01 3.15E-01 3.27E-01 3.43E-01
3.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3660
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4376E-01 -3.2441E-01 -1.7795E-01 -1.6991E-01 -1.3677E-01 -1.2378E-01
-7.8169E-02 -7.5656E-02 -5.9652E-02 -5.8179E-02 -5.4734E-02 -5.3404E-02
-4.1727E-02 -4.0208E-02 -3.6799E-02 -3.3550E-02 -3.1198E-02 -3.0040E-02
-1.8925E-02 -1.7019E-02 -1.0411E-02 -7.9654E-03 -1.8598E-03 7.2094E-03
2.9862E-02 3.4215E-02 6.2336E-02 9.5651E-02 1.1139E-01 1.3473E-01
2.0775E-01 2.2638E-01 2.5572E-01 2.6417E-01 2.8338E-01 3.0323E-01
3.1473E-01 3.2690E-01 3.4264E-01 3.5590E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 2.17E-04 2.50E-04 8.63E-04 1.32E-03 3.03E-03 3.76E-03 5.61E-03
9.53E-03
res: 6.53E-03 8.56E-03 5.79E-03 8.03E-03 1.05E-02 1.20E-02 1.19E-02
1.22E-02
res: 1.11E-02 7.99E-03 1.51E-03 1.89E-03 1.06E-02 9.89E-03 3.08E-03
3.43E-03
res: 3.48E-03 4.33E-03 1.09E-02 1.28E-02 6.04E-03 7.49E-03 1.41E-02
1.46E-02
res: 1.50E-02 1.56E-02 1.38E-02 1.48E-02 1.44E-02 1.35E-02 1.12E-02
1.30E-02
ene: -3.38E-01 -3.20E-01 -2.07E-01 -1.94E-01 -1.14E-01 -1.05E-01 -7.99E-02
-7.54E-02
ene: -6.08E-02 -5.82E-02 -5.36E-02 -5.18E-02 -4.39E-02 -4.06E-02 -3.59E-02
-3.33E-02
ene: -3.10E-02 -2.93E-02 -1.98E-02 -1.78E-02 -1.08E-02 -8.59E-03 -7.29E-04
6.32E-03
ene: 4.35E-02 5.11E-02 6.42E-02 9.05E-02 1.19E-01 1.41E-01 1.96E-01
2.17E-01
ene: 2.43E-01 2.54E-01 2.74E-01 2.85E-01 3.22E-01 3.42E-01 3.53E-01
3.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3672
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3830E-01 -3.1987E-01 -2.0730E-01 -1.9447E-01 -1.1390E-01 -1.0537E-01
-7.9925E-02 -7.5355E-02 -6.0771E-02 -5.8179E-02 -5.3634E-02 -5.1841E-02
-4.3904E-02 -4.0576E-02 -3.5933E-02 -3.3251E-02 -3.0974E-02 -2.9293E-02
-1.9783E-02 -1.7829E-02 -1.0792E-02 -8.5874E-03 -7.2879E-04 6.3214E-03
4.3489E-02 5.1103E-02 6.4237E-02 9.0517E-02 1.1904E-01 1.4076E-01
1.9613E-01 2.1724E-01 2.4340E-01 2.5360E-01 2.7402E-01 2.8489E-01
3.2178E-01 3.4249E-01 3.5328E-01 3.7416E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.8487E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1669E+00 el/bohr^3 at reduced coord. 0.9750 0.8600 0.8000
ETOT 5 -185.83138536548 -6.815E+00 1.627E-02 1.486E+03 1.644E-01
7.230E-03
scprqt: <Vxc>= -4.6381463E-01 hartree

dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 8.27774E+00 8.16530E+00 6.81306E+00 5.06994E+00 5.01875E+00
6-10 : 4.72958E+00 3.64584E+00 3.58801E+00 3.55716E+00 3.42397E+00
11-15: 3.41897E+00 3.37944E+00 3.36006E+00 3.31785E+00 3.14291E+00

dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.20961E+00 1.21780E+00 1.22177E+00 1.22924E+00
findmin : lambda_predict 7.0611E-01 etotal_predict -1.8594317493E+02
scfcge: actual 5-0-4 6.6122E-01 -1.858313853655E+02 1.5570E+02
scfcge: predict 7.0611E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 5-1-0 0.0000E+00 -1.858313853655E+02 1.5570E+02

ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 1.53E-05 1.87E-05 7.30E-05 3.03E-05 9.14E-05 1.16E-04 1.46E-04
1.69E-04
res: 1.94E-04 2.06E-04 1.58E-04 6.45E-05 5.28E-05 1.46E-04 3.83E-05
5.22E-05
res: 5.17E-05 5.50E-05 4.51E-05 9.08E-05 9.33E-05 3.38E-05 1.52E-05
9.92E-05
res: 1.70E-04 9.53E-05 1.27E-04 1.05E-04 1.46E-04 1.56E-04 7.64E-05
9.32E-05
res: 1.58E-04 1.09E-04 7.74E-05 4.01E-04 1.76E-04 2.22E-04 9.53E-05
2.83E-03
ene: -3.43E-01 -2.30E-01 -1.65E-01 -1.47E-01 -9.52E-02 -8.29E-02 -3.22E-02
-2.03E-02
ene: -1.79E-02 -1.69E-02 -1.17E-02 -5.42E-03 -1.53E-03 2.15E-03 1.18E-02
1.94E-02
ene: 2.06E-02 2.54E-02 3.42E-02 3.71E-02 4.02E-02 4.48E-02 4.88E-02
5.44E-02
ene: 6.69E-02 8.36E-02 9.29E-02 9.48E-02 1.56E-01 1.82E-01 2.23E-01
2.73E-01
ene: 2.96E-01 3.17E-01 3.22E-01 3.24E-01 3.79E-01 3.88E-01 3.97E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3852
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4320E-01 -2.3042E-01 -1.6500E-01 -1.4657E-01 -9.5202E-02 -8.2921E-02
-3.2161E-02 -2.0320E-02 -1.7876E-02 -1.6856E-02 -1.1727E-02 -5.4211E-03
-1.5302E-03 2.1459E-03 1.1770E-02 1.9440E-02 2.0564E-02 2.5386E-02
3.4178E-02 3.7145E-02 4.0230E-02 4.4804E-02 4.8806E-02 5.4351E-02
6.6857E-02 8.3598E-02 9.2903E-02 9.4765E-02 1.5555E-01 1.8154E-01
2.2330E-01 2.7308E-01 2.9608E-01 3.1715E-01 3.2226E-01 3.2383E-01
3.7884E-01 3.8804E-01 3.9721E-01 4.2547E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 1.55E-05 1.70E-05 5.74E-05 6.51E-05 6.25E-05 1.69E-04 1.81E-04
1.34E-04
res: 1.99E-04 1.38E-04 1.42E-04 7.06E-05 1.53E-04 9.17E-05 4.08E-05
7.24E-05
res: 5.39E-05 8.27E-05 6.12E-05 8.75E-05 1.05E-04 5.65E-05 4.65E-05
9.09E-05
res: 1.60E-04 1.26E-04 1.14E-04 1.25E-04 1.19E-04 1.17E-04 1.07E-04
1.00E-04
res: 1.35E-04 1.51E-04 9.81E-05 1.14E-04 9.72E-05 1.18E-04 1.33E-04
1.84E-04
ene: -3.37E-01 -2.40E-01 -1.71E-01 -1.52E-01 -9.71E-02 -6.27E-02 -4.64E-02
-2.10E-02
ene: -1.93E-02 -1.01E-02 -6.56E-03 -3.92E-03 -1.61E-03 2.59E-03 1.22E-02
2.01E-02
ene: 2.18E-02 2.47E-02 3.03E-02 3.71E-02 3.99E-02 4.23E-02 4.95E-02
5.24E-02
ene: 6.35E-02 7.65E-02 9.63E-02 1.06E-01 1.79E-01 2.03E-01 2.15E-01
2.76E-01
ene: 2.93E-01 3.08E-01 3.16E-01 3.23E-01 3.54E-01 3.79E-01 4.03E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3864
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3691E-01 -2.4031E-01 -1.7093E-01 -1.5150E-01 -9.7065E-02 -6.2681E-02
-4.6406E-02 -2.1029E-02 -1.9347E-02 -1.0080E-02 -6.5592E-03 -3.9220E-03
-1.6079E-03 2.5921E-03 1.2152E-02 2.0054E-02 2.1751E-02 2.4667E-02
3.0303E-02 3.7138E-02 3.9941E-02 4.2270E-02 4.9512E-02 5.2425E-02
6.3512E-02 7.6491E-02 9.6292E-02 1.0638E-01 1.7877E-01 2.0329E-01
2.1526E-01 2.7585E-01 2.9289E-01 3.0786E-01 3.1598E-01 3.2317E-01
3.5421E-01 3.7941E-01 4.0265E-01 4.1420E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 1.59E-05 1.52E-05 5.10E-05 7.35E-05 6.13E-05 1.44E-04 1.77E-04
1.70E-04
res: 1.76E-04 9.68E-05 1.56E-04 1.39E-04 1.83E-04 7.55E-05 7.29E-05
9.96E-05
res: 7.21E-05 9.24E-05 8.67E-05 1.14E-04 9.91E-05 8.96E-05 3.88E-05
8.23E-05
res: 1.37E-04 1.34E-04 1.29E-04 1.42E-04 1.27E-04 1.05E-04 8.80E-05
1.14E-04
res: 9.88E-05 1.00E-04 1.51E-04 1.54E-04 1.02E-04 1.31E-04 2.79E-04
1.16E-03
ene: -3.25E-01 -2.61E-01 -1.72E-01 -1.51E-01 -1.04E-01 -6.94E-02 -3.32E-02
-1.98E-02
ene: -1.79E-02 -8.40E-03 -4.79E-03 -2.89E-03 -4.51E-04 6.59E-03 1.34E-02
1.83E-02
ene: 2.33E-02 2.41E-02 2.71E-02 3.62E-02 3.73E-02 4.17E-02 4.99E-02
5.06E-02
ene: 5.99E-02 6.57E-02 1.16E-01 1.25E-01 1.95E-01 2.04E-01 2.40E-01
2.78E-01
ene: 2.81E-01 3.02E-01 3.07E-01 3.23E-01 3.32E-01 3.69E-01 3.95E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3876
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2457E-01 -2.6055E-01 -1.7202E-01 -1.5137E-01 -1.0409E-01 -6.9386E-02
-3.3194E-02 -1.9843E-02 -1.7851E-02 -8.4001E-03 -4.7897E-03 -2.8892E-03
-4.5103E-04 6.5914E-03 1.3365E-02 1.8349E-02 2.3336E-02 2.4051E-02
2.7050E-02 3.6240E-02 3.7283E-02 4.1706E-02 4.9937E-02 5.0606E-02
5.9924E-02 6.5675E-02 1.1578E-01 1.2546E-01 1.9473E-01 2.0403E-01
2.4004E-01 2.7769E-01 2.8147E-01 3.0223E-01 3.0703E-01 3.2301E-01
3.3189E-01 3.6858E-01 3.9533E-01 3.9904E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 1.63E-05 1.60E-05 5.56E-05 6.58E-05 8.15E-05 1.12E-04 1.35E-04
2.05E-04
res: 1.73E-04 9.32E-05 1.68E-04 1.76E-04 1.17E-04 9.55E-05 8.75E-05
1.01E-04
res: 7.64E-05 1.07E-04 9.96E-05 9.94E-05 9.63E-05 9.59E-05 3.81E-05
6.69E-05
res: 1.06E-04 1.00E-04 1.27E-04 1.47E-04 1.38E-04 9.58E-05 1.07E-04
9.10E-05
res: 1.27E-04 1.41E-04 1.91E-04 1.84E-04 1.26E-04 1.83E-04 1.62E-04
5.92E-04
ene: -3.07E-01 -2.85E-01 -1.65E-01 -1.56E-01 -1.01E-01 -8.80E-02 -1.96E-02
-1.62E-02
ene: -1.52E-02 -1.39E-02 -3.51E-03 -1.38E-03 5.05E-03 7.86E-03 1.33E-02
1.44E-02
ene: 2.31E-02 2.42E-02 2.94E-02 3.29E-02 3.72E-02 3.93E-02 5.05E-02
5.14E-02
ene: 5.76E-02 5.89E-02 1.48E-01 1.50E-01 1.73E-01 1.90E-01 2.67E-01
2.79E-01
ene: 2.90E-01 2.98E-01 3.01E-01 3.18E-01 3.41E-01 3.61E-01 3.70E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3888
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0675E-01 -2.8457E-01 -1.6529E-01 -1.5620E-01 -1.0143E-01 -8.7998E-02
-1.9630E-02 -1.6174E-02 -1.5192E-02 -1.3883E-02 -3.5066E-03 -1.3844E-03
5.0478E-03 7.8590E-03 1.3251E-02 1.4418E-02 2.3081E-02 2.4150E-02
2.9418E-02 3.2920E-02 3.7217E-02 3.9270E-02 5.0454E-02 5.1350E-02
5.7641E-02 5.8942E-02 1.4820E-01 1.4964E-01 1.7262E-01 1.9012E-01
2.6730E-01 2.7854E-01 2.8983E-01 2.9835E-01 3.0150E-01 3.1802E-01
3.4101E-01 3.6089E-01 3.6974E-01 3.8330E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 1.50E-05 1.98E-05 7.36E-05 5.31E-05 7.85E-05 1.20E-04 1.71E-04
1.61E-04
res: 1.58E-04 2.09E-04 1.36E-04 1.31E-04 1.06E-04 5.54E-05 1.32E-04
1.21E-04
res: 8.04E-05 6.13E-05 1.14E-04 6.65E-05 4.96E-05 7.06E-05 2.13E-05
1.19E-04
res: 1.84E-04 8.09E-05 1.78E-04 1.28E-04 1.48E-04 1.13E-04 1.13E-04
1.19E-04
res: 1.91E-04 1.27E-04 9.06E-05 8.31E-05 1.13E-04 1.86E-04 5.46E-04
4.04E-03
ene: -3.28E-01 -2.18E-01 -1.54E-01 -1.40E-01 -9.14E-02 -7.48E-02 -4.58E-02
-3.84E-02
ene: -2.77E-02 -1.54E-02 -9.95E-03 -4.49E-03 2.99E-03 4.01E-03 1.09E-02
1.63E-02
ene: 1.81E-02 2.36E-02 2.96E-02 3.24E-02 3.72E-02 4.35E-02 5.15E-02
5.51E-02
ene: 6.96E-02 8.17E-02 8.59E-02 9.96E-02 1.55E-01 1.64E-01 1.91E-01
2.12E-01
ene: 2.47E-01 2.98E-01 3.15E-01 3.42E-01 3.56E-01 3.91E-01 4.00E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3900
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2775E-01 -2.1823E-01 -1.5355E-01 -1.4017E-01 -9.1365E-02 -7.4802E-02
-4.5766E-02 -3.8377E-02 -2.7663E-02 -1.5367E-02 -9.9475E-03 -4.4945E-03
2.9885E-03 4.0057E-03 1.0867E-02 1.6281E-02 1.8130E-02 2.3647E-02
2.9583E-02 3.2400E-02 3.7183E-02 4.3497E-02 5.1500E-02 5.5104E-02
6.9552E-02 8.1672E-02 8.5854E-02 9.9624E-02 1.5535E-01 1.6405E-01
1.9077E-01 2.1243E-01 2.4691E-01 2.9829E-01 3.1474E-01 3.4204E-01
3.5594E-01 3.9102E-01 3.9987E-01 4.2929E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 1.51E-05 1.83E-05 5.94E-05 7.17E-05 6.14E-05 1.60E-04 1.58E-04
1.58E-04
res: 1.38E-04 1.96E-04 1.32E-04 1.57E-04 7.43E-05 1.07E-04 1.15E-04
1.22E-04
res: 9.03E-05 7.83E-05 7.65E-05 8.38E-05 7.85E-05 6.16E-05 5.88E-05
1.20E-04
res: 1.38E-04 1.76E-04 1.63E-04 1.22E-04 1.32E-04 1.28E-04 1.35E-04
1.19E-04
res: 1.53E-04 9.96E-05 9.93E-05 2.04E-04 2.16E-04 2.33E-04 3.22E-04
4.46E-04
ene: -3.22E-01 -2.28E-01 -1.60E-01 -1.43E-01 -9.05E-02 -5.90E-02 -5.28E-02
-4.44E-02
ene: -1.77E-02 -1.42E-02 -9.73E-03 -3.50E-03 3.27E-03 5.05E-03 6.42E-03
1.64E-02
ene: 1.83E-02 2.24E-02 2.87E-02 3.39E-02 3.87E-02 4.03E-02 4.88E-02
5.60E-02
ene: 7.40E-02 7.67E-02 8.20E-02 9.98E-02 1.51E-01 1.87E-01 2.04E-01
2.24E-01
ene: 2.39E-01 2.89E-01 3.30E-01 3.37E-01 3.54E-01 3.90E-01 3.96E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3912
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2159E-01 -2.2782E-01 -1.5985E-01 -1.4339E-01 -9.0532E-02 -5.9047E-02
-5.2818E-02 -4.4354E-02 -1.7689E-02 -1.4188E-02 -9.7347E-03 -3.5028E-03
3.2727E-03 5.0497E-03 6.4203E-03 1.6352E-02 1.8264E-02 2.2364E-02
2.8682E-02 3.3919E-02 3.8729E-02 4.0329E-02 4.8756E-02 5.5990E-02
7.3995E-02 7.6673E-02 8.1960E-02 9.9820E-02 1.5119E-01 1.8745E-01
2.0397E-01 2.2363E-01 2.3917E-01 2.8923E-01 3.2984E-01 3.3732E-01
3.5362E-01 3.8981E-01 3.9618E-01 4.2558E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 1.53E-05 1.76E-05 5.52E-05 7.79E-05 6.25E-05 1.43E-04 1.52E-04
1.50E-04
res: 1.52E-04 1.67E-04 1.45E-04 1.71E-04 1.45E-04 1.20E-04 1.40E-04
9.49E-05
res: 9.83E-05 8.68E-05 8.35E-05 1.10E-04 8.11E-05 8.29E-05 3.96E-05
9.77E-05
res: 9.47E-05 1.55E-04 1.98E-04 1.46E-04 1.73E-04 1.19E-04 1.40E-04
1.21E-04
res: 1.17E-04 1.10E-04 1.26E-04 1.14E-04 2.60E-04 2.50E-04 2.94E-04
2.78E-03
ene: -3.10E-01 -2.47E-01 -1.61E-01 -1.44E-01 -9.33E-02 -6.78E-02 -4.35E-02
-3.74E-02
ene: -1.66E-02 -1.38E-02 -6.22E-03 -9.87E-04 -6.66E-04 2.42E-03 1.07E-02
1.50E-02
ene: 1.79E-02 2.02E-02 2.82E-02 3.35E-02 3.58E-02 4.22E-02 4.61E-02
5.61E-02
ene: 6.58E-02 7.28E-02 8.96E-02 1.22E-01 1.37E-01 2.13E-01 2.14E-01
2.41E-01
ene: 2.47E-01 2.74E-01 3.11E-01 3.34E-01 3.76E-01 3.80E-01 3.99E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3924
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0952E-01 -2.4731E-01 -1.6134E-01 -1.4375E-01 -9.3330E-02 -6.7802E-02
-4.3531E-02 -3.7445E-02 -1.6635E-02 -1.3815E-02 -6.2185E-03 -9.8683E-04
-6.6557E-04 2.4181E-03 1.0692E-02 1.4967E-02 1.7866E-02 2.0242E-02
2.8170E-02 3.3497E-02 3.5796E-02 4.2160E-02 4.6114E-02 5.6095E-02
6.5832E-02 7.2798E-02 8.9581E-02 1.2242E-01 1.3658E-01 2.1341E-01
2.1378E-01 2.4062E-01 2.4657E-01 2.7423E-01 3.1136E-01 3.3377E-01
3.7554E-01 3.7952E-01 3.9943E-01 4.0187E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 1.60E-05 1.68E-05 6.26E-05 7.16E-05 8.84E-05 1.21E-04 1.37E-04
1.31E-04
res: 1.65E-04 1.66E-04 1.13E-04 1.11E-04 1.81E-04 1.90E-04 1.19E-04
1.17E-04
res: 8.84E-05 8.39E-05 8.27E-05 9.45E-05 7.46E-05 6.90E-05 3.34E-05
5.19E-05
res: 9.95E-05 1.18E-04 1.98E-04 2.01E-04 1.23E-04 9.77E-05 1.38E-04
1.26E-04
res: 1.13E-04 1.13E-04 1.03E-04 1.07E-04 1.43E-04 3.38E-04 3.21E-04
3.72E-04
ene: -2.92E-01 -2.71E-01 -1.56E-01 -1.48E-01 -9.08E-02 -8.10E-02 -3.50E-02
-2.84E-02
ene: -2.18E-02 -1.90E-02 -4.63E-03 -1.98E-03 2.79E-03 4.55E-03 1.22E-02
1.46E-02
ene: 1.72E-02 1.80E-02 2.84E-02 2.99E-02 3.70E-02 3.89E-02 4.94E-02
5.32E-02
ene: 6.47E-02 6.79E-02 1.04E-01 1.20E-01 1.59E-01 1.99E-01 2.25E-01
2.38E-01
ene: 2.61E-01 2.76E-01 3.14E-01 3.35E-01 3.51E-01 3.70E-01 4.08E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3936
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9211E-01 -2.7054E-01 -1.5569E-01 -1.4807E-01 -9.0821E-02 -8.1034E-02
-3.4985E-02 -2.8411E-02 -2.1795E-02 -1.9024E-02 -4.6252E-03 -1.9830E-03
2.7868E-03 4.5475E-03 1.2203E-02 1.4557E-02 1.7197E-02 1.7962E-02
2.8409E-02 2.9895E-02 3.7043E-02 3.8924E-02 4.9369E-02 5.3191E-02
6.4731E-02 6.7893E-02 1.0379E-01 1.1982E-01 1.5895E-01 1.9880E-01
2.2519E-01 2.3809E-01 2.6135E-01 2.7572E-01 3.1358E-01 3.3510E-01
3.5086E-01 3.7013E-01 4.0812E-01 4.1290E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 1.33E-05 2.62E-05 6.43E-05 7.96E-05 3.22E-05 1.54E-04 1.09E-04
1.10E-04
res: 2.15E-04 1.22E-04 1.65E-04 1.31E-04 8.74E-05 1.30E-04 7.82E-05
9.53E-05
res: 1.36E-04 1.24E-04 1.17E-04 9.90E-05 4.52E-05 3.16E-05 9.57E-05
1.17E-04
res: 1.23E-04 1.74E-04 1.00E-04 1.32E-04 1.21E-04 1.67E-04 1.31E-04
1.51E-04
res: 1.32E-04 9.95E-05 1.13E-04 1.19E-04 9.81E-05 6.97E-05 6.36E-05
3.10E-04
ene: -2.98E-01 -1.95E-01 -1.52E-01 -1.33E-01 -9.85E-02 -7.06E-02 -5.70E-02
-5.59E-02
ene: -3.13E-02 -2.01E-02 -6.64E-03 -4.56E-03 2.13E-03 7.19E-03 1.21E-02
1.55E-02
ene: 1.83E-02 2.01E-02 2.82E-02 3.56E-02 4.18E-02 4.55E-02 4.80E-02
5.53E-02
ene: 6.14E-02 8.26E-02 8.97E-02 1.02E-01 1.26E-01 1.38E-01 1.76E-01
2.02E-01
ene: 2.11E-01 2.43E-01 2.68E-01 3.00E-01 3.13E-01 3.61E-01 3.98E-01
4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3948
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9752E-01 -1.9491E-01 -1.5176E-01 -1.3274E-01 -9.8471E-02 -7.0637E-02
-5.7010E-02 -5.5853E-02 -3.1347E-02 -2.0136E-02 -6.6394E-03 -4.5590E-03
2.1312E-03 7.1881E-03 1.2138E-02 1.5541E-02 1.8284E-02 2.0065E-02
2.8221E-02 3.5579E-02 4.1776E-02 4.5493E-02 4.7993E-02 5.5251E-02
6.1362E-02 8.2579E-02 8.9732E-02 1.0211E-01 1.2593E-01 1.3792E-01
1.7592E-01 2.0174E-01 2.1060E-01 2.4268E-01 2.6757E-01 3.0043E-01
3.1289E-01 3.6087E-01 3.9785E-01 4.6916E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 1.40E-05 2.53E-05 6.56E-05 6.76E-05 4.39E-05 1.47E-04 1.07E-04
1.22E-04
res: 1.53E-04 1.55E-04 1.76E-04 1.63E-04 9.12E-05 9.02E-05 9.29E-05
1.20E-04
res: 1.05E-04 1.32E-04 1.39E-04 6.90E-05 8.47E-05 4.05E-05 9.03E-05
1.15E-04
res: 1.25E-04 1.41E-04 1.79E-04 1.13E-04 1.65E-04 1.58E-04 1.44E-04
1.12E-04
res: 1.19E-04 1.24E-04 1.20E-04 1.07E-04 7.71E-05 1.03E-04 2.96E-04
2.10E-04
ene: -2.92E-01 -2.04E-01 -1.51E-01 -1.40E-01 -9.11E-02 -6.93E-02 -6.45E-02
-5.66E-02
ene: -2.01E-02 -1.78E-02 -6.99E-03 -2.46E-03 -7.57E-04 6.12E-03 7.85E-03
1.29E-02
ene: 1.76E-02 1.83E-02 3.03E-02 3.62E-02 4.05E-02 4.35E-02 4.64E-02
5.65E-02
ene: 6.46E-02 7.54E-02 8.26E-02 1.05E-01 1.15E-01 1.55E-01 1.73E-01
2.17E-01
ene: 2.26E-01 2.48E-01 2.73E-01 2.86E-01 3.40E-01 3.97E-01 4.06E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3960
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9163E-01 -2.0392E-01 -1.5077E-01 -1.3989E-01 -9.1109E-02 -6.9296E-02
-6.4508E-02 -5.6639E-02 -2.0076E-02 -1.7801E-02 -6.9907E-03 -2.4560E-03
-7.5677E-04 6.1233E-03 7.8487E-03 1.2943E-02 1.7636E-02 1.8348E-02
3.0301E-02 3.6210E-02 4.0480E-02 4.3493E-02 4.6393E-02 5.6526E-02
6.4614E-02 7.5398E-02 8.2573E-02 1.0540E-01 1.1529E-01 1.5536E-01
1.7255E-01 2.1677E-01 2.2612E-01 2.4795E-01 2.7259E-01 2.8595E-01
3.3958E-01 3.9690E-01 4.0597E-01 4.1766E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 1.55E-05 2.25E-05 6.68E-05 6.59E-05 1.18E-04 9.10E-05 7.49E-05
1.40E-04
res: 1.44E-04 1.35E-04 1.46E-04 1.30E-04 1.69E-04 1.27E-04 9.84E-05
1.17E-04
res: 1.38E-04 1.10E-04 1.12E-04 8.28E-05 6.23E-05 8.48E-05 7.05E-05
7.82E-05
res: 1.02E-04 1.27E-04 1.72E-04 1.85E-04 1.24E-04 1.54E-04 1.48E-04
1.27E-04
res: 1.16E-04 9.98E-05 1.37E-04 8.52E-05 1.11E-04 1.47E-04 6.81E-04
6.90E-04
ene: -2.80E-01 -2.22E-01 -1.49E-01 -1.42E-01 -8.35E-02 -7.48E-02 -7.07E-02
-4.62E-02
ene: -2.10E-02 -1.16E-02 -7.23E-03 -4.90E-03 -3.26E-03 2.61E-03 6.34E-03
9.10E-03
ene: 1.57E-02 1.77E-02 2.98E-02 3.18E-02 4.13E-02 4.27E-02 4.59E-02
5.51E-02
ene: 6.61E-02 7.21E-02 7.94E-02 1.01E-01 1.31E-01 1.64E-01 1.78E-01
2.09E-01
ene: 2.34E-01 2.60E-01 2.88E-01 3.24E-01 3.53E-01 3.79E-01 4.18E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3972
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8012E-01 -2.2184E-01 -1.4889E-01 -1.4242E-01 -8.3537E-02 -7.4795E-02
-7.0708E-02 -4.6219E-02 -2.0978E-02 -1.1647E-02 -7.2275E-03 -4.8953E-03
-3.2600E-03 2.6103E-03 6.3398E-03 9.1008E-03 1.5672E-02 1.7748E-02
2.9814E-02 3.1832E-02 4.1346E-02 4.2725E-02 4.5893E-02 5.5051E-02
6.6088E-02 7.2107E-02 7.9440E-02 1.0126E-01 1.3145E-01 1.6373E-01
1.7796E-01 2.0925E-01 2.3413E-01 2.5982E-01 2.8818E-01 3.2418E-01
3.5309E-01 3.7887E-01 4.1821E-01 4.2083E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 1.76E-05 1.99E-05 6.69E-05 6.68E-05 1.17E-04 1.04E-04 6.69E-05
1.53E-04
res: 1.41E-04 1.09E-04 1.16E-04 1.32E-04 1.27E-04 1.41E-04 9.29E-05
1.22E-04
res: 1.56E-04 1.45E-04 8.96E-05 1.08E-04 6.81E-05 7.31E-05 6.66E-05
5.12E-05
res: 1.20E-04 1.53E-04 1.62E-04 1.75E-04 1.25E-04 1.46E-04 1.33E-04
1.22E-04
res: 1.32E-04 1.12E-04 1.02E-04 1.04E-04 2.88E-04 2.12E-04 3.81E-04
1.87E-03
ene: -2.64E-01 -2.43E-01 -1.46E-01 -1.43E-01 -8.44E-02 -8.19E-02 -5.63E-02
-3.77E-02
ene: -3.24E-02 -2.54E-02 -6.91E-03 -5.91E-03 1.41E-03 5.34E-03 7.23E-03
1.00E-02
ene: 1.38E-02 1.48E-02 2.76E-02 2.80E-02 4.11E-02 4.18E-02 4.93E-02
5.24E-02
ene: 6.88E-02 7.23E-02 8.14E-02 8.97E-02 1.59E-01 1.71E-01 1.82E-01
1.97E-01
ene: 2.34E-01 2.56E-01 3.23E-01 3.47E-01 3.65E-01 3.79E-01 3.94E-01
4.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3984
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6363E-01 -2.4337E-01 -1.4569E-01 -1.4317E-01 -8.4395E-02 -8.1913E-02
-5.6322E-02 -3.7744E-02 -3.2418E-02 -2.5400E-02 -6.9066E-03 -5.9059E-03
1.4135E-03 5.3449E-03 7.2325E-03 1.0021E-02 1.3771E-02 1.4752E-02
2.7618E-02 2.7975E-02 4.1119E-02 4.1825E-02 4.9255E-02 5.2379E-02
6.8781E-02 7.2328E-02 8.1361E-02 8.9728E-02 1.5858E-01 1.7122E-01
1.8219E-01 1.9724E-01 2.3375E-01 2.5610E-01 3.2304E-01 3.4740E-01
3.6459E-01 3.7867E-01 3.9386E-01 4.3709E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 1.32E-05 2.43E-05 4.22E-05 7.27E-05 1.57E-04 1.41E-04 6.97E-05
1.03E-04
res: 1.10E-04 1.05E-04 1.61E-04 1.23E-04 8.47E-05 9.16E-05 9.25E-05
9.94E-05
res: 1.08E-04 1.56E-04 4.90E-05 8.00E-05 3.72E-05 8.67E-05 1.22E-04
1.15E-04
res: 1.93E-04 1.94E-04 1.53E-04 1.22E-04 1.60E-04 1.42E-04 1.25E-04
1.57E-04
res: 1.11E-04 1.02E-04 1.14E-04 9.82E-05 1.00E-04 7.78E-05 7.64E-05
4.15E-04
ene: -2.54E-01 -2.01E-01 -1.64E-01 -1.36E-01 -7.91E-02 -7.55E-02 -7.11E-02
-4.62E-02
ene: -3.58E-02 -2.72E-02 -1.70E-02 -7.98E-03 3.88E-03 6.44E-03 1.61E-02
1.86E-02
ene: 2.80E-02 3.21E-02 3.59E-02 3.92E-02 4.55E-02 4.71E-02 5.14E-02
5.37E-02
ene: 5.91E-02 6.09E-02 8.59E-02 9.09E-02 1.00E-01 1.14E-01 1.84E-01
2.08E-01
ene: 2.13E-01 2.26E-01 2.43E-01 2.58E-01 2.70E-01 3.02E-01 4.30E-01
4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3996
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5400E-01 -2.0059E-01 -1.6367E-01 -1.3612E-01 -7.9141E-02 -7.5494E-02
-7.1067E-02 -4.6173E-02 -3.5847E-02 -2.7229E-02 -1.6986E-02 -7.9758E-03
3.8773E-03 6.4364E-03 1.6071E-02 1.8589E-02 2.8040E-02 3.2095E-02
3.5873E-02 3.9224E-02 4.5528E-02 4.7057E-02 5.1374E-02 5.3680E-02
5.9145E-02 6.0883E-02 8.5944E-02 9.0874E-02 1.0004E-01 1.1392E-01
1.8387E-01 2.0813E-01 2.1275E-01 2.2591E-01 2.4329E-01 2.5791E-01
2.7000E-01 3.0214E-01 4.3022E-01 4.7487E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 1.50E-05 2.70E-05 4.13E-05 6.70E-05 1.30E-04 1.35E-04 9.73E-05
1.09E-04
res: 1.13E-04 1.24E-04 1.47E-04 1.34E-04 8.53E-05 9.90E-05 8.37E-05
1.14E-04
res: 1.03E-04 8.07E-05 1.45E-04 5.10E-05 4.99E-05 6.43E-05 8.69E-05
1.22E-04
res: 1.24E-04 1.71E-04 1.46E-04 1.86E-04 1.18E-04 1.35E-04 1.24E-04
1.29E-04
res: 1.57E-04 1.44E-04 1.04E-04 9.35E-05 7.95E-05 7.84E-05 3.41E-04
1.86E-03
ene: -2.49E-01 -1.96E-01 -1.72E-01 -1.42E-01 -8.30E-02 -7.17E-02 -6.59E-02
-5.35E-02
ene: -2.86E-02 -2.47E-02 -1.64E-02 -9.61E-03 1.02E-03 4.74E-03 9.50E-03
1.20E-02
ene: 2.56E-02 3.02E-02 3.37E-02 4.26E-02 4.66E-02 4.88E-02 5.18E-02
5.51E-02
ene: 5.65E-02 6.35E-02 7.30E-02 8.27E-02 1.16E-01 1.31E-01 1.70E-01
1.93E-01
ene: 2.17E-01 2.27E-01 2.53E-01 2.91E-01 2.96E-01 3.44E-01 4.33E-01
4.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4008
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4859E-01 -1.9614E-01 -1.7176E-01 -1.4231E-01 -8.2976E-02 -7.1678E-02
-6.5880E-02 -5.3528E-02 -2.8601E-02 -2.4662E-02 -1.6426E-02 -9.6137E-03
1.0194E-03 4.7445E-03 9.4996E-03 1.1956E-02 2.5644E-02 3.0174E-02
3.3664E-02 4.2556E-02 4.6609E-02 4.8784E-02 5.1764E-02 5.5138E-02
5.6523E-02 6.3506E-02 7.2991E-02 8.2685E-02 1.1585E-01 1.3126E-01
1.7014E-01 1.9316E-01 2.1744E-01 2.2748E-01 2.5327E-01 2.9118E-01
2.9608E-01 3.4377E-01 4.3318E-01 4.4898E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 1.81E-05 3.38E-05 3.52E-05 5.84E-05 1.00E-04 1.15E-04 1.29E-04
1.12E-04
res: 1.38E-04 1.46E-04 1.40E-04 1.14E-04 6.74E-05 1.25E-04 8.96E-05
1.20E-04
res: 1.01E-04 8.78E-05 1.96E-04 5.40E-05 7.75E-05 6.15E-05 1.03E-04
1.12E-04
res: 9.00E-05 1.64E-04 1.73E-04 1.92E-04 1.08E-04 1.30E-04 1.22E-04
1.26E-04
res: 1.53E-04 1.84E-04 9.24E-05 1.11E-04 8.66E-05 5.39E-04 1.34E-04
4.44E-04
ene: -2.38E-01 -1.88E-01 -1.87E-01 -1.52E-01 -8.38E-02 -7.01E-02 -6.06E-02
-5.75E-02
ene: -2.63E-02 -1.79E-02 -1.50E-02 -1.07E-02 -2.88E-03 1.57E-03 5.02E-03
7.57E-03
ene: 2.09E-02 2.50E-02 2.93E-02 4.01E-02 4.62E-02 4.92E-02 5.06E-02
5.47E-02
ene: 5.92E-02 6.54E-02 6.85E-02 7.49E-02 1.35E-01 1.43E-01 1.58E-01
1.78E-01
ene: 2.23E-01 2.51E-01 2.85E-01 3.29E-01 3.41E-01 3.89E-01 3.95E-01
4.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4020
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3810E-01 -1.8782E-01 -1.8689E-01 -1.5189E-01 -8.3804E-02 -7.0114E-02
-6.0636E-02 -5.7488E-02 -2.6283E-02 -1.7887E-02 -1.4960E-02 -1.0720E-02
-2.8811E-03 1.5734E-03 5.0245E-03 7.5675E-03 2.0909E-02 2.5032E-02
2.9257E-02 4.0110E-02 4.6165E-02 4.9223E-02 5.0631E-02 5.4730E-02
5.9168E-02 6.5355E-02 6.8463E-02 7.4897E-02 1.3517E-01 1.4268E-01
1.5828E-01 1.7753E-01 2.2287E-01 2.5125E-01 2.8542E-01 3.2913E-01
3.4061E-01 3.8908E-01 3.9466E-01 4.2783E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 2.29E-05 2.98E-05 4.18E-05 4.98E-05 9.48E-05 1.04E-04 1.25E-04
1.26E-04
res: 1.38E-04 1.37E-04 1.15E-04 1.17E-04 7.86E-05 1.06E-04 1.18E-04
9.73E-05
res: 1.38E-04 1.68E-04 1.30E-04 1.69E-04 5.75E-05 1.18E-04 8.78E-05
7.73E-05
res: 1.10E-04 1.42E-04 1.65E-04 1.73E-04 1.18E-04 1.17E-04 1.23E-04
1.27E-04
res: 1.49E-04 1.29E-04 1.80E-04 2.14E-04 9.87E-05 9.66E-05 2.41E-04
1.07E-03
ene: -2.23E-01 -2.05E-01 -1.76E-01 -1.64E-01 -8.05E-02 -7.47E-02 -5.77E-02
-5.64E-02
ene: -2.34E-02 -1.90E-02 -1.09E-02 -1.08E-02 -2.71E-03 1.69E-04 2.10E-03
5.31E-03
ene: 1.86E-02 2.13E-02 2.49E-02 3.08E-02 4.68E-02 4.78E-02 5.25E-02
5.43E-02
ene: 6.19E-02 6.44E-02 6.97E-02 7.11E-02 1.46E-01 1.47E-01 1.54E-01
1.64E-01
ene: 2.51E-01 2.90E-01 2.96E-01 3.38E-01 3.66E-01 3.90E-01 4.09E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4032
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2326E-01 -2.0544E-01 -1.7638E-01 -1.6375E-01 -8.0513E-02 -7.4707E-02
-5.7742E-02 -5.6433E-02 -2.3413E-02 -1.9046E-02 -1.0893E-02 -1.0758E-02
-2.7148E-03 1.6919E-04 2.0968E-03 5.3131E-03 1.8647E-02 2.1289E-02
2.4880E-02 3.0760E-02 4.6802E-02 4.7833E-02 5.2509E-02 5.4306E-02
6.1936E-02 6.4380E-02 6.9677E-02 7.1085E-02 1.4593E-01 1.4700E-01
1.5413E-01 1.6395E-01 2.5107E-01 2.8961E-01 2.9583E-01 3.3819E-01
3.6619E-01 3.8972E-01 4.0858E-01 4.1849E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 1.56E-05 2.05E-05 6.21E-05 5.54E-05 9.09E-05 1.34E-04 1.68E-04
1.56E-04
res: 1.73E-04 1.59E-04 2.13E-04 1.01E-04 7.51E-05 1.18E-04 5.80E-05
6.10E-05
res: 4.63E-05 7.70E-05 7.49E-05 3.86E-05 9.27E-05 7.62E-05 1.40E-05
1.18E-04
res: 1.50E-04 1.26E-04 1.26E-04 1.22E-04 1.30E-04 1.43E-04 1.08E-04
8.43E-05
res: 1.11E-04 1.51E-04 8.93E-05 1.94E-04 1.83E-04 6.36E-04 7.76E-04
5.23E-03
ene: -3.38E-01 -2.47E-01 -1.62E-01 -1.39E-01 -1.03E-01 -6.49E-02 -4.37E-02
-2.29E-02
ene: -1.92E-02 -1.75E-02 -1.21E-02 -5.14E-03 -3.28E-04 4.81E-03 1.24E-02
1.71E-02
ene: 2.27E-02 2.83E-02 3.17E-02 3.41E-02 4.10E-02 4.56E-02 4.71E-02
5.38E-02
ene: 7.13E-02 8.08E-02 9.07E-02 1.08E-01 1.59E-01 2.01E-01 2.14E-01
2.68E-01
ene: 2.92E-01 2.98E-01 3.18E-01 3.28E-01 3.77E-01 3.90E-01 3.99E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4044
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3782E-01 -2.4688E-01 -1.6160E-01 -1.3906E-01 -1.0273E-01 -6.4932E-02
-4.3737E-02 -2.2883E-02 -1.9209E-02 -1.7528E-02 -1.2056E-02 -5.1432E-03
-3.2782E-04 4.8058E-03 1.2419E-02 1.7099E-02 2.2671E-02 2.8275E-02
3.1732E-02 3.4104E-02 4.0992E-02 4.5613E-02 4.7086E-02 5.3767E-02
7.1281E-02 8.0804E-02 9.0713E-02 1.0777E-01 1.5873E-01 2.0113E-01
2.1369E-01 2.6801E-01 2.9243E-01 2.9807E-01 3.1796E-01 3.2832E-01
3.7689E-01 3.9019E-01 3.9950E-01 4.1833E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 1.56E-05 1.80E-05 4.40E-05 7.81E-05 6.90E-05 1.69E-04 1.61E-04
1.38E-04
res: 1.65E-04 1.96E-04 1.63E-04 1.16E-04 1.23E-04 1.18E-04 6.06E-05
8.98E-05
res: 7.26E-05 1.00E-04 5.94E-05 9.31E-05 8.93E-05 6.53E-05 4.38E-05
9.57E-05
res: 1.10E-04 1.29E-04 1.46E-04 1.37E-04 1.23E-04 1.21E-04 1.27E-04
1.08E-04
res: 1.15E-04 1.49E-04 9.36E-05 2.13E-04 1.92E-04 1.38E-04 2.36E-04
3.21E-03
ene: -3.32E-01 -2.49E-01 -1.84E-01 -1.41E-01 -9.61E-02 -5.62E-02 -4.76E-02
-2.15E-02
ene: -1.82E-02 -1.21E-02 -9.19E-03 -3.34E-03 -1.38E-03 4.36E-03 1.30E-02
1.79E-02
ene: 2.20E-02 2.82E-02 3.09E-02 3.44E-02 4.03E-02 4.51E-02 4.84E-02
5.23E-02
ene: 6.66E-02 7.89E-02 9.75E-02 1.17E-01 1.62E-01 2.12E-01 2.30E-01
2.62E-01
ene: 2.88E-01 2.94E-01 3.13E-01 3.23E-01 3.57E-01 3.77E-01 3.90E-01
4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4056
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3162E-01 -2.4930E-01 -1.8379E-01 -1.4061E-01 -9.6083E-02 -5.6163E-02
-4.7630E-02 -2.1533E-02 -1.8154E-02 -1.2112E-02 -9.1906E-03 -3.3377E-03
-1.3769E-03 4.3607E-03 1.3022E-02 1.7878E-02 2.1979E-02 2.8184E-02
3.0891E-02 3.4358E-02 4.0267E-02 4.5126E-02 4.8356E-02 5.2312E-02
6.6616E-02 7.8882E-02 9.7505E-02 1.1742E-01 1.6178E-01 2.1192E-01
2.3027E-01 2.6171E-01 2.8819E-01 2.9438E-01 3.1290E-01 3.2345E-01
3.5664E-01 3.7667E-01 3.9002E-01 4.1989E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 1.58E-05 1.49E-05 4.15E-05 6.57E-05 8.65E-05 1.38E-04 1.72E-04
1.35E-04
res: 1.70E-04 1.69E-04 1.25E-04 1.27E-04 1.67E-04 9.73E-05 7.79E-05
1.06E-04
res: 8.86E-05 9.48E-05 8.86E-05 9.72E-05 7.54E-05 6.22E-05 5.54E-05
8.41E-05
res: 8.74E-05 1.23E-04 1.34E-04 1.46E-04 1.19E-04 1.22E-04 9.16E-05
1.18E-04
res: 1.39E-04 1.24E-04 1.19E-04 1.34E-04 1.30E-04 2.03E-04 5.97E-04
1.04E-03
ene: -3.20E-01 -2.61E-01 -1.94E-01 -1.54E-01 -9.21E-02 -5.93E-02 -3.60E-02
-1.94E-02
ene: -1.49E-02 -8.90E-03 -7.40E-03 -3.15E-03 -2.81E-04 8.55E-03 1.25E-02
1.77E-02
ene: 2.26E-02 2.83E-02 2.87E-02 3.58E-02 3.75E-02 4.61E-02 4.83E-02
5.13E-02
ene: 6.26E-02 6.82E-02 1.17E-01 1.34E-01 1.82E-01 2.01E-01 2.53E-01
2.59E-01
ene: 2.83E-01 2.95E-01 3.02E-01 3.11E-01 3.37E-01 3.60E-01 3.82E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4068
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1951E-01 -2.6085E-01 -1.9352E-01 -1.5428E-01 -9.2059E-02 -5.9350E-02
-3.6006E-02 -1.9444E-02 -1.4940E-02 -8.8992E-03 -7.4029E-03 -3.1536E-03
-2.8107E-04 8.5465E-03 1.2468E-02 1.7746E-02 2.2609E-02 2.8335E-02
2.8737E-02 3.5769E-02 3.7486E-02 4.6137E-02 4.8303E-02 5.1259E-02
6.2595E-02 6.8214E-02 1.1733E-01 1.3449E-01 1.8152E-01 2.0131E-01
2.5286E-01 2.5863E-01 2.8313E-01 2.9490E-01 3.0181E-01 3.1066E-01
3.3703E-01 3.5951E-01 3.8167E-01 4.0212E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 1.60E-05 1.54E-05 4.57E-05 5.35E-05 1.07E-04 1.26E-04 1.51E-04
1.57E-04
res: 1.33E-04 1.21E-04 1.52E-04 1.71E-04 9.22E-05 7.98E-05 8.88E-05
1.04E-04
res: 1.07E-04 7.91E-05 1.13E-04 1.09E-04 7.89E-05 6.24E-05 5.51E-05
6.88E-05
res: 1.01E-04 1.22E-04 1.21E-04 1.51E-04 1.44E-04 9.69E-05 9.98E-05
1.07E-04
res: 1.03E-04 1.15E-04 1.76E-04 1.46E-04 1.17E-04 1.29E-04 3.11E-04
1.04E-03
ene: -3.02E-01 -2.81E-01 -1.87E-01 -1.72E-01 -8.38E-02 -7.22E-02 -2.10E-02
-1.60E-02
ene: -1.35E-02 -1.32E-02 -7.11E-03 -4.46E-03 4.95E-03 9.86E-03 1.38E-02
1.61E-02
ene: 2.49E-02 2.70E-02 3.00E-02 3.33E-02 3.89E-02 4.37E-02 4.84E-02
5.08E-02
ene: 5.96E-02 6.08E-02 1.51E-01 1.56E-01 1.79E-01 1.87E-01 2.51E-01
2.61E-01
ene: 2.83E-01 2.89E-01 3.01E-01 3.05E-01 3.33E-01 3.49E-01 3.77E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4080
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0216E-01 -2.8120E-01 -1.8702E-01 -1.7196E-01 -8.3807E-02 -7.2237E-02
-2.0961E-02 -1.6013E-02 -1.3489E-02 -1.3219E-02 -7.1127E-03 -4.4602E-03
4.9550E-03 9.8607E-03 1.3804E-02 1.6098E-02 2.4860E-02 2.7023E-02
2.9963E-02 3.3346E-02 3.8873E-02 4.3669E-02 4.8420E-02 5.0827E-02
5.9643E-02 6.0764E-02 1.5117E-01 1.5584E-01 1.7906E-01 1.8671E-01
2.5054E-01 2.6091E-01 2.8321E-01 2.8868E-01 3.0128E-01 3.0489E-01
3.3299E-01 3.4891E-01 3.7693E-01 4.0560E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 1.51E-05 1.98E-05 6.64E-05 7.34E-05 8.47E-05 1.30E-04 1.70E-04
1.43E-04
res: 1.80E-04 1.91E-04 1.42E-04 1.51E-04 1.13E-04 6.09E-05 1.24E-04
1.17E-04
res: 7.72E-05 9.18E-05 6.23E-05 7.35E-05 5.78E-05 3.48E-05 3.99E-05
1.98E-04
res: 1.41E-04 1.75E-04 1.30E-04 1.35E-04 1.41E-04 1.19E-04 1.09E-04
1.05E-04
res: 1.80E-04 8.62E-05 1.17E-04 1.29E-04 8.21E-05 1.69E-04 3.38E-04
4.69E-03
ene: -3.22E-01 -2.34E-01 -1.51E-01 -1.34E-01 -9.81E-02 -5.60E-02 -4.85E-02
-3.56E-02
ene: -2.91E-02 -2.38E-02 -1.52E-02 -5.31E-03 2.72E-03 6.03E-03 1.15E-02
1.42E-02
ene: 2.10E-02 2.20E-02 2.48E-02 3.47E-02 4.19E-02 4.62E-02 4.93E-02
5.22E-02
ene: 7.73E-02 8.04E-02 8.63E-02 9.62E-02 1.50E-01 1.70E-01 2.07E-01
2.18E-01
ene: 2.54E-01 2.89E-01 3.08E-01 3.25E-01 3.64E-01 3.75E-01 3.94E-01
4.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4092
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2248E-01 -2.3395E-01 -1.5076E-01 -1.3389E-01 -9.8110E-02 -5.5973E-02
-4.8534E-02 -3.5577E-02 -2.9055E-02 -2.3824E-02 -1.5167E-02 -5.3117E-03
2.7241E-03 6.0349E-03 1.1543E-02 1.4210E-02 2.1016E-02 2.2012E-02
2.4811E-02 3.4677E-02 4.1918E-02 4.6220E-02 4.9310E-02 5.2215E-02
7.7266E-02 8.0447E-02 8.6252E-02 9.6180E-02 1.5049E-01 1.7023E-01
2.0746E-01 2.1765E-01 2.5358E-01 2.8880E-01 3.0831E-01 3.2464E-01
3.6355E-01 3.7511E-01 3.9438E-01 4.3502E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 1.52E-05 1.86E-05 4.48E-05 8.16E-05 7.32E-05 1.60E-04 1.46E-04
1.52E-04
res: 1.58E-04 1.95E-04 1.39E-04 1.39E-04 1.08E-04 8.76E-05 1.02E-04
1.38E-04
res: 8.64E-05 6.85E-05 8.11E-05 7.33E-05 7.76E-05 5.96E-05 4.20E-05
1.68E-04
res: 1.22E-04 1.71E-04 1.60E-04 1.46E-04 1.34E-04 1.42E-04 1.36E-04
1.10E-04
res: 1.31E-04 1.24E-04 1.04E-04 2.34E-04 1.58E-04 1.71E-04 7.50E-04
4.68E-03
ene: -3.16E-01 -2.37E-01 -1.72E-01 -1.35E-01 -8.69E-02 -5.81E-02 -5.07E-02
-3.81E-02
ene: -2.17E-02 -1.69E-02 -1.16E-02 -4.33E-03 1.39E-03 3.70E-03 8.51E-03
1.50E-02
ene: 2.07E-02 2.25E-02 2.85E-02 3.45E-02 4.22E-02 4.42E-02 4.79E-02
5.31E-02
ene: 6.94E-02 8.69E-02 8.91E-02 1.01E-01 1.58E-01 1.64E-01 1.99E-01
2.38E-01
ene: 2.56E-01 2.78E-01 3.24E-01 3.44E-01 3.49E-01 3.80E-01 4.02E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4104
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1642E-01 -2.3652E-01 -1.7153E-01 -1.3542E-01 -8.6947E-02 -5.8132E-02
-5.0744E-02 -3.8106E-02 -2.1663E-02 -1.6867E-02 -1.1600E-02 -4.3260E-03
1.3853E-03 3.7001E-03 8.5120E-03 1.4984E-02 2.0711E-02 2.2506E-02
2.8546E-02 3.4469E-02 4.2186E-02 4.4207E-02 4.7906E-02 5.3116E-02
6.9423E-02 8.6949E-02 8.9077E-02 1.0088E-01 1.5779E-01 1.6427E-01
1.9863E-01 2.3840E-01 2.5583E-01 2.7800E-01 3.2359E-01 3.4376E-01
3.4906E-01 3.7962E-01 4.0160E-01 4.2186E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 1.55E-05 1.69E-05 4.29E-05 7.16E-05 9.40E-05 1.35E-04 1.47E-04
1.46E-04
res: 1.42E-04 1.78E-04 1.26E-04 1.67E-04 9.95E-05 1.32E-04 1.02E-04
1.23E-04
res: 9.97E-05 8.29E-05 7.85E-05 8.73E-05 8.11E-05 1.04E-04 3.73E-05
1.04E-04
res: 1.21E-04 1.56E-04 1.86E-04 1.45E-04 1.73E-04 1.60E-04 1.14E-04
1.14E-04
res: 1.07E-04 1.61E-04 1.42E-04 2.26E-04 1.18E-04 3.41E-04 9.28E-04
6.24E-04
ene: -3.05E-01 -2.48E-01 -1.81E-01 -1.47E-01 -8.27E-02 -6.18E-02 -4.39E-02
-3.61E-02
ene: -1.98E-02 -1.36E-02 -6.77E-03 -3.03E-03 -1.77E-03 3.88E-03 1.14E-02
1.46E-02
ene: 2.01E-02 2.43E-02 2.93E-02 3.41E-02 3.88E-02 4.26E-02 4.75E-02
5.42E-02
ene: 6.46E-02 7.90E-02 9.83E-02 1.23E-01 1.43E-01 1.86E-01 2.01E-01
2.28E-01
ene: 2.68E-01 2.89E-01 3.15E-01 3.34E-01 3.57E-01 3.84E-01 3.89E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4116
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0458E-01 -2.4778E-01 -1.8083E-01 -1.4651E-01 -8.2674E-02 -6.1763E-02
-4.3867E-02 -3.6120E-02 -1.9845E-02 -1.3609E-02 -6.7695E-03 -3.0310E-03
-1.7725E-03 3.8844E-03 1.1443E-02 1.4593E-02 2.0061E-02 2.4325E-02
2.9305E-02 3.4126E-02 3.8818E-02 4.2563E-02 4.7535E-02 5.4191E-02
6.4650E-02 7.8959E-02 9.8330E-02 1.2329E-01 1.4331E-01 1.8635E-01
2.0065E-01 2.2821E-01 2.6830E-01 2.8868E-01 3.1481E-01 3.3409E-01
3.5747E-01 3.8417E-01 3.8930E-01 4.0428E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 1.63E-05 1.67E-05 4.89E-05 5.81E-05 1.13E-04 1.30E-04 1.39E-04
1.23E-04
res: 1.65E-04 1.57E-04 1.26E-04 1.14E-04 1.42E-04 1.46E-04 1.08E-04
1.15E-04
res: 1.04E-04 9.26E-05 1.06E-04 8.91E-05 8.46E-05 8.73E-05 3.17E-05
4.92E-05
res: 1.41E-04 1.51E-04 1.94E-04 1.99E-04 1.30E-04 1.31E-04 1.32E-04
1.19E-04
res: 1.06E-04 1.31E-04 1.14E-04 1.06E-04 3.25E-04 6.04E-04 3.88E-04
4.55E-04
ene: -2.88E-01 -2.67E-01 -1.75E-01 -1.62E-01 -7.76E-02 -7.00E-02 -3.37E-02
-3.13E-02
ene: -2.22E-02 -1.83E-02 -5.34E-03 -4.95E-03 2.07E-03 6.01E-03 1.44E-02
1.59E-02
ene: 2.05E-02 2.43E-02 2.86E-02 3.24E-02 3.73E-02 3.85E-02 4.99E-02
5.25E-02
ene: 6.55E-02 7.05E-02 1.11E-01 1.27E-01 1.59E-01 1.90E-01 2.08E-01
2.21E-01
ene: 2.68E-01 2.84E-01 3.09E-01 3.37E-01 3.57E-01 3.67E-01 4.08E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4128
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8768E-01 -2.6736E-01 -1.7515E-01 -1.6171E-01 -7.7619E-02 -6.9951E-02
-3.3650E-02 -3.1320E-02 -2.2156E-02 -1.8269E-02 -5.3370E-03 -4.9470E-03
2.0722E-03 6.0103E-03 1.4368E-02 1.5864E-02 2.0479E-02 2.4292E-02
2.8557E-02 3.2389E-02 3.7251E-02 3.8467E-02 4.9887E-02 5.2535E-02
6.5458E-02 7.0526E-02 1.1138E-01 1.2675E-01 1.5852E-01 1.8962E-01
2.0778E-01 2.2079E-01 2.6774E-01 2.8397E-01 3.0851E-01 3.3722E-01
3.5662E-01 3.6703E-01 4.0771E-01 4.1298E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 1.36E-05 2.38E-05 6.69E-05 7.91E-05 4.54E-05 1.53E-04 1.25E-04
1.10E-04
res: 1.14E-04 1.90E-04 1.62E-04 1.44E-04 1.19E-04 1.03E-04 8.68E-05
1.33E-04
res: 1.02E-04 1.05E-04 9.63E-05 7.37E-05 9.66E-05 6.91E-05 7.97E-05
9.48E-05
res: 1.55E-04 2.02E-04 1.06E-04 1.38E-04 1.88E-04 9.33E-05 1.36E-04
1.60E-04
res: 1.12E-04 1.48E-04 8.99E-05 1.07E-04 1.18E-04 9.32E-05 1.53E-04
2.51E-04
ene: -2.92E-01 -2.09E-01 -1.48E-01 -1.34E-01 -9.38E-02 -7.36E-02 -6.03E-02
-4.73E-02
ene: -2.45E-02 -2.36E-02 -1.19E-02 -2.95E-03 2.75E-03 4.31E-03 1.15E-02
1.52E-02
ene: 1.84E-02 2.25E-02 2.45E-02 3.88E-02 4.01E-02 4.54E-02 4.99E-02
5.23E-02
ene: 6.97E-02 7.56E-02 8.87E-02 9.80E-02 1.19E-01 1.41E-01 1.97E-01
2.04E-01
ene: 2.28E-01 2.41E-01 2.65E-01 2.81E-01 3.39E-01 3.50E-01 3.89E-01
4.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4140
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9248E-01 -2.0910E-01 -1.4755E-01 -1.3373E-01 -9.3788E-02 -7.3564E-02
-6.0337E-02 -4.7284E-02 -2.4526E-02 -2.3560E-02 -1.1919E-02 -2.9474E-03
2.7463E-03 4.3103E-03 1.1535E-02 1.5233E-02 1.8395E-02 2.2474E-02
2.4456E-02 3.8849E-02 4.0128E-02 4.5433E-02 4.9936E-02 5.2336E-02
6.9740E-02 7.5642E-02 8.8659E-02 9.8000E-02 1.1861E-01 1.4121E-01
1.9741E-01 2.0368E-01 2.2812E-01 2.4092E-01 2.6478E-01 2.8130E-01
3.3944E-01 3.5035E-01 3.8911E-01 4.5198E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 1.44E-05 2.38E-05 6.08E-05 6.90E-05 1.00E-04 1.06E-04 1.28E-04
1.19E-04
res: 1.35E-04 1.51E-04 1.69E-04 1.51E-04 7.96E-05 1.07E-04 1.08E-04
1.38E-04
res: 9.40E-05 1.31E-04 1.03E-04 1.12E-04 5.80E-05 8.52E-05 7.76E-05
9.97E-05
res: 1.31E-04 1.70E-04 1.76E-04 1.12E-04 1.93E-04 1.23E-04 1.18E-04
1.29E-04
res: 1.37E-04 1.57E-04 9.95E-05 1.06E-04 7.93E-05 1.82E-04 8.19E-04
5.74E-04
ene: -2.87E-01 -2.12E-01 -1.54E-01 -1.42E-01 -8.81E-02 -7.32E-02 -6.17E-02
-5.04E-02
ene: -2.38E-02 -1.74E-02 -1.06E-02 -8.72E-04 -2.39E-04 3.93E-03 8.23E-03
1.49E-02
ene: 1.75E-02 2.24E-02 2.69E-02 3.83E-02 4.22E-02 4.35E-02 4.70E-02
5.29E-02
ene: 6.68E-02 7.67E-02 8.26E-02 1.05E-01 1.19E-01 1.53E-01 1.85E-01
2.02E-01
ene: 2.23E-01 2.63E-01 2.92E-01 3.07E-01 3.17E-01 3.61E-01 4.03E-01
4.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4152
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8670E-01 -2.1195E-01 -1.5358E-01 -1.4201E-01 -8.8129E-02 -7.3204E-02
-6.1654E-02 -5.0361E-02 -2.3758E-02 -1.7390E-02 -1.0597E-02 -8.7247E-04
-2.3876E-04 3.9309E-03 8.2307E-03 1.4913E-02 1.7516E-02 2.2428E-02
2.6896E-02 3.8304E-02 4.2156E-02 4.3470E-02 4.7009E-02 5.2890E-02
6.6782E-02 7.6716E-02 8.2588E-02 1.0549E-01 1.1864E-01 1.5318E-01
1.8537E-01 2.0222E-01 2.2317E-01 2.6275E-01 2.9235E-01 3.0700E-01
3.1732E-01 3.6063E-01 4.0269E-01 4.3862E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 1.60E-05 2.25E-05 5.11E-05 6.82E-05 1.13E-04 9.56E-05 1.30E-04
1.16E-04
res: 1.54E-04 1.32E-04 1.21E-04 1.10E-04 1.49E-04 1.02E-04 1.24E-04
1.53E-04
res: 1.14E-04 9.79E-05 1.27E-04 1.31E-04 6.15E-05 7.30E-05 6.86E-05
7.65E-05
res: 9.47E-05 1.75E-04 1.68E-04 2.04E-04 1.38E-04 1.40E-04 1.33E-04
1.14E-04
res: 1.14E-04 1.11E-04 1.35E-04 9.60E-05 9.42E-05 5.70E-05 1.18E-04
1.40E-04
ene: -2.75E-01 -2.23E-01 -1.60E-01 -1.44E-01 -9.10E-02 -7.78E-02 -5.32E-02
-4.83E-02
ene: -2.82E-02 -1.39E-02 -6.58E-03 -3.17E-03 -1.64E-03 6.62E-04 1.10E-02
1.36E-02
ene: 1.68E-02 2.18E-02 2.70E-02 3.49E-02 4.14E-02 4.24E-02 4.72E-02
5.26E-02
ene: 6.27E-02 7.43E-02 8.53E-02 1.06E-01 1.32E-01 1.55E-01 1.85E-01
2.11E-01
ene: 2.28E-01 2.77E-01 3.00E-01 3.32E-01 3.42E-01 3.71E-01 3.89E-01
3.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4164
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7546E-01 -2.2259E-01 -1.6024E-01 -1.4436E-01 -9.1043E-02 -7.7758E-02
-5.3153E-02 -4.8263E-02 -2.8224E-02 -1.3909E-02 -6.5783E-03 -3.1660E-03
-1.6396E-03 6.6229E-04 1.0976E-02 1.3625E-02 1.6782E-02 2.1846E-02
2.6992E-02 3.4918E-02 4.1354E-02 4.2367E-02 4.7198E-02 5.2639E-02
6.2734E-02 7.4256E-02 8.5344E-02 1.0625E-01 1.3186E-01 1.5470E-01
1.8502E-01 2.1103E-01 2.2819E-01 2.7728E-01 3.0028E-01 3.3186E-01
3.4152E-01 3.7099E-01 3.8868E-01 3.9144E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 1.74E-05 1.95E-05 5.49E-05 6.42E-05 1.08E-04 1.02E-04 1.45E-04
1.59E-04
res: 1.08E-04 1.10E-04 1.14E-04 1.06E-04 1.24E-04 1.39E-04 1.32E-04
1.22E-04
res: 1.52E-04 1.57E-04 9.20E-05 1.17E-04 6.38E-05 8.11E-05 6.91E-05
6.33E-05
res: 1.35E-04 1.59E-04 1.82E-04 1.98E-04 1.38E-04 1.47E-04 1.19E-04
1.09E-04
res: 1.22E-04 1.12E-04 1.02E-04 6.43E-05 1.77E-04 3.33E-04 9.94E-04
4.11E-03
ene: -2.60E-01 -2.41E-01 -1.57E-01 -1.50E-01 -9.11E-02 -8.56E-02 -4.40E-02
-3.81E-02
ene: -3.58E-02 -2.39E-02 -4.93E-03 -4.82E-03 9.50E-04 5.74E-03 9.35E-03
1.45E-02
ene: 1.73E-02 1.88E-02 2.64E-02 2.97E-02 4.07E-02 4.13E-02 4.99E-02
5.19E-02
ene: 6.44E-02 6.91E-02 9.10E-02 9.80E-02 1.48E-01 1.53E-01 1.97E-01
2.23E-01
ene: 2.35E-01 2.62E-01 3.08E-01 3.39E-01 3.58E-01 3.67E-01 4.09E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4176
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5952E-01 -2.4059E-01 -1.5706E-01 -1.4973E-01 -9.1061E-02 -8.5622E-02
-4.4040E-02 -3.8077E-02 -3.5753E-02 -2.3854E-02 -4.9294E-03 -4.8223E-03
9.5015E-04 5.7380E-03 9.3486E-03 1.4472E-02 1.7311E-02 1.8836E-02
2.6389E-02 2.9706E-02 4.0694E-02 4.1318E-02 4.9909E-02 5.1879E-02
6.4391E-02 6.9112E-02 9.1003E-02 9.8033E-02 1.4783E-01 1.5303E-01
1.9663E-01 2.2299E-01 2.3512E-01 2.6201E-01 3.0826E-01 3.3882E-01
3.5839E-01 3.6741E-01 4.0908E-01 4.2538E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 1.41E-05 2.56E-05 3.70E-05 6.56E-05 1.56E-04 1.48E-04 6.58E-05
1.05E-04
res: 1.05E-04 1.01E-04 1.50E-04 1.21E-04 8.43E-05 8.49E-05 9.20E-05
1.03E-04
res: 1.14E-04 1.18E-04 1.34E-04 6.41E-05 6.63E-05 9.38E-05 6.89E-05
1.43E-04
res: 1.51E-04 1.86E-04 1.64E-04 1.56E-04 7.22E-05 1.06E-04 1.52E-04
1.31E-04
res: 1.37E-04 1.18E-04 1.08E-04 8.09E-05 9.64E-05 7.16E-05 5.71E-05
9.56E-05
ene: -2.49E-01 -1.97E-01 -1.75E-01 -1.42E-01 -8.50E-02 -8.12E-02 -6.23E-02
-4.02E-02
ene: -3.03E-02 -2.88E-02 -1.27E-02 -7.61E-03 4.68E-03 7.49E-03 1.57E-02
1.83E-02
ene: 2.35E-02 3.00E-02 3.52E-02 4.17E-02 4.53E-02 4.62E-02 5.14E-02
5.69E-02
ene: 5.76E-02 6.17E-02 8.05E-02 8.17E-02 1.05E-01 1.21E-01 1.93E-01
1.94E-01
ene: 2.06E-01 2.22E-01 2.54E-01 2.81E-01 2.95E-01 3.32E-01 3.76E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4188
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4934E-01 -1.9659E-01 -1.7487E-01 -1.4172E-01 -8.5042E-02 -8.1155E-02
-6.2289E-02 -4.0245E-02 -3.0283E-02 -2.8835E-02 -1.2705E-02 -7.6072E-03
4.6794E-03 7.4939E-03 1.5734E-02 1.8257E-02 2.3456E-02 2.9958E-02
3.5186E-02 4.1743E-02 4.5339E-02 4.6150E-02 5.1373E-02 5.6933E-02
5.7603E-02 6.1737E-02 8.0524E-02 8.1732E-02 1.0513E-01 1.2070E-01
1.9304E-01 1.9370E-01 2.0568E-01 2.2214E-01 2.5416E-01 2.8070E-01
2.9484E-01 3.3222E-01 3.7553E-01 4.2082E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 1.56E-05 2.83E-05 3.81E-05 6.18E-05 1.20E-04 1.35E-04 1.03E-04
1.09E-04
res: 1.27E-04 1.28E-04 1.31E-04 1.17E-04 9.31E-05 8.18E-05 1.08E-04
1.15E-04
res: 1.04E-04 1.04E-04 1.34E-04 9.05E-05 1.08E-04 5.47E-05 7.44E-05
1.17E-04
res: 1.31E-04 1.50E-04 1.84E-04 1.57E-04 1.09E-04 1.20E-04 1.45E-04
1.20E-04
res: 1.61E-04 1.20E-04 1.29E-04 9.18E-05 1.11E-04 2.35E-04 1.94E-04
1.77E-03
ene: -2.44E-01 -1.92E-01 -1.78E-01 -1.47E-01 -9.36E-02 -8.16E-02 -5.60E-02
-4.40E-02
ene: -3.55E-02 -2.33E-02 -1.30E-02 -5.27E-03 2.23E-03 4.25E-03 1.10E-02
1.43E-02
ene: 2.40E-02 2.90E-02 3.44E-02 3.98E-02 4.70E-02 4.81E-02 5.11E-02
5.43E-02
ene: 5.86E-02 6.11E-02 7.16E-02 7.59E-02 1.19E-01 1.39E-01 1.91E-01
1.93E-01
ene: 2.15E-01 2.32E-01 2.58E-01 2.74E-01 3.26E-01 3.73E-01 3.82E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4200
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4406E-01 -1.9240E-01 -1.7819E-01 -1.4692E-01 -9.3630E-02 -8.1611E-02
-5.5991E-02 -4.3990E-02 -3.5465E-02 -2.3273E-02 -1.3016E-02 -5.2669E-03
2.2325E-03 4.2456E-03 1.1042E-02 1.4278E-02 2.3979E-02 2.8996E-02
3.4402E-02 3.9798E-02 4.6975E-02 4.8069E-02 5.1077E-02 5.4334E-02
5.8557E-02 6.1096E-02 7.1625E-02 7.5929E-02 1.1877E-01 1.3885E-01
1.9126E-01 1.9294E-01 2.1539E-01 2.3158E-01 2.5765E-01 2.7364E-01
3.2567E-01 3.7300E-01 3.8161E-01 4.2304E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 1.92E-05 3.40E-05 3.53E-05 5.57E-05 8.86E-05 1.16E-04 1.11E-04
1.25E-04
res: 1.31E-04 1.29E-04 1.15E-04 7.45E-05 8.80E-05 1.05E-04 1.24E-04
1.42E-04
res: 1.02E-04 1.08E-04 1.51E-04 1.18E-04 9.54E-05 8.60E-05 1.00E-04
9.53E-05
res: 9.91E-05 1.37E-04 1.84E-04 1.79E-04 1.20E-04 1.11E-04 1.28E-04
1.24E-04
res: 1.52E-04 2.19E-04 1.20E-04 1.37E-04 2.30E-04 2.57E-04 6.35E-04
2.97E-03
ene: -2.34E-01 -1.88E-01 -1.84E-01 -1.55E-01 -9.80E-02 -8.17E-02 -6.23E-02
-5.02E-02
ene: -3.13E-02 -1.58E-02 -1.14E-02 -4.41E-03 -2.34E-03 7.34E-04 9.44E-03
1.24E-02
ene: 2.08E-02 2.40E-02 3.22E-02 3.64E-02 4.66E-02 4.82E-02 5.13E-02
5.24E-02
ene: 5.75E-02 6.11E-02 6.95E-02 7.20E-02 1.36E-01 1.54E-01 1.76E-01
2.00E-01
ene: 2.26E-01 2.54E-01 2.70E-01 3.08E-01 3.56E-01 3.92E-01 4.02E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4212
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3388E-01 -1.8823E-01 -1.8423E-01 -1.5457E-01 -9.8024E-02 -8.1701E-02
-6.2306E-02 -5.0232E-02 -3.1265E-02 -1.5814E-02 -1.1381E-02 -4.4115E-03
-2.3350E-03 7.3410E-04 9.4378E-03 1.2374E-02 2.0832E-02 2.3970E-02
3.2162E-02 3.6388E-02 4.6555E-02 4.8182E-02 5.1349E-02 5.2430E-02
5.7542E-02 6.1117E-02 6.9508E-02 7.2015E-02 1.3621E-01 1.5381E-01
1.7594E-01 1.9957E-01 2.2625E-01 2.5420E-01 2.7008E-01 3.0818E-01
3.5628E-01 3.9158E-01 4.0229E-01 4.1651E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 2.32E-05 2.95E-05 4.19E-05 4.95E-05 7.53E-05 8.99E-05 1.21E-04
1.26E-04
res: 1.17E-04 1.00E-04 9.23E-05 8.92E-05 1.05E-04 1.26E-04 1.21E-04
1.22E-04
res: 1.30E-04 1.54E-04 1.35E-04 1.68E-04 8.20E-05 1.01E-04 7.94E-05
9.25E-05
res: 8.41E-05 1.02E-04 1.61E-04 1.74E-04 1.18E-04 1.17E-04 1.16E-04
1.16E-04
res: 1.57E-04 1.33E-04 1.88E-04 1.39E-04 1.08E-04 1.44E-04 2.05E-04
3.78E-04
ene: -2.20E-01 -2.03E-01 -1.74E-01 -1.64E-01 -9.48E-02 -8.63E-02 -6.58E-02
-5.98E-02
ene: -2.14E-02 -1.45E-02 -8.03E-03 -6.95E-03 -1.86E-03 3.04E-03 5.00E-03
8.82E-03
ene: 2.05E-02 2.21E-02 2.75E-02 2.98E-02 4.65E-02 4.70E-02 5.32E-02
5.41E-02
ene: 5.70E-02 5.91E-02 7.00E-02 7.08E-02 1.48E-01 1.58E-01 1.73E-01
1.89E-01
ene: 2.53E-01 2.84E-01 2.98E-01 3.30E-01 3.47E-01 3.73E-01 3.91E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4224
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1972E-01 -2.0332E-01 -1.7428E-01 -1.6370E-01 -9.4805E-02 -8.6250E-02
-6.5777E-02 -5.9778E-02 -2.1365E-02 -1.4478E-02 -8.0314E-03 -6.9515E-03
-1.8601E-03 3.0351E-03 4.9994E-03 8.8227E-03 2.0531E-02 2.2114E-02
2.7535E-02 2.9826E-02 4.6504E-02 4.6972E-02 5.3222E-02 5.4117E-02
5.7026E-02 5.9118E-02 6.9997E-02 7.0801E-02 1.4769E-01 1.5797E-01
1.7293E-01 1.8913E-01 2.5263E-01 2.8408E-01 2.9839E-01 3.3034E-01
3.4698E-01 3.7264E-01 3.9142E-01 4.1662E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 1.60E-05 1.93E-05 5.70E-05 6.88E-05 8.41E-05 1.44E-04 1.77E-04
1.57E-04
res: 1.70E-04 1.54E-04 1.91E-04 1.10E-04 8.64E-05 6.18E-05 1.01E-04
6.75E-05
res: 6.08E-05 1.08E-04 7.03E-05 8.71E-05 1.11E-04 7.80E-05 2.43E-05
1.50E-04
res: 1.26E-04 1.76E-04 1.10E-04 1.33E-04 1.05E-04 1.25E-04 1.50E-04
1.18E-04
res: 9.37E-05 1.36E-04 1.30E-04 3.71E-04 1.70E-04 4.82E-04 1.77E-03
1.26E-03
ene: -3.27E-01 -2.70E-01 -1.54E-01 -1.33E-01 -1.06E-01 -6.74E-02 -4.35E-02
-2.60E-02
ene: -1.69E-02 -1.42E-02 -9.85E-03 -4.62E-03 2.16E-03 8.50E-03 1.37E-02
1.51E-02
ene: 1.83E-02 2.33E-02 3.21E-02 3.50E-02 3.65E-02 4.81E-02 5.18E-02
5.48E-02
ene: 6.94E-02 7.92E-02 9.32E-02 1.27E-01 1.58E-01 1.96E-01 2.24E-01
2.57E-01
ene: 2.93E-01 3.00E-01 3.10E-01 3.36E-01 3.65E-01 3.81E-01 3.86E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4236
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2723E-01 -2.6959E-01 -1.5418E-01 -1.3320E-01 -1.0632E-01 -6.7357E-02
-4.3541E-02 -2.5973E-02 -1.6893E-02 -1.4172E-02 -9.8545E-03 -4.6214E-03
2.1609E-03 8.5008E-03 1.3689E-02 1.5087E-02 1.8307E-02 2.3294E-02
3.2081E-02 3.4967E-02 3.6512E-02 4.8112E-02 5.1799E-02 5.4809E-02
6.9364E-02 7.9179E-02 9.3175E-02 1.2706E-01 1.5795E-01 1.9559E-01
2.2414E-01 2.5660E-01 2.9308E-01 3.0047E-01 3.0974E-01 3.3608E-01
3.6513E-01 3.8136E-01 3.8573E-01 4.0508E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 1.58E-05 1.84E-05 4.11E-05 6.64E-05 9.81E-05 1.59E-04 1.40E-04
1.53E-04
res: 1.39E-04 1.63E-04 1.62E-04 1.60E-04 9.46E-05 8.57E-05 8.44E-05
9.08E-05
res: 6.42E-05 8.96E-05 7.68E-05 1.04E-04 7.82E-05 6.30E-05 7.08E-05
9.02E-05
res: 1.19E-04 1.56E-04 1.48E-04 1.50E-04 1.22E-04 1.35E-04 1.12E-04
1.26E-04
res: 1.27E-04 1.34E-04 1.30E-04 1.98E-04 1.65E-04 2.81E-04 1.88E-04
2.58E-03
ene: -3.21E-01 -2.67E-01 -1.84E-01 -1.47E-01 -8.67E-02 -5.73E-02 -4.13E-02
-2.72E-02
ene: -1.68E-02 -9.90E-03 -7.94E-03 -3.25E-03 9.64E-04 7.72E-03 1.31E-02
1.65E-02
ene: 1.89E-02 2.57E-02 3.08E-02 3.63E-02 3.68E-02 4.67E-02 5.06E-02
5.69E-02
ene: 6.65E-02 8.70E-02 1.00E-01 1.34E-01 1.51E-01 1.99E-01 2.36E-01
2.60E-01
ene: 2.76E-01 2.91E-01 3.08E-01 3.26E-01 3.54E-01 3.73E-01 3.84E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4248
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2124E-01 -2.6697E-01 -1.8392E-01 -1.4733E-01 -8.6732E-02 -5.7276E-02
-4.1293E-02 -2.7168E-02 -1.6794E-02 -9.8985E-03 -7.9391E-03 -3.2473E-03
9.6375E-04 7.7185E-03 1.3118E-02 1.6538E-02 1.8898E-02 2.5705E-02
3.0783E-02 3.6284E-02 3.6763E-02 4.6750E-02 5.0621E-02 5.6940E-02
6.6479E-02 8.7043E-02 1.0046E-01 1.3435E-01 1.5099E-01 1.9932E-01
2.3563E-01 2.5992E-01 2.7558E-01 2.9123E-01 3.0843E-01 3.2616E-01
3.5408E-01 3.7290E-01 3.8428E-01 4.1590E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 1.57E-05 1.58E-05 3.61E-05 5.27E-05 1.22E-04 1.29E-04 1.55E-04
1.34E-04
res: 1.48E-04 1.61E-04 1.42E-04 1.12E-04 1.15E-04 5.96E-05 1.06E-04
9.63E-05
res: 8.90E-05 8.61E-05 9.00E-05 9.79E-05 6.04E-05 5.08E-05 5.98E-05
5.31E-05
res: 9.80E-05 7.49E-05 1.40E-04 1.52E-04 1.15E-04 1.33E-04 1.19E-04
1.07E-04
res: 8.85E-05 1.31E-04 1.40E-04 1.37E-04 1.09E-04 4.27E-04 4.71E-04
7.51E-04
ene: -3.10E-01 -2.66E-01 -2.05E-01 -1.71E-01 -7.33E-02 -4.84E-02 -4.01E-02
-2.03E-02
ene: -1.52E-02 -1.01E-02 -6.56E-03 -2.19E-03 4.10E-04 9.57E-03 1.20E-02
1.76E-02
ene: 2.14E-02 2.75E-02 3.01E-02 3.49E-02 3.92E-02 4.55E-02 4.82E-02
5.65E-02
ene: 6.71E-02 8.44E-02 1.20E-01 1.48E-01 1.63E-01 2.02E-01 2.40E-01
2.49E-01
ene: 2.65E-01 2.83E-01 3.01E-01 3.07E-01 3.37E-01 3.62E-01 3.68E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4260
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0966E-01 -2.6628E-01 -2.0549E-01 -1.7115E-01 -7.3286E-02 -4.8434E-02
-4.0064E-02 -2.0342E-02 -1.5187E-02 -1.0099E-02 -6.5573E-03 -2.1917E-03
4.1039E-04 9.5673E-03 1.2042E-02 1.7570E-02 2.1365E-02 2.7520E-02
3.0078E-02 3.4877E-02 3.9241E-02 4.5456E-02 4.8165E-02 5.6460E-02
6.7106E-02 8.4410E-02 1.2034E-01 1.4804E-01 1.6270E-01 2.0222E-01
2.3955E-01 2.4917E-01 2.6544E-01 2.8339E-01 3.0141E-01 3.0655E-01
3.3662E-01 3.6249E-01 3.6762E-01 4.1512E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 1.58E-05 1.53E-05 3.74E-05 4.31E-05 1.29E-04 1.31E-04 1.48E-04
1.43E-04
res: 1.32E-04 1.40E-04 1.33E-04 1.33E-04 7.25E-05 6.42E-05 1.04E-04
9.64E-05
res: 1.23E-04 1.02E-04 8.53E-05 9.95E-05 5.12E-05 4.59E-05 6.78E-05
5.11E-05
res: 1.00E-04 9.25E-05 1.16E-04 1.44E-04 1.07E-04 1.47E-04 1.04E-04
1.21E-04
res: 8.11E-05 1.19E-04 1.20E-04 1.99E-04 1.06E-04 1.16E-04 4.68E-04
5.70E-04
ene: -2.94E-01 -2.76E-01 -2.08E-01 -1.93E-01 -6.49E-02 -5.69E-02 -2.39E-02
-1.53E-02
ene: -1.38E-02 -1.12E-02 -1.02E-02 -5.78E-03 4.13E-03 7.67E-03 1.61E-02
1.80E-02
ene: 2.45E-02 2.70E-02 3.09E-02 3.30E-02 4.15E-02 4.42E-02 4.74E-02
5.19E-02
ene: 6.97E-02 7.52E-02 1.53E-01 1.67E-01 1.78E-01 1.90E-01 2.37E-01
2.39E-01
ene: 2.65E-01 2.73E-01 2.79E-01 3.01E-01 3.22E-01 3.29E-01 4.00E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4272
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9360E-01 -2.7632E-01 -2.0760E-01 -1.9314E-01 -6.4874E-02 -5.6890E-02
-2.3933E-02 -1.5275E-02 -1.3822E-02 -1.1216E-02 -1.0176E-02 -5.7777E-03
4.1275E-03 7.6706E-03 1.6125E-02 1.7994E-02 2.4481E-02 2.6987E-02
3.0931E-02 3.2973E-02 4.1520E-02 4.4213E-02 4.7423E-02 5.1884E-02
6.9740E-02 7.5207E-02 1.5282E-01 1.6683E-01 1.7765E-01 1.9027E-01
2.3736E-01 2.3881E-01 2.6464E-01 2.7259E-01 2.7890E-01 3.0092E-01
3.2242E-01 3.2892E-01 4.0047E-01 4.2595E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 1.55E-05 1.84E-05 6.35E-05 8.14E-05 8.38E-05 1.44E-04 1.74E-04
1.33E-04
res: 1.83E-04 1.19E-04 1.75E-04 1.66E-04 1.22E-04 1.03E-04 7.03E-05
8.48E-05
res: 1.11E-04 1.09E-04 6.08E-05 8.00E-05 9.21E-05 6.85E-05 5.93E-05
1.77E-04
res: 1.51E-04 1.62E-04 1.67E-04 1.36E-04 1.59E-04 1.20E-04 9.41E-05
1.08E-04
res: 1.57E-04 1.13E-04 1.14E-04 1.29E-04 1.06E-04 1.64E-04 5.97E-04
4.05E-03
ene: -3.12E-01 -2.56E-01 -1.45E-01 -1.29E-01 -9.88E-02 -5.97E-02 -4.40E-02
-3.36E-02
ene: -3.21E-02 -2.00E-02 -1.66E-02 -4.61E-03 2.71E-03 7.44E-03 1.07E-02
1.29E-02
ene: 1.62E-02 1.76E-02 2.86E-02 3.68E-02 4.27E-02 4.65E-02 5.07E-02
5.52E-02
ene: 7.25E-02 8.31E-02 8.90E-02 1.04E-01 1.34E-01 1.83E-01 2.11E-01
2.37E-01
ene: 2.61E-01 2.80E-01 3.00E-01 3.19E-01 3.54E-01 3.76E-01 3.96E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4284
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1211E-01 -2.5589E-01 -1.4483E-01 -1.2943E-01 -9.8834E-02 -5.9673E-02
-4.3991E-02 -3.3596E-02 -3.2104E-02 -2.0009E-02 -1.6586E-02 -4.6086E-03
2.7100E-03 7.4446E-03 1.0746E-02 1.2873E-02 1.6228E-02 1.7558E-02
2.8630E-02 3.6838E-02 4.2735E-02 4.6545E-02 5.0651E-02 5.5210E-02
7.2516E-02 8.3082E-02 8.8975E-02 1.0438E-01 1.3381E-01 1.8262E-01
2.1062E-01 2.3670E-01 2.6096E-01 2.7961E-01 3.0041E-01 3.1924E-01
3.5416E-01 3.7574E-01 3.9628E-01 4.1596E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 1.57E-05 1.83E-05 4.42E-05 7.43E-05 1.01E-04 1.55E-04 1.35E-04
1.65E-04
res: 1.47E-04 1.50E-04 1.60E-04 1.56E-04 1.37E-04 8.50E-05 6.77E-05
8.03E-05
res: 1.20E-04 7.27E-05 9.22E-05 7.01E-05 8.37E-05 8.58E-05 4.70E-05
1.04E-04
res: 1.63E-04 1.58E-04 1.72E-04 1.48E-04 1.51E-04 1.37E-04 1.35E-04
1.33E-04
res: 9.80E-05 1.31E-04 1.02E-04 1.65E-04 1.68E-04 2.03E-04 3.13E-04
1.21E-03
ene: -3.06E-01 -2.54E-01 -1.72E-01 -1.41E-01 -7.94E-02 -6.17E-02 -4.01E-02
-3.50E-02
ene: -3.02E-02 -1.67E-02 -1.07E-02 -3.10E-03 -8.71E-04 2.79E-03 1.17E-02
1.36E-02
ene: 1.85E-02 2.12E-02 2.92E-02 3.73E-02 4.24E-02 4.54E-02 4.91E-02
5.67E-02
ene: 6.85E-02 9.32E-02 9.95E-02 1.07E-01 1.43E-01 1.69E-01 1.94E-01
2.32E-01
ene: 2.58E-01 2.88E-01 3.14E-01 3.42E-01 3.55E-01 3.82E-01 3.95E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4296
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0627E-01 -2.5352E-01 -1.7194E-01 -1.4064E-01 -7.9421E-02 -6.1666E-02
-4.0142E-02 -3.5026E-02 -3.0194E-02 -1.6712E-02 -1.0691E-02 -3.0989E-03
-8.7072E-04 2.7915E-03 1.1655E-02 1.3551E-02 1.8547E-02 2.1180E-02
2.9204E-02 3.7342E-02 4.2400E-02 4.5401E-02 4.9119E-02 5.6743E-02
6.8504E-02 9.3181E-02 9.9470E-02 1.0685E-01 1.4259E-01 1.6878E-01
1.9362E-01 2.3162E-01 2.5777E-01 2.8768E-01 3.1427E-01 3.4227E-01
3.5485E-01 3.8178E-01 3.9465E-01 4.0851E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 1.60E-05 1.72E-05 3.67E-05 5.87E-05 1.36E-04 1.23E-04 1.51E-04
1.36E-04
res: 1.45E-04 1.39E-04 1.76E-04 1.26E-04 1.09E-04 1.21E-04 7.30E-05
9.60E-05
res: 8.03E-05 7.44E-05 9.17E-05 7.90E-05 8.27E-05 9.96E-05 4.73E-05
5.16E-05
res: 1.54E-04 1.42E-04 1.67E-04 1.53E-04 1.56E-04 1.52E-04 1.38E-04
1.67E-04
res: 1.42E-04 1.12E-04 1.62E-04 1.48E-04 2.61E-04 5.94E-04 1.57E-03
2.63E-03
ene: -2.95E-01 -2.53E-01 -1.92E-01 -1.61E-01 -6.95E-02 -5.36E-02 -4.43E-02
-3.53E-02
ene: -2.35E-02 -1.42E-02 -8.61E-03 -3.33E-03 -2.21E-03 3.54E-03 1.32E-02
1.54E-02
ene: 2.06E-02 2.60E-02 2.92E-02 3.65E-02 4.13E-02 4.16E-02 4.89E-02
5.56E-02
ene: 7.01E-02 9.14E-02 1.12E-01 1.25E-01 1.55E-01 1.62E-01 1.85E-01
2.11E-01
ene: 2.66E-01 2.86E-01 3.17E-01 3.35E-01 3.65E-01 3.87E-01 4.04E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4308
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9500E-01 -2.5316E-01 -1.9211E-01 -1.6106E-01 -6.9505E-02 -5.3638E-02
-4.4349E-02 -3.5262E-02 -2.3515E-02 -1.4187E-02 -8.6104E-03 -3.3299E-03
-2.2057E-03 3.5393E-03 1.3176E-02 1.5392E-02 2.0604E-02 2.5969E-02
2.9237E-02 3.6465E-02 4.1267E-02 4.1551E-02 4.8923E-02 5.5637E-02
7.0097E-02 9.1352E-02 1.1227E-01 1.2502E-01 1.5498E-01 1.6211E-01
1.8522E-01 2.1123E-01 2.6558E-01 2.8566E-01 3.1744E-01 3.3539E-01
3.6476E-01 3.8733E-01 4.0389E-01 4.1345E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 1.64E-05 1.68E-05 3.73E-05 4.64E-05 1.37E-04 1.32E-04 1.48E-04
1.33E-04
res: 1.43E-04 1.34E-04 1.42E-04 1.27E-04 1.12E-04 1.08E-04 9.65E-05
9.61E-05
res: 9.02E-05 7.06E-05 9.14E-05 7.97E-05 8.03E-05 9.34E-05 4.54E-05
3.62E-05
res: 1.46E-04 1.38E-04 1.80E-04 1.78E-04 1.54E-04 1.61E-04 1.22E-04
1.11E-04
res: 8.56E-05 9.79E-05 1.47E-04 1.39E-04 1.65E-04 1.02E-04 2.09E-04
1.24E-03
ene: -2.79E-01 -2.63E-01 -1.94E-01 -1.81E-01 -6.38E-02 -5.77E-02 -3.67E-02
-3.40E-02
ene: -2.18E-02 -1.64E-02 -9.03E-03 -7.06E-03 2.54E-03 5.40E-03 1.62E-02
1.85E-02
ene: 2.33E-02 2.66E-02 3.13E-02 3.46E-02 3.74E-02 3.90E-02 5.00E-02
5.26E-02
ene: 7.46E-02 8.20E-02 1.24E-01 1.39E-01 1.56E-01 1.73E-01 1.96E-01
1.98E-01
ene: 2.67E-01 2.71E-01 2.97E-01 3.29E-01 3.58E-01 3.80E-01 4.04E-01
4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4320
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7944E-01 -2.6285E-01 -1.9429E-01 -1.8103E-01 -6.3846E-02 -5.7660E-02
-3.6676E-02 -3.4029E-02 -2.1768E-02 -1.6404E-02 -9.0295E-03 -7.0649E-03
2.5387E-03 5.3983E-03 1.6199E-02 1.8452E-02 2.3279E-02 2.6598E-02
3.1340E-02 3.4592E-02 3.7416E-02 3.9006E-02 4.9983E-02 5.2566E-02
7.4575E-02 8.1989E-02 1.2404E-01 1.3871E-01 1.5618E-01 1.7288E-01
1.9555E-01 1.9773E-01 2.6715E-01 2.7104E-01 2.9681E-01 3.2851E-01
3.5788E-01 3.7992E-01 4.0364E-01 4.2032E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 1.43E-05 2.00E-05 7.11E-05 8.03E-05 6.36E-05 1.39E-04 1.30E-04
1.18E-04
res: 1.09E-04 1.36E-04 1.64E-04 1.51E-04 6.84E-05 1.17E-04 1.32E-04
1.35E-04
res: 1.16E-04 9.51E-05 8.50E-05 7.50E-05 8.64E-05 6.73E-05 1.15E-04
9.39E-05
res: 1.65E-04 1.88E-04 1.81E-04 1.91E-04 9.70E-05 9.16E-05 1.55E-04
1.22E-04
res: 1.53E-04 1.59E-04 9.40E-05 6.37E-05 1.01E-04 2.72E-04 1.03E-03
1.15E-03
ene: -2.83E-01 -2.29E-01 -1.42E-01 -1.34E-01 -8.73E-02 -7.73E-02 -6.62E-02
-4.04E-02
ene: -3.15E-02 -1.36E-02 -1.32E-02 -1.71E-03 3.30E-03 4.53E-03 1.09E-02
1.24E-02
ene: 1.53E-02 2.06E-02 2.75E-02 3.84E-02 4.11E-02 4.39E-02 5.16E-02
5.43E-02
ene: 6.92E-02 7.64E-02 8.30E-02 1.02E-01 1.09E-01 1.56E-01 2.02E-01
2.09E-01
ene: 2.30E-01 2.50E-01 2.67E-01 2.96E-01 3.18E-01 3.64E-01 4.15E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4332
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8257E-01 -2.2936E-01 -1.4203E-01 -1.3387E-01 -8.7263E-02 -7.7337E-02
-6.6211E-02 -4.0364E-02 -3.1529E-02 -1.3559E-02 -1.3184E-02 -1.7058E-03
3.2973E-03 4.5256E-03 1.0942E-02 1.2385E-02 1.5275E-02 2.0609E-02
2.7486E-02 3.8391E-02 4.1056E-02 4.3862E-02 5.1555E-02 5.4279E-02
6.9185E-02 7.6381E-02 8.3044E-02 1.0157E-01 1.0948E-01 1.5563E-01
2.0163E-01 2.0888E-01 2.3040E-01 2.5013E-01 2.6736E-01 2.9578E-01
3.1817E-01 3.6428E-01 4.1455E-01 4.2608E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 1.50E-05 2.07E-05 5.93E-05 7.09E-05 1.09E-04 9.81E-05 1.31E-04
1.37E-04
res: 1.14E-04 1.19E-04 1.62E-04 1.36E-04 9.57E-05 1.11E-04 1.03E-04
1.24E-04
res: 1.54E-04 8.29E-05 8.93E-05 8.81E-05 8.71E-05 7.19E-05 6.78E-05
1.13E-04
res: 1.19E-04 1.92E-04 2.08E-04 1.75E-04 1.42E-04 1.11E-04 1.30E-04
1.16E-04
res: 1.30E-04 1.35E-04 1.07E-04 9.11E-05 1.59E-04 8.65E-05 2.35E-04
7.28E-04
ene: -2.77E-01 -2.28E-01 -1.53E-01 -1.42E-01 -9.04E-02 -7.99E-02 -5.70E-02
-4.30E-02
ene: -2.86E-02 -1.42E-02 -1.04E-02 -1.46E-03 -1.06E-04 4.11E-04 1.30E-02
1.36E-02
ene: 1.89E-02 2.06E-02 2.79E-02 3.86E-02 4.06E-02 4.45E-02 5.01E-02
5.34E-02
ene: 6.39E-02 7.84E-02 8.97E-02 1.06E-01 1.15E-01 1.62E-01 1.87E-01
1.97E-01
ene: 2.33E-01 2.76E-01 2.83E-01 3.17E-01 3.32E-01 3.44E-01 3.87E-01
4.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4344
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7704E-01 -2.2751E-01 -1.5346E-01 -1.4208E-01 -9.0363E-02 -7.9931E-02
-5.7031E-02 -4.2960E-02 -2.8562E-02 -1.4222E-02 -1.0448E-02 -1.4584E-03
-1.0583E-04 4.1081E-04 1.3031E-02 1.3621E-02 1.8875E-02 2.0622E-02
2.7874E-02 3.8634E-02 4.0581E-02 4.4541E-02 5.0055E-02 5.3358E-02
6.3920E-02 7.8441E-02 8.9743E-02 1.0631E-01 1.1544E-01 1.6167E-01
1.8701E-01 1.9710E-01 2.3338E-01 2.7626E-01 2.8295E-01 3.1732E-01
3.3201E-01 3.4385E-01 3.8728E-01 4.2417E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 1.66E-05 2.13E-05 4.27E-05 6.45E-05 1.04E-04 1.00E-04 1.54E-04
1.42E-04
res: 1.21E-04 1.17E-04 1.22E-04 1.28E-04 1.11E-04 1.40E-04 1.13E-04
1.10E-04
res: 1.31E-04 1.04E-04 1.10E-04 1.05E-04 9.89E-05 7.84E-05 4.55E-05
8.02E-05
res: 1.38E-04 2.01E-04 2.15E-04 2.00E-04 1.42E-04 1.23E-04 1.41E-04
1.05E-04
res: 1.30E-04 7.83E-05 1.38E-04 1.67E-04 1.81E-04 2.14E-04 2.43E-04
8.39E-04
ene: -2.66E-01 -2.28E-01 -1.69E-01 -1.50E-01 -9.49E-02 -8.20E-02 -5.04E-02
-4.06E-02
ene: -3.14E-02 -1.46E-02 -5.17E-03 -3.84E-03 -2.44E-03 3.54E-04 1.22E-02
1.67E-02
ene: 2.20E-02 2.27E-02 2.76E-02 3.57E-02 4.10E-02 4.28E-02 4.91E-02
5.27E-02
ene: 6.26E-02 7.52E-02 9.61E-02 1.04E-01 1.32E-01 1.66E-01 1.87E-01
1.94E-01
ene: 2.47E-01 2.92E-01 3.03E-01 3.13E-01 3.37E-01 3.63E-01 3.78E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4356
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6643E-01 -2.2777E-01 -1.6901E-01 -1.4995E-01 -9.4924E-02 -8.2016E-02
-5.0449E-02 -4.0625E-02 -3.1395E-02 -1.4554E-02 -5.1659E-03 -3.8427E-03
-2.4364E-03 3.5364E-04 1.2204E-02 1.6668E-02 2.2024E-02 2.2749E-02
2.7593E-02 3.5669E-02 4.0959E-02 4.2818E-02 4.9102E-02 5.2692E-02
6.2591E-02 7.5156E-02 9.6119E-02 1.0434E-01 1.3206E-01 1.6601E-01
1.8674E-01 1.9434E-01 2.4668E-01 2.9214E-01 3.0287E-01 3.1338E-01
3.3737E-01 3.6291E-01 3.7801E-01 4.0062E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 1.85E-05 2.03E-05 4.18E-05 5.18E-05 1.03E-04 1.05E-04 1.64E-04
1.64E-04
res: 9.51E-05 1.02E-04 1.11E-04 1.11E-04 1.32E-04 1.45E-04 1.07E-04
9.98E-05
res: 1.09E-04 1.20E-04 1.36E-04 1.23E-04 8.24E-05 6.78E-05 5.15E-05
4.79E-05
res: 1.85E-04 1.97E-04 2.19E-04 2.14E-04 1.34E-04 1.26E-04 1.26E-04
1.01E-04
res: 1.39E-04 8.91E-05 1.15E-04 1.40E-04 1.13E-04 3.03E-04 2.96E-04
3.96E-03
ene: -2.52E-01 -2.37E-01 -1.71E-01 -1.62E-01 -9.27E-02 -8.70E-02 -4.72E-02
-4.23E-02
ene: -2.79E-02 -2.05E-02 -5.26E-03 -5.00E-03 1.86E-03 4.70E-03 1.21E-02
1.92E-02
ene: 2.13E-02 2.35E-02 2.80E-02 3.22E-02 4.03E-02 4.06E-02 5.00E-02
5.17E-02
ene: 6.51E-02 7.00E-02 9.87E-02 1.01E-01 1.45E-01 1.55E-01 2.05E-01
2.17E-01
ene: 2.57E-01 2.69E-01 3.03E-01 3.23E-01 3.37E-01 3.56E-01 3.88E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4368
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5195E-01 -2.3678E-01 -1.7133E-01 -1.6196E-01 -9.2703E-02 -8.6953E-02
-4.7229E-02 -4.2274E-02 -2.7946E-02 -2.0484E-02 -5.2611E-03 -5.0042E-03
1.8617E-03 4.7020E-03 1.2119E-02 1.9197E-02 2.1284E-02 2.3512E-02
2.7979E-02 3.2179E-02 4.0339E-02 4.0600E-02 4.9979E-02 5.1661E-02
6.5109E-02 6.9985E-02 9.8681E-02 1.0108E-01 1.4550E-01 1.5451E-01
2.0545E-01 2.1664E-01 2.5652E-01 2.6939E-01 3.0322E-01 3.2349E-01
3.3698E-01 3.5574E-01 3.8779E-01 4.0552E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 1.57E-05 2.50E-05 3.34E-05 5.46E-05 1.56E-04 1.57E-04 6.01E-05
1.08E-04
res: 1.06E-04 1.17E-04 1.31E-04 1.11E-04 8.47E-05 7.56E-05 1.06E-04
1.50E-04
res: 9.32E-05 1.29E-04 1.22E-04 6.27E-05 1.23E-04 5.98E-05 7.55E-05
1.25E-04
res: 1.61E-04 1.97E-04 1.96E-04 1.67E-04 8.98E-05 8.25E-05 1.43E-04
1.85E-04
res: 1.33E-04 1.22E-04 1.15E-04 1.11E-04 1.37E-04 5.91E-05 1.69E-04
1.32E-04
ene: -2.40E-01 -1.93E-01 -1.88E-01 -1.52E-01 -8.93E-02 -8.63E-02 -5.41E-02
-3.43E-02
ene: -3.04E-02 -2.19E-02 -7.30E-03 -3.51E-03 4.83E-03 7.87E-03 1.58E-02
1.67E-02
ene: 1.84E-02 2.49E-02 3.70E-02 4.08E-02 4.10E-02 4.46E-02 5.15E-02
5.54E-02
ene: 6.04E-02 6.34E-02 6.99E-02 7.46E-02 1.19E-01 1.31E-01 1.81E-01
1.97E-01
ene: 2.10E-01 2.17E-01 2.83E-01 3.11E-01 3.27E-01 3.33E-01 3.63E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4380
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4019E-01 -1.9271E-01 -1.8817E-01 -1.5195E-01 -8.9257E-02 -8.6340E-02
-5.4128E-02 -3.4286E-02 -3.0381E-02 -2.1887E-02 -7.2993E-03 -3.5146E-03
4.8341E-03 7.8701E-03 1.5775E-02 1.6684E-02 1.8394E-02 2.4914E-02
3.6961E-02 4.0761E-02 4.0981E-02 4.4575E-02 5.1486E-02 5.5409E-02
6.0446E-02 6.3396E-02 6.9947E-02 7.4635E-02 1.1909E-01 1.3114E-01
1.8064E-01 1.9731E-01 2.0999E-01 2.1739E-01 2.8280E-01 3.1119E-01
3.2715E-01 3.3345E-01 3.6250E-01 3.7304E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 1.69E-05 2.81E-05 3.49E-05 5.44E-05 1.21E-04 1.38E-04 9.55E-05
1.09E-04
res: 1.07E-04 1.19E-04 1.24E-04 8.92E-05 9.43E-05 9.42E-05 1.14E-04
1.51E-04
res: 9.26E-05 1.30E-04 1.34E-04 6.82E-05 1.27E-04 7.66E-05 7.44E-05
1.21E-04
res: 1.25E-04 1.54E-04 2.04E-04 1.68E-04 1.05E-04 1.05E-04 1.46E-04
1.63E-04
res: 1.21E-04 1.23E-04 1.20E-04 1.09E-04 9.25E-05 2.10E-04 1.64E-04
6.60E-04
ene: -2.35E-01 -1.92E-01 -1.85E-01 -1.54E-01 -9.94E-02 -9.06E-02 -5.47E-02
-4.42E-02
ene: -3.00E-02 -1.67E-02 -8.41E-03 -1.59E-03 1.66E-03 1.99E-03 1.50E-02
1.79E-02
ene: 1.85E-02 2.61E-02 3.41E-02 4.07E-02 4.22E-02 4.56E-02 5.17E-02
5.31E-02
ene: 5.87E-02 6.11E-02 6.68E-02 7.07E-02 1.31E-01 1.54E-01 1.89E-01
2.12E-01
ene: 2.20E-01 2.30E-01 2.66E-01 2.91E-01 3.30E-01 3.57E-01 3.72E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4392
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3522E-01 -1.9170E-01 -1.8454E-01 -1.5427E-01 -9.9418E-02 -9.0553E-02
-5.4724E-02 -4.4187E-02 -2.9988E-02 -1.6721E-02 -8.4072E-03 -1.5881E-03
1.6594E-03 1.9917E-03 1.4950E-02 1.7874E-02 1.8522E-02 2.6127E-02
3.4118E-02 4.0683E-02 4.2225E-02 4.5555E-02 5.1709E-02 5.3109E-02
5.8725E-02 6.1070E-02 6.6832E-02 7.0663E-02 1.3078E-01 1.5387E-01
1.8912E-01 2.1192E-01 2.2047E-01 2.2964E-01 2.6579E-01 2.9133E-01
3.3010E-01 3.5680E-01 3.7199E-01 4.0086E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 1.98E-05 3.14E-05 3.77E-05 5.14E-05 8.52E-05 1.08E-04 9.45E-05
1.17E-04
res: 1.12E-04 1.13E-04 1.16E-04 8.39E-05 9.97E-05 1.01E-04 1.34E-04
1.10E-04
res: 1.31E-04 1.01E-04 1.53E-04 1.31E-04 8.74E-05 8.34E-05 8.43E-05
8.77E-05
res: 1.17E-04 1.36E-04 1.60E-04 1.99E-04 1.14E-04 1.05E-04 1.11E-04
1.47E-04
res: 1.31E-04 1.64E-04 1.08E-04 1.06E-04 1.26E-04 1.74E-04 2.89E-04
6.51E-04
ene: -2.26E-01 -1.93E-01 -1.78E-01 -1.59E-01 -1.07E-01 -9.48E-02 -6.77E-02
-5.72E-02
ene: -2.26E-02 -1.12E-02 -7.56E-03 -3.25E-03 -2.18E-03 9.25E-04 1.27E-02
1.64E-02
ene: 2.15E-02 2.52E-02 3.17E-02 3.76E-02 4.32E-02 4.70E-02 4.89E-02
5.32E-02
ene: 5.64E-02 5.86E-02 6.59E-02 6.90E-02 1.48E-01 1.76E-01 2.04E-01
2.15E-01
ene: 2.30E-01 2.59E-01 2.70E-01 2.89E-01 3.46E-01 3.49E-01 3.88E-01
3.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4404
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2581E-01 -1.9279E-01 -1.7831E-01 -1.5916E-01 -1.0729E-01 -9.4846E-02
-6.7677E-02 -5.7199E-02 -2.2559E-02 -1.1248E-02 -7.5604E-03 -3.2488E-03
-2.1792E-03 9.2477E-04 1.2723E-02 1.6351E-02 2.1492E-02 2.5153E-02
3.1739E-02 3.7604E-02 4.3202E-02 4.7015E-02 4.8907E-02 5.3204E-02
5.6375E-02 5.8571E-02 6.5938E-02 6.9026E-02 1.4847E-01 1.7646E-01
2.0356E-01 2.1515E-01 2.3033E-01 2.5946E-01 2.6968E-01 2.8908E-01
3.4566E-01 3.4900E-01 3.8787E-01 3.8932E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 2.51E-05 2.98E-05 4.16E-05 4.69E-05 6.15E-05 7.09E-05 1.06E-04
1.19E-04
res: 9.97E-05 9.24E-05 8.70E-05 8.89E-05 1.16E-04 1.14E-04 1.25E-04
1.24E-04
res: 1.24E-04 1.40E-04 1.48E-04 1.48E-04 7.96E-05 8.99E-05 1.05E-04
9.91E-05
res: 8.05E-05 6.85E-05 1.49E-04 1.78E-04 1.12E-04 1.30E-04 1.12E-04
1.13E-04
res: 1.53E-04 1.63E-04 3.18E-04 2.92E-04 1.75E-04 3.12E-04 4.00E-04
4.78E-03
ene: -2.13E-01 -2.01E-01 -1.71E-01 -1.65E-01 -1.07E-01 -1.00E-01 -7.55E-02
-6.95E-02
ene: -1.60E-02 -1.20E-02 -6.61E-03 -5.57E-03 1.38E-03 4.84E-03 7.84E-03
1.21E-02
ene: 2.48E-02 2.57E-02 2.95E-02 3.21E-02 4.46E-02 4.60E-02 5.04E-02
5.31E-02
ene: 5.54E-02 5.67E-02 6.67E-02 6.79E-02 1.65E-01 1.82E-01 1.99E-01
2.20E-01
ene: 2.51E-01 2.74E-01 2.97E-01 3.14E-01 3.33E-01 3.55E-01 3.73E-01
3.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4416
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1329E-01 -2.0059E-01 -1.7109E-01 -1.6464E-01 -1.0734E-01 -1.0015E-01
-7.5507E-02 -6.9472E-02 -1.6046E-02 -1.1976E-02 -6.6136E-03 -5.5661E-03
1.3805E-03 4.8448E-03 7.8394E-03 1.2130E-02 2.4768E-02 2.5703E-02
2.9484E-02 3.2135E-02 4.4601E-02 4.6028E-02 5.0359E-02 5.3098E-02
5.5421E-02 5.6712E-02 6.6672E-02 6.7930E-02 1.6510E-01 1.8235E-01
1.9931E-01 2.2013E-01 2.5087E-01 2.7397E-01 2.9667E-01 3.1432E-01
3.3306E-01 3.5507E-01 3.7262E-01 3.8038E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 1.69E-05 1.82E-05 5.84E-05 6.53E-05 9.44E-05 1.16E-04 1.83E-04
1.68E-04
res: 1.41E-04 1.30E-04 1.64E-04 1.35E-04 7.07E-05 4.35E-05 1.17E-04
9.82E-05
res: 1.01E-04 8.18E-05 9.74E-05 1.02E-04 4.16E-05 2.17E-05 6.37E-05
7.74E-05
res: 1.89E-04 1.88E-04 1.01E-04 8.89E-05 1.34E-04 1.32E-04 1.66E-04
1.48E-04
res: 1.18E-04 1.09E-04 1.16E-04 1.98E-04 1.55E-04 1.53E-04 2.24E-04
5.54E-04
ene: -3.12E-01 -2.92E-01 -1.44E-01 -1.36E-01 -1.01E-01 -8.66E-02 -3.36E-02
-2.88E-02
ene: -1.24E-02 -1.00E-02 -7.88E-03 -4.89E-03 5.91E-03 1.04E-02 1.14E-02
1.32E-02
ene: 1.68E-02 1.81E-02 3.05E-02 3.24E-02 4.22E-02 4.89E-02 5.08E-02
5.52E-02
ene: 7.33E-02 7.90E-02 1.05E-01 1.33E-01 1.49E-01 1.73E-01 2.46E-01
2.64E-01
ene: 2.93E-01 3.02E-01 3.17E-01 3.37E-01 3.48E-01 3.60E-01 3.76E-01
3.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4428
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1178E-01 -2.9214E-01 -1.4447E-01 -1.3564E-01 -1.0095E-01 -8.6626E-02
-3.3606E-02 -2.8820E-02 -1.2399E-02 -9.9963E-03 -7.8767E-03 -4.8875E-03
5.9147E-03 1.0443E-02 1.1374E-02 1.3158E-02 1.6781E-02 1.8144E-02
3.0533E-02 3.2389E-02 4.2169E-02 4.8878E-02 5.0772E-02 5.5195E-02
7.3338E-02 7.9023E-02 1.0518E-01 1.3300E-01 1.4937E-01 1.7284E-01
2.4618E-01 2.6435E-01 2.9294E-01 3.0192E-01 3.1738E-01 3.3696E-01
3.4809E-01 3.5995E-01 3.7618E-01 3.8799E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 1.70E-05 1.79E-05 4.53E-05 5.36E-05 1.22E-04 1.38E-04 1.44E-04
1.61E-04
res: 1.27E-04 1.32E-04 1.58E-04 1.67E-04 7.17E-05 5.17E-05 1.08E-04
7.57E-05
res: 8.82E-05 7.64E-05 1.01E-04 1.05E-04 4.78E-05 4.85E-05 4.89E-05
5.80E-05
res: 1.50E-04 1.59E-04 1.17E-04 1.11E-04 1.41E-04 1.37E-04 1.28E-04
1.39E-04
res: 1.47E-04 1.17E-04 1.72E-04 1.62E-04 2.40E-04 3.13E-04 5.14E-04
2.55E-04
ene: -3.06E-01 -2.87E-01 -1.75E-01 -1.61E-01 -7.52E-02 -6.49E-02 -3.50E-02
-3.15E-02
ene: -1.33E-02 -1.02E-02 -5.12E-03 -3.67E-03 4.40E-03 8.18E-03 1.26E-02
1.52E-02
ene: 1.85E-02 2.10E-02 3.04E-02 3.24E-02 4.32E-02 4.80E-02 4.97E-02
5.48E-02
ene: 8.06E-02 8.96E-02 1.09E-01 1.30E-01 1.57E-01 1.79E-01 2.35E-01
2.55E-01
ene: 2.78E-01 2.90E-01 3.11E-01 3.21E-01 3.55E-01 3.76E-01 3.87E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4440
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0621E-01 -2.8745E-01 -1.7499E-01 -1.6143E-01 -7.5237E-02 -6.4934E-02
-3.4983E-02 -3.1547E-02 -1.3270E-02 -1.0237E-02 -5.1183E-03 -3.6687E-03
4.3965E-03 8.1750E-03 1.2587E-02 1.5235E-02 1.8549E-02 2.0964E-02
3.0420E-02 3.2418E-02 4.3207E-02 4.7960E-02 4.9685E-02 5.4838E-02
8.0558E-02 8.9586E-02 1.0854E-01 1.3001E-01 1.5699E-01 1.7902E-01
2.3479E-01 2.5502E-01 2.7832E-01 2.9039E-01 3.1053E-01 3.2069E-01
3.5459E-01 3.7620E-01 3.8663E-01 4.0729E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.5566E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1378E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 6 -185.97169414364 -1.403E-01 5.228E-03 1.907E+02 1.181E-02
1.235E-02
scprqt: <Vxc>= -4.6736924E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 6-1-off 1.0000E+00 -1.859716941436E+02 1.7428E+01, end=2

ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 8.46E-05 4.33E-05 1.18E-04 7.35E-05 1.33E-04 1.25E-04 1.09E-04
7.24E-05
res: 1.25E-04 8.42E-05 1.26E-04 1.86E-04 1.19E-04 5.51E-05 6.67E-05
4.16E-05
res: 1.12E-04 1.22E-04 6.38E-05 1.72E-04 1.45E-04 5.65E-05 1.26E-04
1.70E-05
res: 1.97E-04 1.02E-04 1.00E-04 7.39E-05 5.06E-05 1.28E-04 8.60E-05
5.01E-05
res: 8.77E-05 1.69E-04 1.42E-04 1.06E-04 9.45E-05 9.46E-05 1.75E-04
1.30E-03
ene: -3.47E-01 -2.29E-01 -1.68E-01 -1.51E-01 -1.03E-01 -9.06E-02 -3.33E-02
-2.90E-02
ene: -2.31E-02 -2.05E-02 -1.80E-02 -1.08E-02 -1.01E-02 -7.27E-03 -2.34E-03
6.35E-03
ene: 1.44E-02 2.13E-02 2.16E-02 2.54E-02 3.08E-02 4.12E-02 4.58E-02
5.48E-02
ene: 5.76E-02 7.79E-02 8.33E-02 8.86E-02 1.52E-01 1.73E-01 2.19E-01
2.69E-01
ene: 3.04E-01 3.15E-01 3.19E-01 3.26E-01 3.76E-01 3.89E-01 4.02E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4620
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4652E-01 -2.2926E-01 -1.6775E-01 -1.5092E-01 -1.0255E-01 -9.0632E-02
-3.3346E-02 -2.8987E-02 -2.3128E-02 -2.0534E-02 -1.7971E-02 -1.0803E-02
-1.0094E-02 -7.2710E-03 -2.3376E-03 6.3493E-03 1.4367E-02 2.1346E-02
2.1576E-02 2.5413E-02 3.0817E-02 4.1243E-02 4.5786E-02 5.4778E-02
5.7609E-02 7.7918E-02 8.3322E-02 8.8646E-02 1.5216E-01 1.7325E-01
2.1897E-01 2.6930E-01 3.0394E-01 3.1538E-01 3.1907E-01 3.2628E-01
3.7585E-01 3.8870E-01 4.0230E-01 4.1586E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 8.59E-05 4.77E-05 1.04E-04 1.10E-04 7.37E-05 1.65E-04 1.37E-04
6.87E-05
res: 1.05E-04 9.24E-05 1.42E-04 1.03E-04 1.28E-04 1.21E-04 7.21E-05
8.61E-05
res: 1.24E-04 1.40E-04 7.70E-05 1.97E-04 1.73E-04 1.10E-04 1.07E-04
8.45E-05
res: 1.84E-04 8.33E-05 1.21E-04 6.61E-05 9.51E-05 1.17E-04 9.16E-05
5.35E-05
res: 1.01E-04 1.25E-04 1.56E-04 8.23E-05 1.02E-04 1.72E-04 1.47E-04
9.57E-05
ene: -3.40E-01 -2.40E-01 -1.76E-01 -1.55E-01 -1.02E-01 -7.00E-02 -4.87E-02
-2.94E-02
ene: -2.41E-02 -1.49E-02 -1.43E-02 -1.15E-02 -9.00E-03 -6.49E-03 -7.66E-04
8.77E-03
ene: 1.26E-02 2.03E-02 2.29E-02 2.54E-02 3.16E-02 3.92E-02 4.30E-02
4.98E-02
ene: 5.62E-02 6.66E-02 8.93E-02 1.02E-01 1.74E-01 1.99E-01 2.12E-01
2.72E-01
ene: 3.00E-01 3.04E-01 3.17E-01 3.24E-01 3.53E-01 3.83E-01 4.02E-01
4.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4632
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4010E-01 -2.3958E-01 -1.7575E-01 -1.5495E-01 -1.0236E-01 -7.0035E-02
-4.8727E-02 -2.9398E-02 -2.4135E-02 -1.4897E-02 -1.4332E-02 -1.1492E-02
-8.9995E-03 -6.4939E-03 -7.6624E-04 8.7676E-03 1.2552E-02 2.0326E-02
2.2933E-02 2.5447E-02 3.1600E-02 3.9159E-02 4.2969E-02 4.9799E-02
5.6249E-02 6.6560E-02 8.9323E-02 1.0188E-01 1.7356E-01 1.9857E-01
2.1160E-01 2.7200E-01 2.9983E-01 3.0423E-01 3.1697E-01 3.2352E-01
3.5262E-01 3.8281E-01 4.0160E-01 4.1083E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 8.41E-05 5.36E-05 1.06E-04 1.18E-04 7.39E-05 1.08E-04 1.68E-04
6.63E-05
res: 1.04E-04 4.46E-05 1.45E-04 1.90E-04 9.18E-05 1.36E-04 9.43E-05
1.22E-04
res: 1.36E-04 1.05E-04 1.12E-04 1.24E-04 2.17E-04 1.41E-04 1.21E-04
1.07E-04
res: 1.60E-04 8.95E-05 1.00E-04 6.77E-05 8.34E-05 1.27E-04 8.82E-05
1.27E-04
res: 8.00E-05 1.14E-04 1.37E-04 9.08E-05 1.25E-04 1.12E-04 2.09E-04
1.48E-04
ene: -3.27E-01 -2.61E-01 -1.77E-01 -1.55E-01 -1.08E-01 -7.12E-02 -4.18E-02
-2.78E-02
ene: -2.26E-02 -1.68E-02 -1.33E-02 -1.22E-02 -5.21E-03 -3.22E-03 1.95E-03
9.96E-03
ene: 1.18E-02 1.65E-02 2.52E-02 2.76E-02 3.22E-02 3.45E-02 4.36E-02
4.42E-02
ene: 5.30E-02 5.42E-02 1.09E-01 1.22E-01 1.91E-01 1.99E-01 2.39E-01
2.77E-01
ene: 2.83E-01 2.98E-01 3.09E-01 3.23E-01 3.30E-01 3.73E-01 3.92E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4644
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2750E-01 -2.6116E-01 -1.7686E-01 -1.5467E-01 -1.0832E-01 -7.1182E-02
-4.1802E-02 -2.7774E-02 -2.2622E-02 -1.6812E-02 -1.3261E-02 -1.2183E-02
-5.2080E-03 -3.2234E-03 1.9464E-03 9.9643E-03 1.1822E-02 1.6521E-02
2.5172E-02 2.7602E-02 3.2227E-02 3.4458E-02 4.3560E-02 4.4212E-02
5.2974E-02 5.4236E-02 1.0924E-01 1.2185E-01 1.9149E-01 1.9861E-01
2.3871E-01 2.7659E-01 2.8310E-01 2.9818E-01 3.0891E-01 3.2318E-01
3.2959E-01 3.7317E-01 3.9174E-01 3.9726E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 7.88E-05 7.19E-05 1.09E-04 1.13E-04 8.87E-05 1.03E-04 9.35E-05
1.06E-04
res: 1.13E-04 5.72E-05 1.82E-04 2.14E-04 7.94E-05 1.50E-04 1.33E-04
9.98E-05
res: 1.23E-04 1.25E-04 7.35E-05 6.90E-05 2.26E-04 1.95E-04 9.82E-05
8.51E-05
res: 1.37E-04 1.04E-04 7.16E-05 8.63E-05 7.71E-05 9.28E-05 1.35E-04
1.35E-04
res: 9.91E-05 9.53E-05 9.65E-05 1.15E-04 1.28E-04 1.81E-04 1.64E-04
3.08E-04
ene: -3.09E-01 -2.86E-01 -1.70E-01 -1.60E-01 -1.04E-01 -9.03E-02 -2.76E-02
-2.39E-02
ene: -2.19E-02 -2.08E-02 -1.40E-02 -1.35E-02 1.22E-05 7.03E-04 2.70E-03
6.85E-03
ene: 1.32E-02 1.39E-02 2.77E-02 2.93E-02 3.18E-02 3.28E-02 4.05E-02
4.30E-02
ene: 4.77E-02 5.01E-02 1.44E-01 1.45E-01 1.70E-01 1.85E-01 2.70E-01
2.80E-01
ene: 2.89E-01 2.94E-01 3.01E-01 3.17E-01 3.38E-01 3.62E-01 3.71E-01
3.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4656
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0922E-01 -2.8631E-01 -1.6961E-01 -1.6003E-01 -1.0448E-01 -9.0272E-02
-2.7599E-02 -2.3862E-02 -2.1862E-02 -2.0770E-02 -1.3989E-02 -1.3470E-02
1.2162E-05 7.0258E-04 2.6990E-03 6.8508E-03 1.3229E-02 1.3877E-02
2.7653E-02 2.9323E-02 3.1834E-02 3.2778E-02 4.0545E-02 4.2990E-02
4.7668E-02 5.0113E-02 1.4415E-01 1.4508E-01 1.6961E-01 1.8534E-01
2.6951E-01 2.7992E-01 2.8881E-01 2.9359E-01 3.0125E-01 3.1726E-01
3.3837E-01 3.6187E-01 3.7060E-01 3.8387E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 9.19E-05 4.20E-05 1.12E-04 5.84E-05 9.50E-05 1.38E-04 8.94E-05
8.18E-05
res: 7.17E-05 1.67E-04 9.92E-05 1.67E-04 8.25E-05 7.05E-05 8.84E-05
1.45E-04
res: 1.23E-04 7.89E-05 1.60E-04 1.45E-04 1.65E-04 4.75E-05 3.14E-05
1.83E-04
res: 1.51E-04 1.96E-04 1.20E-04 7.91E-05 6.15E-05 1.14E-04 1.01E-04
9.43E-05
res: 1.11E-04 1.06E-04 1.02E-04 1.11E-04 1.04E-04 1.25E-04 9.64E-05
3.26E-04
ene: -3.31E-01 -2.17E-01 -1.56E-01 -1.44E-01 -9.78E-02 -8.38E-02 -5.31E-02
-4.34E-02
ene: -3.30E-02 -1.99E-02 -1.86E-02 -1.36E-02 -9.06E-03 -4.66E-03 -2.34E-03
4.69E-03
ene: 1.13E-02 1.60E-02 2.24E-02 2.51E-02 2.73E-02 4.50E-02 4.98E-02
5.43E-02
ene: 6.79E-02 7.31E-02 7.94E-02 8.90E-02 1.53E-01 1.58E-01 1.82E-01
2.10E-01
ene: 2.46E-01 2.96E-01 3.13E-01 3.43E-01 3.56E-01 3.89E-01 3.98E-01
4.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4668
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3101E-01 -2.1712E-01 -1.5564E-01 -1.4365E-01 -9.7849E-02 -8.3759E-02
-5.3149E-02 -4.3422E-02 -3.2992E-02 -1.9935E-02 -1.8607E-02 -1.3613E-02
-9.0621E-03 -4.6552E-03 -2.3382E-03 4.6918E-03 1.1250E-02 1.6013E-02
2.2409E-02 2.5116E-02 2.7337E-02 4.4977E-02 4.9826E-02 5.4270E-02
6.7917E-02 7.3133E-02 7.9386E-02 8.9012E-02 1.5271E-01 1.5826E-01
1.8217E-01 2.0972E-01 2.4552E-01 2.9605E-01 3.1343E-01 3.4319E-01
3.5650E-01 3.8871E-01 3.9782E-01 4.2790E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 9.18E-05 4.46E-05 9.24E-05 1.02E-04 6.71E-05 1.35E-04 1.10E-04
7.68E-05
res: 1.09E-04 1.07E-04 9.32E-05 1.73E-04 7.77E-05 1.15E-04 8.65E-05
1.33E-04
res: 1.41E-04 7.59E-05 1.48E-04 1.62E-04 9.24E-05 1.29E-04 5.54E-05
1.69E-04
res: 1.43E-04 1.28E-04 1.63E-04 1.15E-04 1.19E-04 8.64E-05 9.61E-05
1.07E-04
res: 1.05E-04 9.29E-05 9.08E-05 1.01E-04 1.27E-04 1.06E-04 8.45E-05
2.68E-04
ene: -3.25E-01 -2.27E-01 -1.64E-01 -1.46E-01 -9.61E-02 -6.62E-02 -5.71E-02
-5.11E-02
ene: -2.74E-02 -1.86E-02 -1.62E-02 -1.42E-02 -8.39E-03 -6.47E-03 -3.93E-03
6.72E-03
ene: 1.08E-02 1.34E-02 2.46E-02 2.64E-02 2.87E-02 3.96E-02 5.03E-02
5.09E-02
ene: 6.41E-02 7.08E-02 7.79E-02 9.26E-02 1.49E-01 1.81E-01 2.00E-01
2.19E-01
ene: 2.38E-01 2.88E-01 3.29E-01 3.36E-01 3.52E-01 3.89E-01 3.97E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4680
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2471E-01 -2.2708E-01 -1.6431E-01 -1.4593E-01 -9.6132E-02 -6.6187E-02
-5.7054E-02 -5.1125E-02 -2.7396E-02 -1.8554E-02 -1.6154E-02 -1.4237E-02
-8.3900E-03 -6.4732E-03 -3.9323E-03 6.7201E-03 1.0754E-02 1.3411E-02
2.4562E-02 2.6443E-02 2.8652E-02 3.9552E-02 5.0284E-02 5.0940E-02
6.4143E-02 7.0803E-02 7.7890E-02 9.2598E-02 1.4882E-01 1.8091E-01
1.9970E-01 2.1929E-01 2.3768E-01 2.8820E-01 3.2945E-01 3.3586E-01
3.5200E-01 3.8861E-01 3.9660E-01 4.2518E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 9.01E-05 6.16E-05 1.03E-04 1.13E-04 7.22E-05 9.03E-05 6.82E-05
1.19E-04
res: 1.24E-04 1.02E-04 1.07E-04 1.20E-04 1.89E-04 1.18E-04 1.16E-04
1.24E-04
res: 1.41E-04 8.28E-05 1.38E-04 1.06E-04 1.64E-04 1.56E-04 1.50E-04
1.26E-04
res: 1.17E-04 1.70E-04 1.21E-04 9.24E-05 1.26E-04 8.85E-05 9.32E-05
1.02E-04
res: 8.45E-05 1.12E-04 6.53E-05 1.09E-04 1.09E-04 1.50E-04 2.06E-04
2.10E-04
ene: -3.12E-01 -2.48E-01 -1.66E-01 -1.46E-01 -9.81E-02 -6.96E-02 -5.05E-02
-4.56E-02
ene: -2.64E-02 -2.20E-02 -1.53E-02 -1.27E-02 -8.38E-03 -5.52E-03 -2.12E-03
7.41E-03
ene: 1.02E-02 1.09E-02 2.45E-02 2.85E-02 3.18E-02 3.48E-02 4.51E-02
4.80E-02
ene: 5.49E-02 6.38E-02 9.01E-02 1.16E-01 1.36E-01 2.07E-01 2.11E-01
2.36E-01
ene: 2.46E-01 2.73E-01 3.12E-01 3.30E-01 3.75E-01 3.77E-01 3.97E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4692
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1236E-01 -2.4782E-01 -1.6592E-01 -1.4632E-01 -9.8056E-02 -6.9605E-02
-5.0501E-02 -4.5616E-02 -2.6362E-02 -2.2017E-02 -1.5253E-02 -1.2729E-02
-8.3785E-03 -5.5234E-03 -2.1160E-03 7.4069E-03 1.0200E-02 1.0870E-02
2.4474E-02 2.8462E-02 3.1789E-02 3.4817E-02 4.5082E-02 4.8048E-02
5.4911E-02 6.3756E-02 9.0128E-02 1.1636E-01 1.3568E-01 2.0677E-01
2.1125E-01 2.3566E-01 2.4593E-01 2.7258E-01 3.1242E-01 3.2997E-01
3.7462E-01 3.7701E-01 3.9713E-01 4.0229E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 8.54E-05 7.68E-05 1.09E-04 1.25E-04 8.25E-05 9.34E-05 4.78E-05
7.55E-05
res: 9.45E-05 1.05E-04 1.59E-04 1.38E-04 2.00E-04 1.68E-04 1.24E-04
9.96E-05
res: 1.31E-04 1.16E-04 1.29E-04 1.18E-04 1.77E-04 1.61E-04 1.03E-04
9.67E-05
res: 1.53E-04 1.58E-04 1.16E-04 1.21E-04 8.13E-05 8.57E-05 9.10E-05
8.92E-05
res: 1.04E-04 1.10E-04 7.77E-05 1.17E-04 9.73E-05 1.30E-04 5.64E-04
4.36E-04
ene: -2.94E-01 -2.72E-01 -1.60E-01 -1.51E-01 -9.41E-02 -8.32E-02 -4.23E-02
-3.61E-02
ene: -3.08E-02 -2.70E-02 -1.63E-02 -1.51E-02 -4.36E-03 -2.72E-03 9.54E-04
4.31E-03
ene: 1.06E-02 1.11E-02 2.43E-02 2.62E-02 3.48E-02 3.55E-02 4.02E-02
4.17E-02
ene: 5.56E-02 5.90E-02 1.05E-01 1.20E-01 1.54E-01 1.95E-01 2.21E-01
2.33E-01
ene: 2.60E-01 2.74E-01 3.13E-01 3.34E-01 3.50E-01 3.69E-01 4.09E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4704
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9449E-01 -2.7217E-01 -1.5969E-01 -1.5137E-01 -9.4104E-02 -8.3249E-02
-4.2316E-02 -3.6084E-02 -3.0848E-02 -2.7035E-02 -1.6265E-02 -1.5099E-02
-4.3573E-03 -2.7236E-03 9.5413E-04 4.3087E-03 1.0599E-02 1.1145E-02
2.4257E-02 2.6205E-02 3.4821E-02 3.5475E-02 4.0181E-02 4.1708E-02
5.5609E-02 5.9011E-02 1.0461E-01 1.2015E-01 1.5406E-01 1.9493E-01
2.2104E-01 2.3299E-01 2.5988E-01 2.7423E-01 3.1316E-01 3.3404E-01
3.4957E-01 3.6904E-01 4.0938E-01 4.1280E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 9.43E-05 4.45E-05 6.91E-05 6.45E-05 6.25E-05 1.05E-04 7.89E-05
8.43E-05
res: 1.20E-04 7.48E-05 1.50E-04 1.06E-04 6.72E-05 1.88E-04 1.09E-04
1.53E-04
res: 9.13E-05 1.36E-04 1.28E-04 1.94E-04 1.31E-04 1.03E-04 5.07E-05
1.87E-04
res: 1.61E-04 2.02E-04 1.03E-04 6.03E-05 1.16E-04 9.46E-05 1.29E-04
1.08E-04
res: 8.95E-05 1.01E-04 1.11E-04 1.09E-04 7.93E-05 8.56E-05 1.21E-04
1.54E-04
ene: -3.01E-01 -1.94E-01 -1.51E-01 -1.35E-01 -1.07E-01 -7.79E-02 -6.47E-02
-6.24E-02
ene: -3.70E-02 -2.70E-02 -2.07E-02 -1.89E-02 -1.22E-02 -3.71E-03 -5.75E-04
1.54E-03
ene: 1.23E-02 1.97E-02 2.35E-02 2.66E-02 3.93E-02 4.63E-02 5.03E-02
5.56E-02
ene: 6.09E-02 7.92E-02 8.22E-02 9.04E-02 1.21E-01 1.32E-01 1.69E-01
1.95E-01
ene: 2.11E-01 2.41E-01 2.64E-01 2.98E-01 3.12E-01 3.63E-01 3.94E-01
4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4716
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0064E-01 -1.9392E-01 -1.5118E-01 -1.3511E-01 -1.0746E-01 -7.7860E-02
-6.4662E-02 -6.2406E-02 -3.7001E-02 -2.7009E-02 -2.0739E-02 -1.8889E-02
-1.2159E-02 -3.7090E-03 -5.7541E-04 1.5375E-03 1.2340E-02 1.9661E-02
2.3530E-02 2.6579E-02 3.9301E-02 4.6349E-02 5.0340E-02 5.5605E-02
6.0850E-02 7.9178E-02 8.2181E-02 9.0424E-02 1.2073E-01 1.3224E-01
1.6932E-01 1.9492E-01 2.1090E-01 2.4095E-01 2.6437E-01 2.9797E-01
3.1209E-01 3.6266E-01 3.9375E-01 4.6791E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 9.44E-05 4.47E-05 6.59E-05 8.06E-05 6.34E-05 6.27E-05 8.39E-05
1.12E-04
res: 1.08E-04 9.43E-05 1.68E-04 1.45E-04 6.02E-05 1.65E-04 7.43E-05
9.72E-05
res: 1.45E-04 1.55E-04 1.19E-04 1.46E-04 1.26E-04 1.53E-04 8.20E-05
1.80E-04
res: 1.46E-04 1.17E-04 1.97E-04 1.12E-04 1.08E-04 1.06E-04 1.18E-04
1.07E-04
res: 9.95E-05 1.12E-04 1.07E-04 6.46E-05 1.00E-04 9.44E-05 1.24E-04
1.27E-04
ene: -2.95E-01 -2.03E-01 -1.51E-01 -1.43E-01 -1.00E-01 -7.39E-02 -7.10E-02
-6.49E-02
ene: -2.74E-02 -2.51E-02 -1.81E-02 -1.70E-02 -1.36E-02 -7.12E-03 -4.53E-03
-9.56E-04
ene: 1.22E-02 1.74E-02 2.64E-02 2.88E-02 3.71E-02 4.31E-02 4.84E-02
5.48E-02
ene: 6.31E-02 6.55E-02 7.88E-02 9.77E-02 1.14E-01 1.47E-01 1.67E-01
2.12E-01
ene: 2.24E-01 2.44E-01 2.70E-01 2.87E-01 3.37E-01 3.97E-01 4.03E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4728
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9460E-01 -2.0317E-01 -1.5065E-01 -1.4343E-01 -1.0006E-01 -7.3855E-02
-7.0959E-02 -6.4885E-02 -2.7369E-02 -2.5137E-02 -1.8082E-02 -1.6967E-02
-1.3605E-02 -7.1161E-03 -4.5342E-03 -9.5552E-04 1.2243E-02 1.7350E-02
2.6409E-02 2.8803E-02 3.7137E-02 4.3099E-02 4.8394E-02 5.4834E-02
6.3053E-02 6.5488E-02 7.8810E-02 9.7725E-02 1.1400E-01 1.4684E-01
1.6724E-01 2.1191E-01 2.2437E-01 2.4435E-01 2.6971E-01 2.8669E-01
3.3717E-01 3.9689E-01 4.0253E-01 4.1565E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 9.21E-05 5.62E-05 6.60E-05 7.48E-05 8.35E-05 8.27E-05 6.78E-05
1.09E-04
res: 9.76E-05 9.53E-05 1.30E-04 1.12E-04 1.46E-04 1.81E-04 1.16E-04
1.24E-04
res: 1.73E-04 1.26E-04 1.23E-04 1.19E-04 1.52E-04 1.68E-04 1.78E-04
1.36E-04
res: 1.76E-04 1.69E-04 1.88E-04 1.04E-04 9.53E-05 1.18E-04 1.17E-04
1.07E-04
res: 9.75E-05 1.14E-04 6.62E-05 8.90E-05 8.31E-05 1.09E-04 3.32E-04
1.59E-04
ene: -2.83E-01 -2.22E-01 -1.50E-01 -1.45E-01 -9.10E-02 -8.10E-02 -7.72E-02
-5.40E-02
ene: -3.03E-02 -2.20E-02 -1.81E-02 -1.76E-02 -1.38E-02 -7.58E-03 -3.65E-03
-2.69E-03
ene: 1.06E-02 1.21E-02 2.46E-02 2.78E-02 3.72E-02 4.13E-02 4.50E-02
4.74E-02
ene: 6.05E-02 6.92E-02 7.57E-02 1.02E-01 1.25E-01 1.57E-01 1.73E-01
2.05E-01
ene: 2.33E-01 2.55E-01 2.89E-01 3.21E-01 3.50E-01 3.78E-01 4.15E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4740
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8279E-01 -2.2215E-01 -1.5020E-01 -1.4455E-01 -9.0974E-02 -8.1016E-02
-7.7165E-02 -5.3998E-02 -3.0300E-02 -2.2040E-02 -1.8095E-02 -1.7631E-02
-1.3772E-02 -7.5768E-03 -3.6495E-03 -2.6917E-03 1.0595E-02 1.2077E-02
2.4558E-02 2.7840E-02 3.7222E-02 4.1255E-02 4.5017E-02 4.7390E-02
6.0541E-02 6.9234E-02 7.5718E-02 1.0170E-01 1.2530E-01 1.5657E-01
1.7289E-01 2.0511E-01 2.3277E-01 2.5490E-01 2.8853E-01 3.2112E-01
3.4978E-01 3.7813E-01 4.1548E-01 4.1853E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 8.71E-05 7.75E-05 7.34E-05 7.90E-05 7.88E-05 8.50E-05 7.07E-05
7.38E-05
res: 1.04E-04 1.05E-04 1.24E-04 1.39E-04 1.28E-04 1.31E-04 1.34E-04
1.31E-04
res: 1.74E-04 1.35E-04 1.30E-04 1.33E-04 1.88E-04 1.93E-04 1.77E-04
1.44E-04
res: 1.85E-04 1.81E-04 1.45E-04 1.17E-04 1.09E-04 1.17E-04 1.09E-04
1.03E-04
res: 9.48E-05 9.38E-05 7.40E-05 1.20E-04 8.08E-05 9.34E-05 1.31E-04
2.81E-04
ene: -2.66E-01 -2.45E-01 -1.47E-01 -1.45E-01 -8.97E-02 -8.74E-02 -6.62E-02
-4.88E-02
ene: -4.00E-02 -3.35E-02 -1.86E-02 -1.80E-02 -9.59E-03 -6.20E-03 6.70E-04
2.27E-03
ene: 6.42E-03 8.26E-03 2.14E-02 2.23E-02 4.00E-02 4.11E-02 4.32E-02
4.40E-02
ene: 6.30E-02 6.69E-02 8.12E-02 9.05E-02 1.54E-01 1.65E-01 1.78E-01
1.92E-01
ene: 2.32E-01 2.51E-01 3.23E-01 3.46E-01 3.64E-01 3.76E-01 3.90E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4752
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6579E-01 -2.4476E-01 -1.4725E-01 -1.4467E-01 -8.9694E-02 -8.7443E-02
-6.6180E-02 -4.8787E-02 -4.0043E-02 -3.3485E-02 -1.8619E-02 -1.8021E-02
-9.5911E-03 -6.1993E-03 6.7038E-04 2.2704E-03 6.4229E-03 8.2597E-03
2.1442E-02 2.2285E-02 4.0023E-02 4.1092E-02 4.3236E-02 4.3999E-02
6.3049E-02 6.6899E-02 8.1238E-02 9.0529E-02 1.5388E-01 1.6512E-01
1.7792E-01 1.9204E-01 2.3214E-01 2.5109E-01 3.2342E-01 3.4626E-01
3.6381E-01 3.7597E-01 3.9030E-01 4.3016E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 8.97E-05 8.07E-05 4.42E-05 4.63E-05 7.29E-05 7.74E-05 8.27E-05
7.72E-05
res: 7.07E-05 7.73E-05 1.16E-04 8.16E-05 5.32E-05 1.02E-04 8.71E-05
4.45E-05
res: 1.39E-04 1.29E-04 8.68E-05 1.04E-04 5.73E-05 7.62E-05 1.58E-04
1.39E-04
res: 1.55E-04 1.36E-04 1.02E-04 1.03E-04 9.66E-05 1.02E-04 1.41E-04
7.86E-05
res: 1.32E-04 9.41E-05 1.13E-04 9.27E-05 6.06E-05 8.00E-05 1.15E-04
1.06E-04
ene: -2.57E-01 -2.03E-01 -1.63E-01 -1.36E-01 -8.45E-02 -8.02E-02 -7.71E-02
-5.47E-02
ene: -4.31E-02 -3.87E-02 -2.98E-02 -2.35E-02 -1.23E-02 -9.68E-03 8.47E-04
1.64E-03
ene: 2.16E-02 2.64E-02 3.20E-02 3.56E-02 4.81E-02 4.94E-02 5.61E-02
5.76E-02
ene: 6.01E-02 6.64E-02 7.55E-02 8.68E-02 8.98E-02 1.03E-01 1.75E-01
2.06E-01
ene: 2.08E-01 2.22E-01 2.39E-01 2.54E-01 2.71E-01 3.03E-01 4.27E-01
4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4764
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5683E-01 -2.0261E-01 -1.6299E-01 -1.3616E-01 -8.4462E-02 -8.0199E-02
-7.7060E-02 -5.4698E-02 -4.3113E-02 -3.8669E-02 -2.9818E-02 -2.3549E-02
-1.2268E-02 -9.6835E-03 8.4703E-04 1.6431E-03 2.1597E-02 2.6359E-02
3.2040E-02 3.5562E-02 4.8077E-02 4.9396E-02 5.6131E-02 5.7639E-02
6.0063E-02 6.6413E-02 7.5549E-02 8.6848E-02 8.9770E-02 1.0299E-01
1.7536E-01 2.0615E-01 2.0815E-01 2.2235E-01 2.3908E-01 2.5382E-01
2.7069E-01 3.0281E-01 4.2702E-01 4.7304E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 8.99E-05 7.81E-05 4.05E-05 4.65E-05 7.86E-05 8.59E-05 7.91E-05
7.29E-05
res: 8.39E-05 8.25E-05 1.13E-04 8.90E-05 6.35E-05 1.05E-04 9.50E-05
8.19E-05
res: 1.28E-04 1.30E-04 1.40E-04 1.13E-04 1.03E-04 1.51E-04 1.39E-04
1.73E-04
res: 1.68E-04 1.46E-04 1.03E-04 1.07E-04 9.76E-05 9.58E-05 1.25E-04
1.28E-04
res: 7.34E-05 9.41E-05 1.06E-04 9.95E-05 7.09E-05 8.35E-05 1.13E-04
1.85E-04
ene: -2.51E-01 -1.98E-01 -1.71E-01 -1.42E-01 -8.92E-02 -7.90E-02 -7.28E-02
-6.20E-02
ene: -3.76E-02 -3.27E-02 -2.64E-02 -2.32E-02 -1.46E-02 -1.13E-02 -5.16E-03
-2.69E-03
ene: 1.89E-02 2.34E-02 3.07E-02 3.82E-02 4.95E-02 4.99E-02 5.21E-02
5.60E-02
ene: 5.81E-02 6.34E-02 6.69E-02 8.30E-02 1.06E-01 1.21E-01 1.61E-01
1.87E-01
ene: 2.17E-01 2.26E-01 2.48E-01 2.87E-01 2.96E-01 3.44E-01 4.30E-01
4.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4776
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5124E-01 -1.9793E-01 -1.7107E-01 -1.4249E-01 -8.9205E-02 -7.8994E-02
-7.2840E-02 -6.1973E-02 -3.7601E-02 -3.2662E-02 -2.6433E-02 -2.3211E-02
-1.4590E-02 -1.1260E-02 -5.1610E-03 -2.6881E-03 1.8894E-02 2.3364E-02
3.0690E-02 3.8203E-02 4.9491E-02 4.9883E-02 5.2119E-02 5.5962E-02
5.8142E-02 6.3431E-02 6.6938E-02 8.2985E-02 1.0620E-01 1.2068E-01
1.6145E-01 1.8672E-01 2.1743E-01 2.2609E-01 2.4800E-01 2.8716E-01
2.9576E-01 3.4383E-01 4.2991E-01 4.4677E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 8.76E-05 6.90E-05 5.62E-05 4.30E-05 8.53E-05 8.54E-05 8.90E-05
6.94E-05
res: 8.23E-05 8.46E-05 8.56E-05 8.65E-05 6.75E-05 9.47E-05 9.63E-05
1.08E-04
res: 1.29E-04 1.44E-04 1.58E-04 1.14E-04 1.30E-04 1.65E-04 1.66E-04
1.97E-04
res: 1.35E-04 1.56E-04 1.60E-04 1.18E-04 1.07E-04 1.08E-04 1.21E-04
1.17E-04
res: 8.36E-05 8.53E-05 1.03E-04 9.55E-05 7.57E-05 8.28E-05 1.62E-04
1.39E-04
ene: -2.40E-01 -1.89E-01 -1.87E-01 -1.52E-01 -9.17E-02 -7.97E-02 -6.94E-02
-6.64E-02
ene: -3.39E-02 -2.49E-02 -2.26E-02 -1.96E-02 -1.86E-02 -1.43E-02 -8.46E-03
-4.64E-03
ene: 1.36E-02 1.81E-02 2.36E-02 3.01E-02 4.95E-02 5.07E-02 5.18E-02
5.27E-02
ene: 5.93E-02 6.34E-02 6.72E-02 7.64E-02 1.27E-01 1.33E-01 1.50E-01
1.70E-01
ene: 2.22E-01 2.49E-01 2.80E-01 3.26E-01 3.40E-01 3.89E-01 3.93E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4788
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4039E-01 -1.8906E-01 -1.8697E-01 -1.5193E-01 -9.1651E-02 -7.9729E-02
-6.9367E-02 -6.6385E-02 -3.3914E-02 -2.4928E-02 -2.2572E-02 -1.9616E-02
-1.8593E-02 -1.4317E-02 -8.4636E-03 -4.6423E-03 1.3618E-02 1.8057E-02
2.3590E-02 3.0139E-02 4.9517E-02 5.0690E-02 5.1814E-02 5.2696E-02
5.9318E-02 6.3358E-02 6.7160E-02 7.6377E-02 1.2697E-01 1.3310E-01
1.5010E-01 1.7002E-01 2.2191E-01 2.4943E-01 2.8049E-01 3.2558E-01
3.4007E-01 3.8858E-01 3.9290E-01 4.2642E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 8.22E-05 7.09E-05 6.55E-05 4.61E-05 8.97E-05 8.68E-05 8.04E-05
7.60E-05
res: 7.37E-05 7.11E-05 8.84E-05 9.34E-05 7.74E-05 8.52E-05 9.42E-05
1.07E-04
res: 1.56E-04 1.72E-04 1.39E-04 1.05E-04 1.40E-04 1.52E-04 1.94E-04
2.13E-04
res: 1.32E-04 1.31E-04 1.55E-04 1.43E-04 1.20E-04 1.15E-04 1.21E-04
1.16E-04
res: 8.43E-05 8.65E-05 8.85E-05 8.41E-05 1.50E-04 1.02E-04 1.46E-04
1.95E-04
ene: -2.25E-01 -2.06E-01 -1.77E-01 -1.64E-01 -8.96E-02 -8.44E-02 -6.79E-02
-6.69E-02
ene: -2.99E-02 -2.57E-02 -2.05E-02 -1.84E-02 -1.77E-02 -1.13E-02 -7.14E-03
-3.61E-03
ene: 9.00E-03 1.21E-02 1.56E-02 1.92E-02 5.03E-02 5.11E-02 5.25E-02
5.31E-02
ene: 6.12E-02 6.35E-02 6.82E-02 7.14E-02 1.38E-01 1.38E-01 1.47E-01
1.57E-01
ene: 2.48E-01 2.85E-01 2.93E-01 3.35E-01 3.66E-01 3.91E-01 4.07E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4800
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2498E-01 -2.0636E-01 -1.7713E-01 -1.6396E-01 -8.9589E-02 -8.4447E-02
-6.7857E-02 -6.6892E-02 -2.9944E-02 -2.5716E-02 -2.0536E-02 -1.8449E-02
-1.7701E-02 -1.1300E-02 -7.1372E-03 -3.6101E-03 9.0047E-03 1.2150E-02
1.5595E-02 1.9153E-02 5.0269E-02 5.1061E-02 5.2535E-02 5.3134E-02
6.1249E-02 6.3472E-02 6.8227E-02 7.1443E-02 1.3806E-01 1.3837E-01
1.4690E-01 1.5656E-01 2.4801E-01 2.8521E-01 2.9299E-01 3.3468E-01
3.6554E-01 3.9099E-01 4.0743E-01 4.1425E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 8.43E-05 5.34E-05 1.08E-04 8.51E-05 1.16E-04 1.23E-04 9.63E-05
1.61E-04
res: 9.04E-05 1.30E-04 9.33E-05 1.81E-04 1.03E-04 7.08E-05 1.07E-04
3.42E-05
res: 1.15E-04 1.19E-04 1.36E-04 6.44E-05 1.02E-04 1.54E-04 1.46E-04
1.52E-05
res: 1.84E-04 1.03E-04 1.29E-04 5.98E-05 7.69E-05 1.39E-04 8.01E-05
9.75E-05
res: 1.07E-04 9.99E-05 1.33E-04 1.15E-04 9.00E-05 1.15E-04 1.53E-04
5.79E-04
ene: -3.41E-01 -2.47E-01 -1.65E-01 -1.42E-01 -1.09E-01 -7.26E-02 -4.40E-02
-2.98E-02
ene: -2.85E-02 -2.22E-02 -1.64E-02 -1.46E-02 -9.94E-03 -4.93E-03 1.98E-04
9.88E-03
ene: 1.70E-02 1.78E-02 2.18E-02 2.63E-02 2.93E-02 3.79E-02 4.83E-02
5.65E-02
ene: 6.14E-02 7.14E-02 8.26E-02 1.02E-01 1.54E-01 1.95E-01 2.09E-01
2.64E-01
ene: 2.88E-01 3.05E-01 3.22E-01 3.24E-01 3.75E-01 3.88E-01 4.02E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4812
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4103E-01 -2.4694E-01 -1.6525E-01 -1.4245E-01 -1.0874E-01 -7.2596E-02
-4.4007E-02 -2.9779E-02 -2.8480E-02 -2.2155E-02 -1.6407E-02 -1.4618E-02
-9.9375E-03 -4.9324E-03 1.9790E-04 9.8810E-03 1.7026E-02 1.7786E-02
2.1795E-02 2.6342E-02 2.9320E-02 3.7871E-02 4.8288E-02 5.6544E-02
6.1356E-02 7.1397E-02 8.2635E-02 1.0154E-01 1.5412E-01 1.9519E-01
2.0880E-01 2.6432E-01 2.8837E-01 3.0542E-01 3.2223E-01 3.2414E-01
3.7494E-01 3.8835E-01 4.0179E-01 4.1151E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 8.58E-05 4.51E-05 1.09E-04 1.19E-04 7.80E-05 1.59E-04 1.24E-04
9.73E-05
res: 1.18E-04 1.57E-04 1.06E-04 1.32E-04 8.70E-05 1.19E-04 1.15E-04
6.16E-05
res: 1.41E-04 1.42E-04 7.75E-05 1.66E-04 1.19E-04 1.08E-04 1.59E-04
5.48E-05
res: 1.41E-04 1.33E-04 1.28E-04 6.56E-05 9.17E-05 9.09E-05 1.27E-04
6.40E-05
res: 1.62E-04 1.32E-04 1.35E-04 8.13E-05 9.97E-05 1.28E-04 1.13E-04
4.63E-04
ene: -3.35E-01 -2.49E-01 -1.89E-01 -1.44E-01 -1.00E-01 -6.38E-02 -4.98E-02
-2.91E-02
ene: -2.75E-02 -1.78E-02 -1.50E-02 -1.25E-02 -9.23E-03 -6.14E-03 3.24E-03
1.00E-02
ene: 1.59E-02 1.84E-02 2.54E-02 2.62E-02 3.10E-02 3.76E-02 4.49E-02
5.36E-02
ene: 5.58E-02 6.86E-02 9.02E-02 1.12E-01 1.56E-01 2.08E-01 2.27E-01
2.58E-01
ene: 2.85E-01 3.00E-01 3.17E-01 3.19E-01 3.55E-01 3.79E-01 3.87E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4824
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3470E-01 -2.4889E-01 -1.8932E-01 -1.4408E-01 -1.0004E-01 -6.3807E-02
-4.9773E-02 -2.9085E-02 -2.7532E-02 -1.7810E-02 -1.5030E-02 -1.2487E-02
-9.2300E-03 -6.1396E-03 3.2408E-03 1.0049E-02 1.5884E-02 1.8370E-02
2.5399E-02 2.6191E-02 3.0995E-02 3.7628E-02 4.4942E-02 5.3583E-02
5.5777E-02 6.8559E-02 9.0249E-02 1.1239E-01 1.5601E-01 2.0756E-01
2.2659E-01 2.5804E-01 2.8525E-01 2.9971E-01 3.1655E-01 3.1908E-01
3.5482E-01 3.7919E-01 3.8722E-01 4.1514E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 8.28E-05 4.91E-05 1.14E-04 1.12E-04 9.27E-05 1.32E-04 1.67E-04
6.31E-05
res: 1.18E-04 1.57E-04 1.23E-04 1.47E-04 8.49E-05 1.42E-04 1.06E-04
1.17E-04
res: 1.50E-04 1.25E-04 8.45E-05 2.04E-04 7.30E-05 9.75E-05 1.12E-04
1.23E-04
res: 1.09E-04 1.47E-04 1.05E-04 7.02E-05 1.12E-04 9.33E-05 9.44E-05
6.43E-05
res: 1.40E-04 1.45E-04 1.33E-04 6.98E-05 1.28E-04 1.91E-04 1.51E-04
1.44E-04
ene: -3.22E-01 -2.61E-01 -1.99E-01 -1.58E-01 -9.54E-02 -6.30E-02 -4.38E-02
-2.68E-02
ene: -2.30E-02 -1.79E-02 -1.57E-02 -1.22E-02 -5.90E-03 -2.63E-03 5.68E-03
9.76E-03
ene: 1.51E-02 2.08E-02 2.68E-02 2.86E-02 3.31E-02 3.62E-02 4.25E-02
4.77E-02
ene: 5.06E-02 5.74E-02 1.11E-01 1.30E-01 1.76E-01 1.98E-01 2.51E-01
2.55E-01
ene: 2.87E-01 2.91E-01 3.02E-01 3.08E-01 3.37E-01 3.60E-01 3.80E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4836
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2228E-01 -2.6093E-01 -1.9924E-01 -1.5810E-01 -9.5382E-02 -6.3013E-02
-4.3821E-02 -2.6804E-02 -2.2976E-02 -1.7911E-02 -1.5653E-02 -1.2190E-02
-5.9047E-03 -2.6314E-03 5.6768E-03 9.7593E-03 1.5091E-02 2.0847E-02
2.6848E-02 2.8648E-02 3.3067E-02 3.6238E-02 4.2536E-02 4.7746E-02
5.0587E-02 5.7363E-02 1.1069E-01 1.3046E-01 1.7618E-01 1.9766E-01
2.5082E-01 2.5545E-01 2.8681E-01 2.9085E-01 3.0242E-01 3.0787E-01
3.3679E-01 3.6035E-01 3.8033E-01 3.9961E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 7.43E-05 6.46E-05 1.07E-04 1.10E-04 1.16E-04 1.23E-04 1.45E-04
7.56E-05
res: 8.78E-05 1.01E-04 1.96E-04 1.72E-04 7.41E-05 1.03E-04 1.36E-04
1.55E-04
res: 1.56E-04 1.43E-04 5.12E-05 7.98E-05 1.54E-04 1.30E-04 9.14E-05
9.65E-05
res: 1.04E-04 1.35E-04 9.45E-05 7.54E-05 8.03E-05 1.06E-04 1.13E-04
9.59E-05
res: 1.09E-04 5.00E-05 1.65E-04 1.58E-04 1.23E-04 1.21E-04 4.32E-04
4.06E-04
ene: -3.04E-01 -2.83E-01 -1.92E-01 -1.76E-01 -8.72E-02 -7.59E-02 -2.93E-02
-2.39E-02
ene: -2.08E-02 -2.02E-02 -1.85E-02 -1.47E-02 -4.86E-04 2.81E-03 4.54E-03
6.77E-03
ene: 1.97E-02 2.31E-02 2.77E-02 2.96E-02 3.32E-02 3.40E-02 4.08E-02
4.25E-02
ene: 4.69E-02 5.01E-02 1.46E-01 1.52E-01 1.76E-01 1.81E-01 2.51E-01
2.59E-01
ene: 2.81E-01 2.83E-01 3.01E-01 3.05E-01 3.35E-01 3.49E-01 3.76E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4848
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0442E-01 -2.8257E-01 -1.9183E-01 -1.7615E-01 -8.7229E-02 -7.5904E-02
-2.9272E-02 -2.3878E-02 -2.0780E-02 -2.0173E-02 -1.8470E-02 -1.4669E-02
-4.8630E-04 2.8099E-03 4.5378E-03 6.7653E-03 1.9730E-02 2.3086E-02
2.7743E-02 2.9601E-02 3.3171E-02 3.3971E-02 4.0848E-02 4.2451E-02
4.6938E-02 5.0073E-02 1.4555E-01 1.5243E-01 1.7584E-01 1.8147E-01
2.5103E-01 2.5891E-01 2.8120E-01 2.8332E-01 3.0050E-01 3.0511E-01
3.3504E-01 3.4856E-01 3.7623E-01 4.0502E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 9.13E-05 4.80E-05 9.43E-05 7.67E-05 1.10E-04 1.26E-04 7.94E-05
9.29E-05
res: 1.03E-04 9.11E-05 2.05E-04 1.87E-04 8.20E-05 1.06E-04 7.51E-05
9.72E-05
res: 9.98E-05 1.52E-04 1.42E-04 1.23E-04 1.02E-04 7.70E-05 1.04E-04
1.29E-04
res: 1.64E-04 1.26E-04 1.42E-04 1.06E-04 9.93E-05 1.04E-04 1.01E-04
1.10E-04
res: 1.14E-04 1.26E-04 1.18E-04 9.81E-05 1.06E-04 7.16E-05 1.16E-04
3.35E-04
ene: -3.26E-01 -2.34E-01 -1.54E-01 -1.36E-01 -1.04E-01 -6.46E-02 -5.40E-02
-4.16E-02
ene: -3.49E-02 -3.00E-02 -2.08E-02 -1.55E-02 -8.72E-03 -3.68E-03 -1.89E-03
5.64E-03
ene: 1.15E-02 1.52E-02 1.78E-02 2.84E-02 2.87E-02 4.66E-02 4.89E-02
5.27E-02
ene: 6.91E-02 7.83E-02 7.89E-02 8.64E-02 1.45E-01 1.67E-01 2.03E-01
2.13E-01
ene: 2.51E-01 2.86E-01 3.06E-01 3.25E-01 3.64E-01 3.71E-01 3.95E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4860
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2563E-01 -2.3398E-01 -1.5399E-01 -1.3628E-01 -1.0403E-01 -6.4579E-02
-5.4031E-02 -4.1572E-02 -3.4876E-02 -3.0023E-02 -2.0805E-02 -1.5523E-02
-8.7246E-03 -3.6800E-03 -1.8918E-03 5.6410E-03 1.1516E-02 1.5238E-02
1.7768E-02 2.8409E-02 2.8692E-02 4.6602E-02 4.8883E-02 5.2747E-02
6.9099E-02 7.8334E-02 7.8850E-02 8.6353E-02 1.4500E-01 1.6679E-01
2.0252E-01 2.1346E-01 2.5097E-01 2.8595E-01 3.0609E-01 3.2459E-01
3.6442E-01 3.7117E-01 3.9532E-01 4.3044E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 9.13E-05 4.27E-05 8.97E-05 1.07E-04 8.07E-05 1.21E-04 1.24E-04
7.34E-05
res: 1.21E-04 1.37E-04 1.48E-04 1.75E-04 1.00E-04 1.04E-04 9.49E-05
1.00E-04
res: 1.22E-04 1.29E-04 1.54E-04 1.26E-04 1.12E-04 1.31E-04 6.68E-05
1.83E-04
res: 1.27E-04 1.32E-04 1.73E-04 1.23E-04 1.17E-04 9.77E-05 9.16E-05
9.60E-05
res: 9.86E-05 1.15E-04 1.21E-04 1.11E-04 8.40E-05 1.00E-04 2.91E-04
1.61E-03
ene: -3.19E-01 -2.36E-01 -1.77E-01 -1.38E-01 -9.13E-02 -6.36E-02 -5.66E-02
-4.55E-02
ene: -2.92E-02 -2.69E-02 -1.65E-02 -1.46E-02 -8.68E-03 -6.55E-03 -2.42E-03
7.68E-03
ene: 1.17E-02 1.45E-02 2.23E-02 2.89E-02 3.03E-02 4.32E-02 4.84E-02
5.01E-02
ene: 5.93E-02 8.02E-02 8.61E-02 9.35E-02 1.55E-01 1.58E-01 1.96E-01
2.37E-01
ene: 2.49E-01 2.77E-01 3.20E-01 3.41E-01 3.49E-01 3.79E-01 4.00E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4872
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1942E-01 -2.3610E-01 -1.7674E-01 -1.3802E-01 -9.1279E-02 -6.3605E-02
-5.6555E-02 -4.5546E-02 -2.9225E-02 -2.6932E-02 -1.6486E-02 -1.4564E-02
-8.6822E-03 -6.5475E-03 -2.4198E-03 7.6752E-03 1.1665E-02 1.4478E-02
2.2326E-02 2.8909E-02 3.0276E-02 4.3207E-02 4.8437E-02 5.0052E-02
5.9341E-02 8.0187E-02 8.6059E-02 9.3469E-02 1.5482E-01 1.5779E-01
1.9637E-01 2.3705E-01 2.4933E-01 2.7725E-01 3.2014E-01 3.4092E-01
3.4927E-01 3.7855E-01 4.0017E-01 4.0981E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 8.80E-05 5.79E-05 1.00E-04 1.15E-04 8.21E-05 9.82E-05 1.19E-04
8.53E-05
res: 1.02E-04 1.45E-04 1.30E-04 1.99E-04 1.25E-04 1.10E-04 1.17E-04
1.05E-04
res: 1.28E-04 1.26E-04 1.51E-04 1.37E-04 1.05E-04 1.08E-04 1.10E-04
1.51E-04
res: 1.44E-04 1.83E-04 1.25E-04 9.90E-05 1.26E-04 1.05E-04 8.99E-05
8.83E-05
res: 9.02E-05 1.12E-04 1.04E-04 1.29E-04 1.06E-04 1.05E-04 1.50E-04
2.91E-04
ene: -3.07E-01 -2.48E-01 -1.86E-01 -1.50E-01 -8.61E-02 -6.48E-02 -5.14E-02
-4.38E-02
ene: -2.95E-02 -2.42E-02 -1.75E-02 -1.26E-02 -9.13E-03 -2.98E-03 9.73E-04
8.86E-03
ene: 1.08E-02 1.67E-02 2.51E-02 2.99E-02 3.20E-02 3.87E-02 4.31E-02
4.71E-02
ene: 5.43E-02 7.02E-02 9.75E-02 1.17E-01 1.42E-01 1.80E-01 1.98E-01
2.28E-01
ene: 2.62E-01 2.88E-01 3.12E-01 3.32E-01 3.55E-01 3.83E-01 3.86E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4884
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0727E-01 -2.4779E-01 -1.8633E-01 -1.4977E-01 -8.6070E-02 -6.4842E-02
-5.1397E-02 -4.3846E-02 -2.9520E-02 -2.4162E-02 -1.7510E-02 -1.2640E-02
-9.1311E-03 -2.9803E-03 9.7273E-04 8.8552E-03 1.0751E-02 1.6663E-02
2.5058E-02 2.9917E-02 3.2037E-02 3.8714E-02 4.3102E-02 4.7105E-02
5.4288E-02 7.0230E-02 9.7532E-02 1.1734E-01 1.4199E-01 1.7999E-01
1.9846E-01 2.2759E-01 2.6238E-01 2.8753E-01 3.1230E-01 3.3168E-01
3.5506E-01 3.8293E-01 3.8608E-01 4.0495E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 8.03E-05 7.25E-05 1.06E-04 1.10E-04 9.97E-05 1.04E-04 6.81E-05
9.69E-05
res: 9.98E-05 1.22E-04 1.69E-04 1.53E-04 1.33E-04 1.27E-04 1.05E-04
1.25E-04
res: 1.31E-04 1.25E-04 1.25E-04 1.19E-04 1.39E-04 1.50E-04 9.88E-05
1.03E-04
res: 1.80E-04 1.81E-04 1.19E-04 1.16E-04 9.15E-05 9.72E-05 8.61E-05
1.06E-04
res: 8.91E-05 1.14E-04 8.59E-05 9.79E-05 1.80E-04 8.39E-05 2.59E-04
1.34E-04
ene: -2.90E-01 -2.69E-01 -1.80E-01 -1.66E-01 -8.07E-02 -7.31E-02 -4.21E-02
-3.89E-02
ene: -3.14E-02 -2.72E-02 -1.87E-02 -1.67E-02 -2.76E-03 1.27E-03 4.04E-03
6.71E-03
ene: 1.40E-02 1.89E-02 2.33E-02 2.86E-02 3.35E-02 3.62E-02 3.91E-02
4.17E-02
ene: 5.63E-02 6.16E-02 1.11E-01 1.27E-01 1.54E-01 1.85E-01 2.06E-01
2.18E-01
ene: 2.63E-01 2.81E-01 3.07E-01 3.36E-01 3.53E-01 3.64E-01 4.10E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4896
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8984E-01 -2.6863E-01 -1.7978E-01 -1.6559E-01 -8.0739E-02 -7.3072E-02
-4.2050E-02 -3.8910E-02 -3.1380E-02 -2.7200E-02 -1.8690E-02 -1.6658E-02
-2.7625E-03 1.2703E-03 4.0440E-03 6.7101E-03 1.3980E-02 1.8856E-02
2.3280E-02 2.8582E-02 3.3457E-02 3.6170E-02 3.9122E-02 4.1703E-02
5.6311E-02 6.1621E-02 1.1128E-01 1.2654E-01 1.5365E-01 1.8468E-01
2.0587E-01 2.1783E-01 2.6298E-01 2.8134E-01 3.0714E-01 3.3595E-01
3.5323E-01 3.6416E-01 4.0953E-01 4.1403E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 9.24E-05 5.02E-05 7.16E-05 5.94E-05 1.00E-04 8.44E-05 7.51E-05
8.96E-05
res: 9.26E-05 1.23E-04 1.90E-04 9.20E-05 7.23E-05 1.74E-04 9.20E-05
1.03E-04
res: 1.10E-04 1.46E-04 1.49E-04 1.51E-04 1.67E-04 8.02E-05 9.03E-05
1.69E-04
res: 1.13E-04 2.01E-04 9.82E-05 9.77E-05 1.18E-04 1.24E-04 1.10E-04
9.77E-05
res: 1.05E-04 1.06E-04 1.08E-04 1.04E-04 7.66E-05 1.08E-04 1.66E-04
1.04E-04
ene: -2.95E-01 -2.09E-01 -1.47E-01 -1.36E-01 -1.02E-01 -7.98E-02 -6.58E-02
-5.57E-02
ene: -3.36E-02 -3.10E-02 -2.02E-02 -1.85E-02 -1.13E-02 -2.71E-03 -1.52E-03
1.21E-03
ene: 1.25E-02 1.69E-02 1.90E-02 2.99E-02 3.62E-02 4.78E-02 5.03E-02
5.40E-02
ene: 6.95E-02 7.25E-02 7.98E-02 8.70E-02 1.15E-01 1.36E-01 1.91E-01
2.01E-01
ene: 2.24E-01 2.38E-01 2.63E-01 2.80E-01 3.38E-01 3.45E-01 3.90E-01
4.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4908
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9549E-01 -2.0908E-01 -1.4750E-01 -1.3632E-01 -1.0176E-01 -7.9766E-02
-6.5840E-02 -5.5661E-02 -3.3606E-02 -3.1005E-02 -2.0202E-02 -1.8524E-02
-1.1317E-02 -2.7061E-03 -1.5179E-03 1.2066E-03 1.2467E-02 1.6862E-02
1.9014E-02 2.9873E-02 3.6226E-02 4.7779E-02 5.0253E-02 5.4018E-02
6.9494E-02 7.2508E-02 7.9778E-02 8.6963E-02 1.1515E-01 1.3650E-01
1.9071E-01 2.0143E-01 2.2380E-01 2.3817E-01 2.6269E-01 2.7993E-01
3.3750E-01 3.4538E-01 3.8985E-01 4.4979E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 9.16E-05 4.45E-05 7.32E-05 8.24E-05 8.37E-05 8.72E-05 7.81E-05
9.41E-05
res: 9.79E-05 1.18E-04 1.55E-04 1.77E-04 7.87E-05 1.58E-04 8.61E-05
1.15E-04
res: 1.16E-04 1.44E-04 1.42E-04 1.34E-04 1.63E-04 1.23E-04 1.14E-04
1.79E-04
res: 1.44E-04 1.67E-04 1.65E-04 1.33E-04 1.09E-04 1.10E-04 9.99E-05
1.08E-04
res: 1.08E-04 1.02E-04 1.15E-04 9.29E-05 8.97E-05 1.09E-04 1.00E-04
2.03E-04
ene: -2.90E-01 -2.11E-01 -1.56E-01 -1.44E-01 -9.52E-02 -7.86E-02 -6.72E-02
-5.89E-02
ene: -3.37E-02 -2.54E-02 -1.70E-02 -1.66E-02 -1.37E-02 -7.73E-03 -1.53E-03
1.61E-03
ene: 1.29E-02 1.52E-02 2.35E-02 3.15E-02 3.54E-02 4.51E-02 4.62E-02
5.37E-02
ene: 6.01E-02 7.39E-02 7.80E-02 9.81E-02 1.19E-01 1.44E-01 1.80E-01
2.00E-01
ene: 2.19E-01 2.60E-01 2.88E-01 3.06E-01 3.15E-01 3.56E-01 4.01E-01
4.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4920
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8955E-01 -2.1149E-01 -1.5620E-01 -1.4413E-01 -9.5192E-02 -7.8620E-02
-6.7185E-02 -5.8939E-02 -3.3746E-02 -2.5426E-02 -1.6977E-02 -1.6645E-02
-1.3740E-02 -7.7330E-03 -1.5348E-03 1.6130E-03 1.2916E-02 1.5211E-02
2.3519E-02 3.1527E-02 3.5396E-02 4.5115E-02 4.6191E-02 5.3707E-02
6.0102E-02 7.3910E-02 7.7982E-02 9.8132E-02 1.1889E-01 1.4439E-01
1.7993E-01 2.0004E-01 2.1927E-01 2.6013E-01 2.8821E-01 3.0642E-01
3.1550E-01 3.5566E-01 4.0141E-01 4.3705E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 8.98E-05 5.20E-05 7.78E-05 7.90E-05 9.48E-05 8.38E-05 7.62E-05
1.07E-04
res: 9.82E-05 1.35E-04 1.14E-04 1.14E-04 9.47E-05 1.81E-04 1.07E-04
1.39E-04
res: 1.15E-04 1.32E-04 1.17E-04 1.07E-04 1.50E-04 1.56E-04 1.70E-04
1.74E-04
res: 1.94E-04 2.06E-04 1.47E-04 9.26E-05 1.06E-04 1.19E-04 1.02E-04
1.04E-04
res: 1.03E-04 1.08E-04 8.73E-05 9.92E-05 9.89E-05 9.89E-05 1.38E-04
9.64E-05
ene: -2.78E-01 -2.22E-01 -1.64E-01 -1.46E-01 -9.70E-02 -8.30E-02 -6.09E-02
-5.62E-02
ene: -3.82E-02 -2.51E-02 -1.80E-02 -1.55E-02 -1.25E-02 -7.66E-03 8.44E-04
4.58E-03
ene: 8.95E-03 1.50E-02 2.44E-02 3.02E-02 3.49E-02 4.17E-02 4.26E-02
4.78E-02
ene: 5.92E-02 7.12E-02 8.23E-02 1.08E-01 1.25E-01 1.47E-01 1.82E-01
2.07E-01
ene: 2.24E-01 2.74E-01 2.99E-01 3.29E-01 3.37E-01 3.70E-01 3.84E-01
3.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4932
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7797E-01 -2.2247E-01 -1.6415E-01 -1.4582E-01 -9.6957E-02 -8.3009E-02
-6.0921E-02 -5.6195E-02 -3.8158E-02 -2.5109E-02 -1.7969E-02 -1.5462E-02
-1.2541E-02 -7.6602E-03 8.4413E-04 4.5799E-03 8.9502E-03 1.4979E-02
2.4427E-02 3.0231E-02 3.4879E-02 4.1737E-02 4.2644E-02 4.7814E-02
5.9198E-02 7.1213E-02 8.2317E-02 1.0835E-01 1.2505E-01 1.4683E-01
1.8186E-01 2.0691E-01 2.2399E-01 2.7425E-01 2.9903E-01 3.2919E-01
3.3712E-01 3.7041E-01 3.8378E-01 3.9073E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 8.45E-05 6.59E-05 7.98E-05 7.82E-05 8.81E-05 8.37E-05 7.47E-05
1.00E-04
res: 1.06E-04 1.26E-04 1.16E-04 1.27E-04 1.46E-04 1.33E-04 1.06E-04
1.12E-04
res: 1.38E-04 1.44E-04 1.35E-04 1.20E-04 1.83E-04 1.82E-04 1.55E-04
1.47E-04
res: 2.21E-04 2.13E-04 1.32E-04 1.08E-04 1.25E-04 1.29E-04 8.51E-05
9.10E-05
res: 1.08E-04 1.06E-04 7.38E-05 8.82E-05 1.02E-04 1.05E-04 4.12E-04
6.04E-04
ene: -2.61E-01 -2.42E-01 -1.60E-01 -1.52E-01 -9.62E-02 -9.05E-02 -5.45E-02
-4.76E-02
ene: -4.41E-02 -3.41E-02 -1.90E-02 -1.83E-02 -6.05E-03 -2.62E-04 4.04E-03
4.49E-03
ene: 7.04E-03 1.16E-02 2.14E-02 2.49E-02 3.76E-02 4.00E-02 4.23E-02
4.37E-02
ene: 6.21E-02 6.64E-02 8.99E-02 9.89E-02 1.42E-01 1.47E-01 1.93E-01
2.19E-01
ene: 2.31E-01 2.57E-01 3.08E-01 3.39E-01 3.55E-01 3.63E-01 4.05E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4944
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6146E-01 -2.4163E-01 -1.6019E-01 -1.5182E-01 -9.6181E-02 -9.0459E-02
-5.4470E-02 -4.7649E-02 -4.4106E-02 -3.4113E-02 -1.8969E-02 -1.8261E-02
-6.0485E-03 -2.6158E-04 4.0394E-03 4.4944E-03 7.0361E-03 1.1650E-02
2.1403E-02 2.4859E-02 3.7596E-02 3.9958E-02 4.2270E-02 4.3742E-02
6.2147E-02 6.6423E-02 8.9890E-02 9.8938E-02 1.4203E-01 1.4718E-01
1.9301E-01 2.1869E-01 2.3091E-01 2.5700E-01 3.0825E-01 3.3916E-01
3.5491E-01 3.6313E-01 4.0533E-01 4.1669E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 8.82E-05 7.78E-05 5.52E-05 4.82E-05 7.30E-05 6.74E-05 9.89E-05
7.89E-05
res: 7.56E-05 8.54E-05 1.05E-04 9.37E-05 6.03E-05 9.36E-05 9.92E-05
5.90E-05
res: 1.29E-04 1.17E-04 1.30E-04 1.28E-04 1.23E-04 7.61E-05 1.43E-04
1.32E-04
res: 1.31E-04 1.54E-04 1.31E-04 9.22E-05 1.03E-04 1.11E-04 9.83E-05
1.29E-04
res: 1.14E-04 1.04E-04 9.34E-05 1.02E-04 7.62E-05 1.05E-04 1.01E-04
9.15E-05
ene: -2.52E-01 -1.98E-01 -1.75E-01 -1.42E-01 -8.99E-02 -8.59E-02 -7.00E-02
-4.82E-02
ene: -4.20E-02 -3.63E-02 -2.55E-02 -2.18E-02 -1.11E-02 -8.03E-03 1.03E-03
1.65E-03
ene: 1.69E-02 2.18E-02 3.34E-02 3.89E-02 4.51E-02 4.61E-02 5.71E-02
5.87E-02
ene: 6.11E-02 6.40E-02 7.26E-02 8.14E-02 9.32E-02 1.11E-01 1.86E-01
1.91E-01
ene: 2.02E-01 2.19E-01 2.51E-01 2.76E-01 2.94E-01 3.31E-01 3.71E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4956
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5207E-01 -1.9850E-01 -1.7506E-01 -1.4193E-01 -8.9899E-02 -8.5881E-02
-7.0033E-02 -4.8209E-02 -4.2027E-02 -3.6254E-02 -2.5457E-02 -2.1806E-02
-1.1064E-02 -8.0323E-03 1.0271E-03 1.6459E-03 1.6944E-02 2.1820E-02
3.3367E-02 3.8855E-02 4.5069E-02 4.6110E-02 5.7141E-02 5.8734E-02
6.1111E-02 6.4015E-02 7.2632E-02 8.1431E-02 9.3246E-02 1.1072E-01
1.8643E-01 1.9089E-01 2.0192E-01 2.1888E-01 2.5100E-01 2.7648E-01
2.9409E-01 3.3112E-01 3.7130E-01 4.1768E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 8.64E-05 7.31E-05 5.09E-05 4.79E-05 8.13E-05 7.81E-05 9.83E-05
7.23E-05
res: 9.04E-05 8.80E-05 9.89E-05 8.16E-05 7.36E-05 8.30E-05 1.17E-04
8.54E-05
res: 1.27E-04 1.18E-04 1.36E-04 1.07E-04 1.44E-04 1.39E-04 1.26E-04
1.91E-04
res: 1.39E-04 1.63E-04 1.49E-04 1.48E-04 1.09E-04 1.10E-04 1.14E-04
1.11E-04
res: 8.52E-05 1.01E-04 1.08E-04 8.84E-05 9.19E-05 1.33E-04 1.07E-04
1.33E-04
ene: -2.47E-01 -1.94E-01 -1.78E-01 -1.47E-01 -9.98E-02 -8.77E-02 -6.56E-02
-5.27E-02
ene: -4.48E-02 -2.96E-02 -2.42E-02 -1.92E-02 -1.34E-02 -1.13E-02 -1.49E-03
-6.62E-04
ene: 1.70E-02 2.18E-02 3.04E-02 3.80E-02 4.56E-02 4.68E-02 5.06E-02
5.47E-02
ene: 5.93E-02 6.34E-02 6.80E-02 7.83E-02 1.09E-01 1.30E-01 1.83E-01
1.88E-01
ene: 2.14E-01 2.29E-01 2.55E-01 2.71E-01 3.24E-01 3.72E-01 3.78E-01
4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4968
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4660E-01 -1.9399E-01 -1.7795E-01 -1.4734E-01 -9.9779E-02 -8.7741E-02
-6.5626E-02 -5.2675E-02 -4.4776E-02 -2.9574E-02 -2.4241E-02 -1.9248E-02
-1.3437E-02 -1.1303E-02 -1.4917E-03 -6.6163E-04 1.6982E-02 2.1787E-02
3.0434E-02 3.7991E-02 4.5588E-02 4.6816E-02 5.0555E-02 5.4686E-02
5.9322E-02 6.3404E-02 6.7960E-02 7.8328E-02 1.0896E-01 1.3017E-01
1.8272E-01 1.8790E-01 2.1376E-01 2.2865E-01 2.5479E-01 2.7112E-01
3.2370E-01 3.7174E-01 3.7751E-01 4.1978E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 8.41E-05 3.98E-05 6.97E-05 4.66E-05 8.47E-05 8.89E-05 8.68E-05
7.43E-05
res: 8.46E-05 1.00E-04 9.23E-05 8.29E-05 7.25E-05 8.36E-05 1.04E-04
1.01E-04
res: 1.44E-04 1.29E-04 1.40E-04 1.31E-04 1.55E-04 1.99E-04 1.88E-04
2.03E-04
res: 1.91E-04 1.59E-04 1.38E-04 1.54E-04 1.19E-04 1.12E-04 1.15E-04
9.66E-05
res: 9.31E-05 9.28E-05 9.53E-05 9.56E-05 1.21E-04 1.21E-04 1.60E-04
8.09E-04
ene: -2.36E-01 -1.88E-01 -1.86E-01 -1.55E-01 -1.06E-01 -8.94E-02 -7.23E-02
-6.11E-02
ene: -3.80E-02 -2.36E-02 -1.96E-02 -1.82E-02 -1.77E-02 -1.49E-02 -1.68E-04
2.30E-04
ene: 1.38E-02 1.73E-02 2.51E-02 2.91E-02 4.54E-02 4.62E-02 4.89E-02
5.18E-02
ene: 5.98E-02 6.26E-02 6.99E-02 7.54E-02 1.27E-01 1.46E-01 1.68E-01
1.92E-01
ene: 2.25E-01 2.52E-01 2.66E-01 3.06E-01 3.55E-01 3.87E-01 4.02E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4980
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3602E-01 -1.8773E-01 -1.8561E-01 -1.5493E-01 -1.0550E-01 -8.9375E-02
-7.2280E-02 -6.1077E-02 -3.8016E-02 -2.3563E-02 -1.9587E-02 -1.8227E-02
-1.7660E-02 -1.4929E-02 -1.6784E-04 2.2974E-04 1.3844E-02 1.7303E-02
2.5060E-02 2.9058E-02 4.5400E-02 4.6207E-02 4.8876E-02 5.1756E-02
5.9765E-02 6.2610E-02 6.9874E-02 7.5358E-02 1.2741E-01 1.4630E-01
1.6822E-01 1.9181E-01 2.2481E-01 2.5201E-01 2.6617E-01 3.0552E-01
3.5502E-01 3.8699E-01 4.0162E-01 4.1002E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 7.16E-05 6.06E-05 5.61E-05 4.73E-05 8.41E-05 8.32E-05 8.48E-05
8.04E-05
res: 1.04E-04 1.11E-04 1.15E-04 1.05E-04 8.54E-05 8.15E-05 9.19E-05
8.94E-05
res: 1.59E-04 1.54E-04 1.38E-04 1.22E-04 1.73E-04 1.89E-04 1.90E-04
2.02E-04
res: 1.84E-04 1.55E-04 1.40E-04 1.51E-04 1.18E-04 1.11E-04 1.16E-04
1.10E-04
res: 9.21E-05 9.04E-05 9.23E-05 9.20E-05 1.16E-04 1.37E-04 1.70E-04
1.09E-04
ene: -2.21E-01 -2.04E-01 -1.75E-01 -1.64E-01 -1.03E-01 -9.52E-02 -7.51E-02
-6.96E-02
ene: -3.09E-02 -2.54E-02 -2.10E-02 -1.98E-02 -1.14E-02 -7.11E-03 -2.02E-03
4.97E-04
ene: 1.14E-02 1.26E-02 1.90E-02 1.97E-02 4.67E-02 4.72E-02 4.88E-02
5.05E-02
ene: 6.05E-02 6.15E-02 7.19E-02 7.35E-02 1.39E-01 1.50E-01 1.67E-01
1.83E-01
ene: 2.49E-01 2.80E-01 2.95E-01 3.27E-01 3.46E-01 3.73E-01 3.91E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4992
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2121E-01 -2.0391E-01 -1.7481E-01 -1.6383E-01 -1.0344E-01 -9.5167E-02
-7.5120E-02 -6.9645E-02 -3.0873E-02 -2.5395E-02 -2.0978E-02 -1.9808E-02
-1.1372E-02 -7.1087E-03 -2.0179E-03 4.9722E-04 1.1351E-02 1.2643E-02
1.8997E-02 1.9719E-02 4.6685E-02 4.7223E-02 4.8832E-02 5.0504E-02
6.0469E-02 6.1482E-02 7.1869E-02 7.3465E-02 1.3935E-01 1.4966E-01
1.6669E-01 1.8251E-01 2.4901E-01 2.7978E-01 2.9506E-01 3.2703E-01
3.4626E-01 3.7349E-01 3.9058E-01 4.1767E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 8.15E-05 6.72E-05 1.00E-04 9.81E-05 1.13E-04 1.30E-04 1.49E-04
1.88E-04
res: 8.67E-05 1.03E-04 9.42E-05 1.77E-04 9.78E-05 7.14E-05 5.41E-05
1.26E-04
res: 1.17E-04 1.15E-04 6.89E-05 1.04E-04 1.74E-04 2.99E-05 5.66E-05
1.37E-04
res: 9.19E-05 1.64E-04 1.42E-04 5.92E-05 1.12E-04 6.97E-05 1.59E-04
1.22E-04
res: 9.29E-05 1.07E-04 1.40E-04 9.82E-05 1.17E-04 1.03E-04 8.79E-05
1.66E-04
ene: -3.30E-01 -2.71E-01 -1.58E-01 -1.37E-01 -1.11E-01 -7.00E-02 -5.05E-02
-3.15E-02
ene: -2.55E-02 -2.11E-02 -1.56E-02 -1.33E-02 -8.21E-03 -1.45E-03 2.88E-03
8.50E-03
ene: 1.23E-02 1.67E-02 2.13E-02 2.57E-02 2.76E-02 4.59E-02 5.05E-02
5.32E-02
ene: 5.82E-02 7.18E-02 8.45E-02 1.21E-01 1.51E-01 1.90E-01 2.20E-01
2.52E-01
ene: 2.91E-01 3.07E-01 3.14E-01 3.31E-01 3.63E-01 3.76E-01 3.85E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5004
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3021E-01 -2.7081E-01 -1.5812E-01 -1.3673E-01 -1.1138E-01 -6.9963E-02
-5.0480E-02 -3.1471E-02 -2.5477E-02 -2.1107E-02 -1.5558E-02 -1.3259E-02
-8.2132E-03 -1.4511E-03 2.8788E-03 8.4952E-03 1.2333E-02 1.6724E-02
2.1337E-02 2.5687E-02 2.7555E-02 4.5916E-02 5.0461E-02 5.3231E-02
5.8235E-02 7.1828E-02 8.4497E-02 1.2074E-01 1.5137E-01 1.9032E-01
2.2001E-01 2.5239E-01 2.9070E-01 3.0671E-01 3.1376E-01 3.3099E-01
3.6345E-01 3.7649E-01 3.8505E-01 4.0175E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 8.20E-05 5.48E-05 1.05E-04 1.09E-04 9.97E-05 1.57E-04 1.56E-04
1.71E-04
res: 7.17E-05 1.32E-04 1.28E-04 1.38E-04 8.26E-05 1.07E-04 9.16E-05
1.42E-04
res: 1.53E-04 1.29E-04 8.56E-05 1.79E-04 1.09E-04 6.81E-05 3.80E-05
1.04E-04
res: 1.08E-04 1.56E-04 1.36E-04 7.38E-05 9.78E-05 8.01E-05 1.60E-04
7.89E-05
res: 1.15E-04 1.23E-04 1.42E-04 1.00E-04 1.51E-04 8.34E-05 1.25E-04
3.44E-04
ene: -3.24E-01 -2.68E-01 -1.89E-01 -1.51E-01 -9.03E-02 -6.19E-02 -4.72E-02
-3.62E-02
ene: -2.49E-02 -1.70E-02 -1.48E-02 -1.05E-02 -8.72E-03 -2.61E-03 5.96E-03
7.72E-03
ene: 1.27E-02 2.07E-02 2.29E-02 2.68E-02 3.03E-02 4.56E-02 4.77E-02
5.17E-02
ene: 5.42E-02 7.88E-02 9.24E-02 1.29E-01 1.44E-01 1.94E-01 2.30E-01
2.57E-01
ene: 2.74E-01 2.96E-01 3.10E-01 3.23E-01 3.51E-01 3.73E-01 3.83E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5016
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2406E-01 -2.6768E-01 -1.8905E-01 -1.5121E-01 -9.0315E-02 -6.1921E-02
-4.7167E-02 -3.6207E-02 -2.4941E-02 -1.7023E-02 -1.4793E-02 -1.0464E-02
-8.7209E-03 -2.6075E-03 5.9641E-03 7.7244E-03 1.2729E-02 2.0669E-02
2.2929E-02 2.6815E-02 3.0306E-02 4.5604E-02 4.7676E-02 5.1652E-02
5.4177E-02 7.8830E-02 9.2398E-02 1.2909E-01 1.4423E-01 1.9435E-01
2.2991E-01 2.5708E-01 2.7359E-01 2.9573E-01 3.0994E-01 3.2349E-01
3.5112E-01 3.7307E-01 3.8283E-01 4.1305E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 7.61E-05 4.30E-05 1.10E-04 1.06E-04 1.23E-04 1.56E-04 1.68E-04
1.41E-04
res: 9.13E-05 1.33E-04 1.21E-04 1.54E-04 6.12E-05 7.85E-05 1.48E-04
1.40E-04
res: 1.71E-04 1.53E-04 9.22E-05 1.41E-04 1.06E-04 1.08E-04 6.27E-05
7.51E-05
res: 1.07E-04 1.36E-04 1.15E-04 9.24E-05 9.36E-05 9.48E-05 6.61E-05
1.25E-04
res: 1.32E-04 1.45E-04 1.01E-04 1.27E-04 9.70E-05 9.35E-05 2.75E-04
2.70E-04
ene: -3.12E-01 -2.66E-01 -2.12E-01 -1.75E-01 -7.70E-02 -5.44E-02 -4.67E-02
-3.03E-02
ene: -2.33E-02 -1.76E-02 -1.42E-02 -1.14E-02 -7.18E-03 6.94E-04 3.71E-03
9.80E-03
ene: 1.61E-02 2.45E-02 2.49E-02 2.91E-02 3.32E-02 4.23E-02 4.43E-02
4.86E-02
ene: 5.26E-02 7.50E-02 1.13E-01 1.44E-01 1.56E-01 1.98E-01 2.35E-01
2.46E-01
ene: 2.62E-01 2.82E-01 3.00E-01 3.08E-01 3.40E-01 3.61E-01 3.67E-01
4.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5028
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1211E-01 -2.6618E-01 -2.1181E-01 -1.7534E-01 -7.6952E-02 -5.4408E-02
-4.6659E-02 -3.0253E-02 -2.3263E-02 -1.7636E-02 -1.4172E-02 -1.1359E-02
-7.1759E-03 6.9429E-04 3.7076E-03 9.8014E-03 1.6075E-02 2.4535E-02
2.4879E-02 2.9109E-02 3.3187E-02 4.2323E-02 4.4316E-02 4.8629E-02
5.2636E-02 7.4966E-02 1.1335E-01 1.4374E-01 1.5618E-01 1.9805E-01
2.3523E-01 2.4558E-01 2.6245E-01 2.8187E-01 2.9965E-01 3.0817E-01
3.3959E-01 3.6051E-01 3.6683E-01 4.1145E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 6.68E-05 5.86E-05 1.13E-04 1.17E-04 1.42E-04 1.53E-04 1.76E-04
1.57E-04
res: 8.70E-05 1.22E-04 1.04E-04 1.56E-04 6.43E-05 6.77E-05 1.62E-04
1.66E-04
res: 1.79E-04 1.82E-04 5.98E-05 6.40E-05 9.07E-05 7.96E-05 1.11E-04
8.66E-05
res: 1.14E-04 1.31E-04 1.14E-04 1.06E-04 9.83E-05 8.94E-05 1.11E-04
7.15E-05
res: 9.64E-05 4.34E-05 1.46E-04 1.48E-04 1.09E-04 9.91E-05 2.49E-04
5.03E-04
ene: -2.95E-01 -2.77E-01 -2.13E-01 -1.98E-01 -6.96E-02 -6.25E-02 -3.21E-02
-2.57E-02
ene: -2.07E-02 -1.87E-02 -1.82E-02 -1.51E-02 -3.49E-03 2.02E-05 6.73E-03
9.89E-03
ene: 2.06E-02 2.42E-02 2.89E-02 3.19E-02 3.49E-02 3.78E-02 4.06E-02
4.36E-02
ene: 5.61E-02 6.36E-02 1.47E-01 1.63E-01 1.72E-01 1.87E-01 2.35E-01
2.36E-01
ene: 2.60E-01 2.67E-01 2.74E-01 2.99E-01 3.27E-01 3.32E-01 4.01E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5040
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9535E-01 -2.7689E-01 -2.1347E-01 -1.9796E-01 -6.9602E-02 -6.2498E-02
-3.2101E-02 -2.5684E-02 -2.0701E-02 -1.8739E-02 -1.8186E-02 -1.5052E-02
-3.4875E-03 2.0195E-05 6.7298E-03 9.8904E-03 2.0601E-02 2.4164E-02
2.8922E-02 3.1949E-02 3.4874E-02 3.7845E-02 4.0624E-02 4.3635E-02
5.6086E-02 6.3642E-02 1.4666E-01 1.6293E-01 1.7175E-01 1.8669E-01
2.3535E-01 2.3641E-01 2.5994E-01 2.6706E-01 2.7389E-01 2.9917E-01
3.2742E-01 3.3175E-01 4.0074E-01 4.2344E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 8.74E-05 6.26E-05 8.74E-05 9.35E-05 1.18E-04 1.37E-04 1.19E-04
8.02E-05
res: 1.15E-04 1.30E-04 1.67E-04 1.75E-04 8.72E-05 1.10E-04 8.65E-05
9.81E-05
res: 1.46E-04 1.20E-04 1.08E-04 1.33E-04 1.54E-04 8.23E-05 6.53E-05
1.43E-04
res: 1.30E-04 1.68E-04 1.38E-04 1.32E-04 1.26E-04 1.07E-04 9.20E-05
1.08E-04
res: 1.17E-04 1.21E-04 1.08E-04 1.07E-04 1.22E-04 6.50E-05 1.29E-04
3.45E-04
ene: -3.15E-01 -2.57E-01 -1.48E-01 -1.32E-01 -1.04E-01 -6.35E-02 -5.01E-02
-4.09E-02
ene: -4.06E-02 -2.68E-02 -2.15E-02 -1.54E-02 -8.32E-03 -3.09E-03 -3.35E-05
3.75E-03
ene: 9.47E-03 1.15E-02 1.69E-02 3.03E-02 3.25E-02 4.56E-02 5.12E-02
5.39E-02
ene: 6.33E-02 7.75E-02 8.38E-02 9.73E-02 1.29E-01 1.78E-01 2.08E-01
2.33E-01
ene: 2.56E-01 2.76E-01 3.00E-01 3.18E-01 3.54E-01 3.71E-01 3.98E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5052
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1504E-01 -2.5706E-01 -1.4833E-01 -1.3197E-01 -1.0411E-01 -6.3532E-02
-5.0118E-02 -4.0936E-02 -4.0564E-02 -2.6793E-02 -2.1486E-02 -1.5398E-02
-8.3211E-03 -3.0861E-03 -3.3549E-05 3.7528E-03 9.4665E-03 1.1532E-02
1.6863E-02 3.0273E-02 3.2456E-02 4.5620E-02 5.1241E-02 5.3950E-02
6.3288E-02 7.7507E-02 8.3760E-02 9.7336E-02 1.2861E-01 1.7767E-01
2.0847E-01 2.3333E-01 2.5616E-01 2.7566E-01 2.9951E-01 3.1793E-01
3.5432E-01 3.7110E-01 3.9764E-01 4.0988E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 8.75E-05 5.45E-05 9.45E-05 1.07E-04 1.02E-04 1.34E-04 1.13E-04
9.70E-05
res: 1.30E-04 1.67E-04 1.26E-04 1.74E-04 1.00E-04 9.66E-05 1.06E-04
1.18E-04
res: 1.49E-04 1.18E-04 1.25E-04 1.46E-04 1.57E-04 7.46E-05 1.07E-04
1.41E-04
res: 1.65E-04 1.67E-04 1.14E-04 1.42E-04 1.15E-04 1.09E-04 9.41E-05
9.27E-05
res: 1.27E-04 1.25E-04 9.98E-05 9.33E-05 1.25E-04 8.98E-05 1.65E-04
3.85E-04
ene: -3.09E-01 -2.54E-01 -1.77E-01 -1.44E-01 -8.31E-02 -6.59E-02 -4.69E-02
-4.29E-02
ene: -3.83E-02 -2.74E-02 -1.54E-02 -1.36E-02 -9.53E-03 -7.44E-03 1.11E-03
6.25E-03
ene: 1.16E-02 1.46E-02 1.93E-02 3.14E-02 3.49E-02 4.37E-02 4.73E-02
5.32E-02
ene: 5.87E-02 8.71E-02 9.45E-02 1.01E-01 1.36E-01 1.65E-01 1.92E-01
2.30E-01
ene: 2.51E-01 2.85E-01 3.11E-01 3.40E-01 3.53E-01 3.81E-01 3.92E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5064
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0902E-01 -2.5417E-01 -1.7682E-01 -1.4388E-01 -8.3144E-02 -6.5887E-02
-4.6874E-02 -4.2879E-02 -3.8259E-02 -2.7376E-02 -1.5369E-02 -1.3601E-02
-9.5255E-03 -7.4373E-03 1.1096E-03 6.2492E-03 1.1608E-02 1.4601E-02
1.9268E-02 3.1421E-02 3.4854E-02 4.3714E-02 4.7266E-02 5.3182E-02
5.8697E-02 8.7133E-02 9.4469E-02 1.0139E-01 1.3630E-01 1.6496E-01
1.9190E-01 2.3026E-01 2.5103E-01 2.8546E-01 3.1143E-01 3.3989E-01
3.5288E-01 3.8090E-01 3.9209E-01 4.0579E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 8.32E-05 4.59E-05 1.05E-04 1.07E-04 1.11E-04 1.00E-04 1.59E-04
9.04E-05
res: 1.09E-04 1.48E-04 1.80E-04 1.14E-04 1.43E-04 9.56E-05 9.72E-05
1.30E-04
res: 1.52E-04 1.28E-04 1.41E-04 1.47E-04 1.26E-04 8.26E-05 1.19E-04
1.01E-04
res: 1.94E-04 1.85E-04 1.22E-04 1.11E-04 1.12E-04 1.19E-04 9.14E-05
9.26E-05
res: 1.28E-04 1.26E-04 8.77E-05 5.96E-05 1.04E-04 3.36E-04 5.12E-04
5.08E-04
ene: -2.97E-01 -2.53E-01 -1.98E-01 -1.65E-01 -7.23E-02 -5.81E-02 -5.17E-02
-4.33E-02
ene: -3.32E-02 -2.62E-02 -1.80E-02 -1.38E-02 -8.42E-03 -3.20E-03 3.99E-03
7.31E-03
ene: 1.65E-02 1.73E-02 2.36E-02 3.22E-02 3.61E-02 3.91E-02 4.29E-02
4.75E-02
ene: 6.04E-02 8.43E-02 1.10E-01 1.19E-01 1.53E-01 1.56E-01 1.83E-01
2.11E-01
ene: 2.59E-01 2.81E-01 3.14E-01 3.36E-01 3.62E-01 3.87E-01 4.00E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5076
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9736E-01 -2.5303E-01 -1.9823E-01 -1.6493E-01 -7.2274E-02 -5.8130E-02
-5.1666E-02 -4.3318E-02 -3.3191E-02 -2.6205E-02 -1.8001E-02 -1.3841E-02
-8.4175E-03 -3.1965E-03 3.9924E-03 7.3116E-03 1.6531E-02 1.7323E-02
2.3594E-02 3.2235E-02 3.6087E-02 3.9092E-02 4.2867E-02 4.7532E-02
6.0373E-02 8.4268E-02 1.1006E-01 1.1921E-01 1.5309E-01 1.5568E-01
1.8301E-01 2.1070E-01 2.5883E-01 2.8102E-01 3.1353E-01 3.3575E-01
3.6157E-01 3.8690E-01 3.9999E-01 4.1014E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 7.27E-05 5.57E-05 1.10E-04 1.02E-04 1.18E-04 1.17E-04 1.29E-04
9.74E-05
res: 1.09E-04 1.19E-04 1.92E-04 1.60E-04 9.89E-05 9.92E-05 1.07E-04
1.28E-04
res: 1.37E-04 1.33E-04 1.19E-04 1.29E-04 1.16E-04 1.07E-04 1.15E-04
9.50E-05
res: 1.90E-04 1.85E-04 1.18E-04 1.09E-04 1.09E-04 1.13E-04 8.95E-05
1.21E-04
res: 1.01E-04 9.55E-05 1.02E-04 1.10E-04 9.53E-05 1.34E-04 2.18E-04
2.51E-04
ene: -2.81E-01 -2.63E-01 -2.00E-01 -1.86E-01 -6.73E-02 -6.19E-02 -4.40E-02
-4.23E-02
ene: -3.14E-02 -2.67E-02 -2.13E-02 -1.86E-02 -3.28E-03 -7.94E-04 8.34E-03
1.06E-02
ene: 1.90E-02 2.22E-02 2.69E-02 3.02E-02 3.27E-02 3.55E-02 4.08E-02
4.23E-02
ene: 6.52E-02 7.36E-02 1.23E-01 1.38E-01 1.52E-01 1.68E-01 1.93E-01
1.96E-01
ene: 2.62E-01 2.66E-01 2.92E-01 3.25E-01 3.57E-01 3.79E-01 4.06E-01
4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5088
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8109E-01 -2.6334E-01 -2.0002E-01 -1.8568E-01 -6.7319E-02 -6.1868E-02
-4.4006E-02 -4.2266E-02 -3.1425E-02 -2.6697E-02 -2.1251E-02 -1.8600E-02
-3.2819E-03 -7.9371E-04 8.3443E-03 1.0573E-02 1.8969E-02 2.2196E-02
2.6855E-02 3.0206E-02 3.2698E-02 3.5549E-02 4.0755E-02 4.2316E-02
6.5192E-02 7.3603E-02 1.2291E-01 1.3793E-01 1.5152E-01 1.6783E-01
1.9302E-01 1.9571E-01 2.6156E-01 2.6619E-01 2.9236E-01 3.2459E-01
3.5659E-01 3.7861E-01 4.0574E-01 4.2017E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 8.82E-05 6.25E-05 7.06E-05 6.19E-05 1.21E-04 7.95E-05 7.73E-05
1.19E-04
res: 9.41E-05 1.46E-04 1.48E-04 1.27E-04 8.76E-05 1.15E-04 1.12E-04
1.35E-04
res: 1.19E-04 1.20E-04 1.33E-04 1.48E-04 9.74E-05 1.17E-04 1.42E-04
8.21E-05
res: 1.71E-04 1.38E-04 1.33E-04 1.44E-04 1.10E-04 1.19E-04 9.94E-05
1.07E-04
res: 1.09E-04 1.12E-04 1.11E-04 1.21E-04 8.08E-05 9.60E-05 4.69E-04
4.73E-04
ene: -2.85E-01 -2.30E-01 -1.42E-01 -1.36E-01 -9.51E-02 -8.28E-02 -7.19E-02
-4.84E-02
ene: -3.97E-02 -2.37E-02 -1.97E-02 -1.69E-02 -9.76E-03 -4.13E-03 7.43E-04
2.65E-03
ene: 7.36E-03 1.35E-02 1.72E-02 3.31E-02 3.39E-02 4.04E-02 5.41E-02
5.64E-02
ene: 6.57E-02 7.43E-02 7.95E-02 9.66E-02 1.01E-01 1.52E-01 2.00E-01
2.05E-01
ene: 2.26E-01 2.46E-01 2.64E-01 2.94E-01 3.13E-01 3.62E-01 4.10E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5100
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8537E-01 -2.3043E-01 -1.4246E-01 -1.3601E-01 -9.5092E-02 -8.2825E-02
-7.1914E-02 -4.8419E-02 -3.9676E-02 -2.3713E-02 -1.9711E-02 -1.6862E-02
-9.7601E-03 -4.1296E-03 7.4346E-04 2.6505E-03 7.3586E-03 1.3519E-02
1.7233E-02 3.3070E-02 3.3927E-02 4.0373E-02 5.4095E-02 5.6450E-02
6.5741E-02 7.4328E-02 7.9468E-02 9.6615E-02 1.0054E-01 1.5217E-01
1.9977E-01 2.0483E-01 2.2556E-01 2.4574E-01 2.6448E-01 2.9407E-01
3.1312E-01 3.6220E-01 4.1023E-01 4.2554E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 8.75E-05 5.46E-05 7.46E-05 7.80E-05 8.68E-05 9.37E-05 1.03E-04
1.07E-04
res: 9.62E-05 1.25E-04 1.24E-04 1.24E-04 1.49E-04 1.21E-04 9.61E-05
1.21E-04
res: 1.12E-04 1.72E-04 1.46E-04 1.02E-04 1.59E-04 1.38E-04 1.31E-04
1.40E-04
res: 1.84E-04 1.82E-04 1.19E-04 1.52E-04 1.29E-04 1.13E-04 1.05E-04
1.01E-04
res: 1.10E-04 1.14E-04 1.09E-04 1.38E-04 9.17E-05 7.91E-05 1.57E-04
1.81E-04
ene: -2.80E-01 -2.28E-01 -1.57E-01 -1.44E-01 -9.66E-02 -8.51E-02 -6.36E-02
-5.07E-02
ene: -3.89E-02 -2.40E-02 -1.67E-02 -1.55E-02 -1.37E-02 -9.57E-03 1.75E-03
6.33E-03
ene: 8.89E-03 1.70E-02 1.91E-02 3.35E-02 3.57E-02 3.83E-02 4.95E-02
5.42E-02
ene: 6.04E-02 7.61E-02 8.83E-02 1.02E-01 1.10E-01 1.57E-01 1.84E-01
1.92E-01
ene: 2.29E-01 2.73E-01 2.79E-01 3.15E-01 3.28E-01 3.42E-01 3.85E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5112
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7964E-01 -2.2805E-01 -1.5668E-01 -1.4359E-01 -9.6575E-02 -8.5106E-02
-6.3635E-02 -5.0717E-02 -3.8903E-02 -2.4041E-02 -1.6716E-02 -1.5532E-02
-1.3651E-02 -9.5660E-03 1.7477E-03 6.3258E-03 8.8856E-03 1.6955E-02
1.9102E-02 3.3532E-02 3.5714E-02 3.8296E-02 4.9522E-02 5.4210E-02
6.0376E-02 7.6089E-02 8.8336E-02 1.0184E-01 1.0960E-01 1.5697E-01
1.8416E-01 1.9243E-01 2.2872E-01 2.7293E-01 2.7928E-01 3.1454E-01
3.2766E-01 3.4243E-01 3.8467E-01 4.2330E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 8.29E-05 4.63E-05 8.38E-05 7.76E-05 9.23E-05 8.48E-05 1.22E-04
1.16E-04
res: 7.59E-05 1.34E-04 1.20E-04 1.34E-04 1.28E-04 1.35E-04 8.52E-05
1.17E-04
res: 1.22E-04 1.61E-04 1.30E-04 1.04E-04 1.77E-04 1.30E-04 1.31E-04
1.58E-04
res: 2.31E-04 2.11E-04 1.21E-04 1.24E-04 1.24E-04 1.12E-04 1.08E-04
8.54E-05
res: 1.12E-04 1.13E-04 1.14E-04 1.01E-04 9.08E-05 1.08E-04 1.54E-04
1.60E-04
ene: -2.69E-01 -2.28E-01 -1.74E-01 -1.52E-01 -1.00E-01 -8.65E-02 -5.79E-02
-4.89E-02
ene: -4.21E-02 -2.72E-02 -1.80E-02 -1.67E-02 -9.52E-03 -8.25E-03 3.90E-03
6.73E-03
ene: 1.24E-02 1.91E-02 2.25E-02 3.16E-02 3.51E-02 3.77E-02 4.38E-02
4.78E-02
ene: 6.20E-02 7.36E-02 9.53E-02 1.06E-01 1.25E-01 1.60E-01 1.84E-01
1.90E-01
ene: 2.42E-01 2.88E-01 2.98E-01 3.12E-01 3.36E-01 3.60E-01 3.77E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5124
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6861E-01 -2.2757E-01 -1.7399E-01 -1.5204E-01 -1.0019E-01 -8.6507E-02
-5.7938E-02 -4.8874E-02 -4.2102E-02 -2.7185E-02 -1.7968E-02 -1.6650E-02
-9.5214E-03 -8.2519E-03 3.8991E-03 6.7267E-03 1.2431E-02 1.9078E-02
2.2527E-02 3.1619E-02 3.5095E-02 3.7673E-02 4.3817E-02 4.7825E-02
6.1985E-02 7.3570E-02 9.5314E-02 1.0608E-01 1.2464E-01 1.5954E-01
1.8379E-01 1.8993E-01 2.4172E-01 2.8759E-01 2.9785E-01 3.1161E-01
3.3581E-01 3.5950E-01 3.7742E-01 3.9750E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 7.15E-05 5.57E-05 8.90E-05 7.64E-05 9.21E-05 8.07E-05 1.21E-04
1.13E-04
res: 1.01E-04 1.18E-04 1.42E-04 1.32E-04 1.07E-04 1.07E-04 8.55E-05
9.37E-05
res: 1.28E-04 1.29E-04 1.45E-04 1.19E-04 1.69E-04 1.46E-04 1.28E-04
1.23E-04
res: 2.40E-04 2.28E-04 1.08E-04 1.06E-04 1.28E-04 1.16E-04 8.67E-05
9.83E-05
res: 9.49E-05 1.09E-04 8.57E-05 8.75E-05 1.30E-04 8.72E-05 1.92E-04
2.58E-04
ene: -2.53E-01 -2.37E-01 -1.76E-01 -1.65E-01 -9.71E-02 -9.11E-02 -5.52E-02
-5.05E-02
ene: -3.97E-02 -3.32E-02 -1.97E-02 -1.93E-02 -4.05E-03 -1.22E-03 5.61E-03
1.01E-02
ene: 1.31E-02 1.68E-02 2.32E-02 2.95E-02 3.37E-02 3.77E-02 4.12E-02
4.31E-02
ene: 6.53E-02 6.94E-02 1.00E-01 1.04E-01 1.39E-01 1.48E-01 2.02E-01
2.13E-01
ene: 2.50E-01 2.63E-01 3.03E-01 3.22E-01 3.34E-01 3.51E-01 3.85E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5136
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5338E-01 -2.3710E-01 -1.7605E-01 -1.6536E-01 -9.7150E-02 -9.1117E-02
-5.5195E-02 -5.0541E-02 -3.9718E-02 -3.3247E-02 -1.9704E-02 -1.9253E-02
-4.0456E-03 -1.2238E-03 5.6075E-03 1.0108E-02 1.3136E-02 1.6782E-02
2.3193E-02 2.9524E-02 3.3732E-02 3.7652E-02 4.1169E-02 4.3080E-02
6.5287E-02 6.9446E-02 9.9980E-02 1.0361E-01 1.3863E-01 1.4759E-01
2.0203E-01 2.1308E-01 2.5023E-01 2.6342E-01 3.0275E-01 3.2181E-01
3.3352E-01 3.5050E-01 3.8459E-01 3.9812E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 8.46E-05 4.01E-05 9.14E-05 5.27E-05 6.60E-05 6.64E-05 1.20E-04
1.02E-04
res: 8.66E-05 8.48E-05 1.05E-04 1.03E-04 7.59E-05 8.18E-05 1.11E-04
1.52E-04
res: 8.66E-05 1.52E-04 1.26E-04 1.40E-04 1.35E-04 1.36E-04 9.93E-05
1.35E-04
res: 1.06E-04 1.41E-04 1.35E-04 1.31E-04 1.13E-04 1.15E-04 1.02E-04
9.86E-05
res: 1.19E-04 1.17E-04 9.12E-05 7.06E-05 1.04E-04 1.04E-04 6.16E-05
1.17E-04
ene: -2.43E-01 -1.94E-01 -1.90E-01 -1.53E-01 -9.40E-02 -9.10E-02 -6.39E-02
-4.66E-02
ene: -3.83E-02 -2.87E-02 -2.00E-02 -1.73E-02 -8.82E-03 -5.60E-03 1.82E-03
2.98E-03
ene: 1.01E-02 1.66E-02 3.19E-02 3.61E-02 3.67E-02 3.85E-02 5.81E-02
6.01E-02
ene: 6.23E-02 6.45E-02 7.01E-02 7.52E-02 1.08E-01 1.23E-01 1.78E-01
1.94E-01
ene: 2.05E-01 2.12E-01 2.79E-01 3.05E-01 3.23E-01 3.33E-01 3.56E-01
3.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5148
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4273E-01 -1.9355E-01 -1.9017E-01 -1.5253E-01 -9.4027E-02 -9.1014E-02
-6.3933E-02 -4.6555E-02 -3.8277E-02 -2.8713E-02 -1.9952E-02 -1.7316E-02
-8.8184E-03 -5.5960E-03 1.8233E-03 2.9831E-03 1.0072E-02 1.6621E-02
3.1907E-02 3.6140E-02 3.6730E-02 3.8541E-02 5.8067E-02 6.0053E-02
6.2273E-02 6.4508E-02 7.0089E-02 7.5192E-02 1.0834E-01 1.2266E-01
1.7840E-01 1.9448E-01 2.0531E-01 2.1217E-01 2.7898E-01 3.0519E-01
3.2326E-01 3.3286E-01 3.5642E-01 3.7381E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 7.91E-05 4.12E-05 8.22E-05 5.12E-05 8.13E-05 6.92E-05 1.05E-04
9.63E-05
res: 7.83E-05 9.52E-05 9.40E-05 8.97E-05 9.09E-05 8.68E-05 8.94E-05
8.90E-05
res: 1.66E-04 1.37E-04 1.14E-04 1.28E-04 1.62E-04 1.59E-04 1.32E-04
1.51E-04
res: 1.48E-04 1.70E-04 1.22E-04 1.80E-04 1.16E-04 1.07E-04 1.07E-04
9.93E-05
res: 9.93E-05 1.06E-04 1.01E-04 9.70E-05 8.88E-05 1.12E-04 9.45E-05
1.85E-04
ene: -2.38E-01 -1.92E-01 -1.86E-01 -1.55E-01 -1.05E-01 -9.61E-02 -6.53E-02
-5.54E-02
ene: -3.72E-02 -2.42E-02 -1.99E-02 -1.62E-02 -1.34E-02 -1.18E-02 2.89E-03
5.11E-03
ene: 1.15E-02 1.86E-02 2.92E-02 3.46E-02 3.73E-02 3.96E-02 5.16E-02
5.46E-02
ene: 6.06E-02 6.32E-02 7.07E-02 7.42E-02 1.22E-01 1.47E-01 1.85E-01
2.09E-01
ene: 2.13E-01 2.26E-01 2.64E-01 2.88E-01 3.24E-01 3.56E-01 3.68E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5160
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3753E-01 -1.9179E-01 -1.8645E-01 -1.5473E-01 -1.0542E-01 -9.6133E-02
-6.5295E-02 -5.5394E-02 -3.7223E-02 -2.4162E-02 -1.9940E-02 -1.6200E-02
-1.3449E-02 -1.1770E-02 2.8945E-03 5.1123E-03 1.1471E-02 1.8616E-02
2.9166E-02 3.4649E-02 3.7266E-02 3.9629E-02 5.1574E-02 5.4634E-02
6.0601E-02 6.3154E-02 7.0734E-02 7.4205E-02 1.2152E-01 1.4668E-01
1.8524E-01 2.0903E-01 2.1296E-01 2.2589E-01 2.6357E-01 2.8779E-01
3.2424E-01 3.5593E-01 3.6761E-01 4.0190E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 7.15E-05 4.22E-05 6.19E-05 5.12E-05 8.56E-05 7.76E-05 9.26E-05
9.08E-05
res: 1.06E-04 1.26E-04 1.02E-04 9.29E-05 7.87E-05 8.18E-05 7.71E-05
8.31E-05
res: 1.59E-04 1.30E-04 1.22E-04 1.06E-04 1.89E-04 1.52E-04 1.69E-04
1.50E-04
res: 1.66E-04 2.01E-04 1.07E-04 1.67E-04 1.17E-04 1.05E-04 1.05E-04
1.03E-04
res: 9.20E-05 1.13E-04 1.03E-04 9.98E-05 1.28E-04 1.51E-04 2.97E-04
1.41E-04
ene: -2.28E-01 -1.92E-01 -1.79E-01 -1.60E-01 -1.14E-01 -1.02E-01 -7.77E-02
-6.71E-02
ene: -3.23E-02 -2.27E-02 -1.95E-02 -1.80E-02 -1.37E-02 -1.21E-02 4.30E-03
6.56E-03
ene: 1.28E-02 1.76E-02 2.52E-02 3.10E-02 3.84E-02 3.98E-02 4.65E-02
4.92E-02
ene: 6.13E-02 6.28E-02 7.18E-02 7.31E-02 1.40E-01 1.71E-01 1.97E-01
2.10E-01
ene: 2.26E-01 2.56E-01 2.66E-01 2.87E-01 3.41E-01 3.48E-01 3.85E-01
3.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5172
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2762E-01 -1.9235E-01 -1.7934E-01 -1.5983E-01 -1.1440E-01 -1.0194E-01
-7.7736E-02 -6.7123E-02 -3.2298E-02 -2.2681E-02 -1.9524E-02 -1.7976E-02
-1.3701E-02 -1.2057E-02 4.3024E-03 6.5550E-03 1.2839E-02 1.7614E-02
2.5164E-02 3.1043E-02 3.8439E-02 3.9818E-02 4.6451E-02 4.9230E-02
6.1255E-02 6.2836E-02 7.1759E-02 7.3091E-02 1.4019E-01 1.7053E-01
1.9700E-01 2.0956E-01 2.2620E-01 2.5573E-01 2.6591E-01 2.8670E-01
3.4053E-01 3.4767E-01 3.8508E-01 3.9016E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 6.43E-05 5.16E-05 4.87E-05 4.56E-05 9.04E-05 9.07E-05 8.29E-05
8.40E-05
res: 1.17E-04 1.18E-04 1.23E-04 1.11E-04 8.24E-05 7.92E-05 7.97E-05
7.24E-05
res: 1.46E-04 1.30E-04 1.30E-04 1.20E-04 2.01E-04 2.09E-04 1.48E-04
1.44E-04
res: 2.16E-04 2.01E-04 1.33E-04 1.53E-04 1.16E-04 1.09E-04 1.06E-04
1.05E-04
res: 1.01E-04 1.03E-04 1.10E-04 1.11E-04 9.82E-05 8.81E-05 1.72E-04
5.82E-04
ene: -2.14E-01 -2.01E-01 -1.71E-01 -1.65E-01 -1.16E-01 -1.09E-01 -8.46E-02
-7.85E-02
ene: -2.88E-02 -2.57E-02 -2.12E-02 -2.04E-02 -6.32E-03 -4.65E-03 6.19E-04
3.93E-03
ene: 1.63E-02 1.68E-02 2.20E-02 2.47E-02 4.04E-02 4.25E-02 4.36E-02
4.58E-02
ene: 6.20E-02 6.25E-02 7.22E-02 7.25E-02 1.58E-01 1.75E-01 1.94E-01
2.15E-01
ene: 2.46E-01 2.69E-01 2.93E-01 3.11E-01 3.32E-01 3.55E-01 3.70E-01
3.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5184
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1430E-01 -2.0059E-01 -1.7129E-01 -1.6497E-01 -1.1576E-01 -1.0876E-01
-8.4560E-02 -7.8486E-02 -2.8830E-02 -2.5670E-02 -2.1180E-02 -2.0411E-02
-6.3158E-03 -4.6459E-03 6.1883E-04 3.9312E-03 1.6260E-02 1.6827E-02
2.1986E-02 2.4702E-02 4.0424E-02 4.2525E-02 4.3648E-02 4.5804E-02
6.1989E-02 6.2532E-02 7.2234E-02 7.2532E-02 1.5753E-01 1.7521E-01
1.9421E-01 2.1496E-01 2.4566E-01 2.6940E-01 2.9277E-01 3.1083E-01
3.3223E-01 3.5512E-01 3.7028E-01 3.7482E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 7.73E-05 7.10E-05 9.40E-05 9.54E-05 1.27E-04 1.35E-04 1.89E-04
1.92E-04
res: 7.08E-05 6.51E-05 1.54E-04 1.71E-04 8.94E-05 8.03E-05 9.01E-05
1.04E-04
res: 1.33E-04 1.23E-04 1.27E-04 1.73E-04 9.79E-05 7.91E-05 5.46E-05
8.86E-05
res: 1.38E-04 1.42E-04 1.33E-04 1.35E-04 5.93E-05 6.27E-05 1.52E-04
1.23E-04
res: 1.38E-04 1.22E-04 1.05E-04 8.80E-05 1.27E-04 1.34E-04 1.11E-04
1.18E-04
ene: -3.14E-01 -2.94E-01 -1.48E-01 -1.40E-01 -1.05E-01 -9.02E-02 -3.93E-02
-3.40E-02
ene: -2.07E-02 -1.74E-02 -1.64E-02 -1.42E-02 -4.63E-03 -2.92E-05 2.86E-03
6.04E-03
ene: 1.00E-02 1.21E-02 2.38E-02 2.48E-02 3.00E-02 4.08E-02 5.27E-02
5.49E-02
ene: 6.67E-02 7.38E-02 9.34E-02 1.23E-01 1.43E-01 1.67E-01 2.44E-01
2.63E-01
ene: 2.96E-01 3.06E-01 3.15E-01 3.33E-01 3.44E-01 3.57E-01 3.73E-01
3.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5196
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1439E-01 -2.9419E-01 -1.4845E-01 -1.3956E-01 -1.0519E-01 -9.0207E-02
-3.9318E-02 -3.4008E-02 -2.0669E-02 -1.7382E-02 -1.6440E-02 -1.4249E-02
-4.6252E-03 -2.9239E-05 2.8570E-03 6.0406E-03 1.0018E-02 1.2071E-02
2.3764E-02 2.4758E-02 3.0044E-02 4.0830E-02 5.2667E-02 5.4941E-02
6.6723E-02 7.3829E-02 9.3380E-02 1.2298E-01 1.4313E-01 1.6701E-01
2.4417E-01 2.6297E-01 2.9581E-01 3.0569E-01 3.1477E-01 3.3303E-01
3.4383E-01 3.5702E-01 3.7261E-01 3.8409E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 7.85E-05 6.99E-05 1.00E-04 9.56E-05 1.30E-04 1.52E-04 1.74E-04
1.79E-04
res: 6.89E-05 8.39E-05 1.62E-04 1.58E-04 8.11E-05 7.30E-05 1.24E-04
1.28E-04
res: 1.56E-04 1.24E-04 1.35E-04 1.71E-04 1.09E-04 6.14E-05 9.77E-05
8.99E-05
res: 1.32E-04 1.40E-04 1.39E-04 1.37E-04 6.10E-05 6.66E-05 1.48E-04
1.36E-04
res: 1.02E-04 1.26E-04 1.42E-04 1.31E-04 2.08E-04 1.19E-04 1.55E-04
1.62E-04
ene: -3.09E-01 -2.89E-01 -1.80E-01 -1.66E-01 -7.94E-02 -6.93E-02 -4.22E-02
-3.95E-02
ene: -2.07E-02 -1.73E-02 -1.35E-02 -1.18E-02 -4.95E-03 -8.48E-04 3.43E-03
5.25E-03
ene: 1.37E-02 1.68E-02 2.50E-02 2.62E-02 3.26E-02 4.12E-02 4.95E-02
5.18E-02
ene: 7.20E-02 8.31E-02 9.85E-02 1.21E-01 1.51E-01 1.74E-01 2.30E-01
2.53E-01
ene: 2.76E-01 2.90E-01 3.13E-01 3.22E-01 3.52E-01 3.75E-01 3.86E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5208
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0860E-01 -2.8917E-01 -1.7956E-01 -1.6559E-01 -7.9360E-02 -6.9297E-02
-4.2171E-02 -3.9513E-02 -2.0724E-02 -1.7333E-02 -1.3545E-02 -1.1815E-02
-4.9463E-03 -8.4838E-04 3.4326E-03 5.2542E-03 1.3729E-02 1.6788E-02
2.5050E-02 2.6238E-02 3.2563E-02 4.1155E-02 4.9501E-02 5.1833E-02
7.1989E-02 8.3138E-02 9.8530E-02 1.2097E-01 1.5120E-01 1.7364E-01
2.2999E-01 2.5299E-01 2.7560E-01 2.8979E-01 3.1283E-01 3.2196E-01
3.5181E-01 3.7514E-01 3.8598E-01 4.0539E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.6154E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1844E+00 el/bohr^3 at reduced coord. 0.9625 0.7600 0.8778
ETOT 7 -185.90629440907 6.540E-02 1.611E-03 9.893E+02 5.529E-02
6.765E-02
scprqt: <Vxc>= -4.6698212E-01 hartree
findmin : lambda_predict 2.3597E+00 etotal_predict -1.8591064771E+02
scfcge: actual 7-1-1 2.9539E+00 -1.859062944091E+02 4.4874E+02
scfcge: predict 2.3597E+00 not close enough => continue minim.

ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 6.82E-06 3.34E-06 9.04E-06 6.65E-06 1.17E-05 8.04E-06 9.93E-06
1.32E-05
res: 9.54E-06 1.57E-05 1.47E-05 2.10E-05 1.63E-05 7.19E-06 6.73E-06
5.56E-06
res: 1.25E-05 8.88E-06 9.72E-06 5.40E-06 1.68E-05 9.98E-06 1.24E-05
2.57E-05
res: 6.29E-06 1.03E-05 1.43E-05 1.17E-05 7.00E-06 4.64E-06 3.52E-06
6.20E-06
res: 1.56E-05 1.07E-05 1.23E-05 7.15E-06 1.18E-05 1.43E-05 1.19E-05
1.14E-03
ene: -3.46E-01 -2.30E-01 -1.67E-01 -1.50E-01 -1.02E-01 -8.97E-02 -3.50E-02
-3.00E-02
ene: -2.42E-02 -2.27E-02 -1.92E-02 -1.24E-02 -1.15E-02 -8.84E-03 -2.96E-03
6.29E-03
ene: 1.24E-02 1.68E-02 2.17E-02 2.34E-02 2.86E-02 3.85E-02 4.09E-02
5.11E-02
ene: 5.49E-02 7.52E-02 8.24E-02 8.90E-02 1.50E-01 1.73E-01 2.19E-01
2.70E-01
ene: 3.00E-01 3.15E-01 3.19E-01 3.25E-01 3.76E-01 3.88E-01 4.00E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5388
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4575E-01 -2.2995E-01 -1.6746E-01 -1.4982E-01 -1.0153E-01 -8.9662E-02
-3.5036E-02 -2.9975E-02 -2.4234E-02 -2.2675E-02 -1.9214E-02 -1.2350E-02
-1.1483E-02 -8.8413E-03 -2.9593E-03 6.2929E-03 1.2398E-02 1.6762E-02
2.1728E-02 2.3400E-02 2.8584E-02 3.8487E-02 4.0907E-02 5.1067E-02
5.4913E-02 7.5185E-02 8.2422E-02 8.9035E-02 1.5042E-01 1.7284E-01
2.1900E-01 2.6957E-01 3.0032E-01 3.1503E-01 3.1894E-01 3.2484E-01
3.7603E-01 3.8789E-01 4.0033E-01 4.1254E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 6.88E-06 3.52E-06 8.85E-06 9.91E-06 2.34E-06 1.49E-05 1.37E-05
5.31E-06
res: 1.48E-05 1.17E-05 1.03E-05 1.51E-05 1.46E-05 1.43E-05 6.97E-06
8.59E-06
res: 1.17E-05 7.93E-06 1.08E-05 8.11E-06 1.77E-05 1.48E-05 9.23E-06
2.32E-05
res: 9.06E-06 9.58E-06 1.29E-05 1.45E-05 6.29E-06 6.99E-06 5.62E-06
7.71E-06
res: 1.50E-05 1.33E-05 9.60E-06 7.24E-06 1.09E-05 1.19E-05 1.53E-05
1.28E-05
ene: -3.39E-01 -2.40E-01 -1.75E-01 -1.54E-01 -1.02E-01 -6.89E-02 -4.95E-02
-3.03E-02
ene: -2.58E-02 -1.67E-02 -1.52E-02 -1.22E-02 -1.09E-02 -8.50E-03 -1.29E-03
8.56E-03
ene: 1.08E-02 1.73E-02 2.03E-02 2.42E-02 2.88E-02 3.53E-02 3.98E-02
4.70E-02
ene: 5.24E-02 6.54E-02 8.68E-02 1.02E-01 1.73E-01 1.98E-01 2.11E-01
2.72E-01
ene: 2.97E-01 3.04E-01 3.16E-01 3.22E-01 3.52E-01 3.81E-01 4.01E-01
4.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5400
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3937E-01 -2.4012E-01 -1.7460E-01 -1.5449E-01 -1.0222E-01 -6.8885E-02
-4.9544E-02 -3.0289E-02 -2.5801E-02 -1.6729E-02 -1.5249E-02 -1.2250E-02
-1.0944E-02 -8.5001E-03 -1.2929E-03 8.5608E-03 1.0827E-02 1.7332E-02
2.0262E-02 2.4182E-02 2.8844E-02 3.5321E-02 3.9813E-02 4.7022E-02
5.2356E-02 6.5420E-02 8.6827E-02 1.0159E-01 1.7274E-01 1.9795E-01
2.1135E-01 2.7221E-01 2.9682E-01 3.0416E-01 3.1604E-01 3.2225E-01
3.5234E-01 3.8137E-01 4.0139E-01 4.1111E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 6.82E-06 4.72E-06 9.05E-06 9.67E-06 3.99E-06 1.02E-05 1.51E-05
5.46E-06
res: 1.56E-05 3.43E-06 1.62E-05 1.83E-05 1.18E-05 1.17E-05 8.73E-06
1.03E-05
res: 1.21E-05 9.10E-06 9.77E-06 1.00E-05 1.87E-05 1.36E-05 1.24E-05
1.48E-05
res: 1.13E-05 1.24E-05 9.80E-06 1.50E-05 9.95E-06 5.26E-06 5.16E-06
9.16E-06
res: 1.25E-05 8.12E-06 1.10E-05 9.40E-06 1.43E-05 9.08E-06 1.93E-05
1.49E-05
ene: -3.27E-01 -2.61E-01 -1.76E-01 -1.54E-01 -1.08E-01 -7.19E-02 -4.10E-02
-2.87E-02
ene: -2.45E-02 -1.81E-02 -1.42E-02 -1.22E-02 -7.97E-03 -4.76E-03 1.46E-03
8.61E-03
ene: 1.12E-02 1.44E-02 2.10E-02 2.61E-02 2.87E-02 3.12E-02 4.06E-02
4.12E-02
ene: 4.94E-02 5.25E-02 1.08E-01 1.21E-01 1.91E-01 1.98E-01 2.38E-01
2.77E-01
ene: 2.81E-01 2.99E-01 3.07E-01 3.22E-01 3.29E-01 3.71E-01 3.92E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5412
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2685E-01 -2.6123E-01 -1.7577E-01 -1.5439E-01 -1.0803E-01 -7.1852E-02
-4.1019E-02 -2.8714E-02 -2.4488E-02 -1.8124E-02 -1.4151E-02 -1.2172E-02
-7.9651E-03 -4.7562E-03 1.4623E-03 8.6145E-03 1.1185E-02 1.4377E-02
2.1013E-02 2.6061E-02 2.8677E-02 3.1151E-02 4.0569E-02 4.1198E-02
4.9391E-02 5.2496E-02 1.0766E-01 1.2117E-01 1.9093E-01 1.9836E-01
2.3776E-01 2.7664E-01 2.8108E-01 2.9865E-01 3.0730E-01 3.2199E-01
3.2913E-01 3.7121E-01 3.9189E-01 3.9697E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 6.54E-06 6.27E-06 8.76E-06 9.37E-06 6.73E-06 8.95E-06 9.32E-06
1.20E-05
res: 3.79E-06 1.66E-05 1.71E-05 1.76E-05 1.07E-05 1.17E-05 8.76E-06
9.06E-06
res: 1.16E-05 1.21E-05 1.18E-05 1.52E-05 1.35E-05 1.16E-05 1.69E-05
9.16E-06
res: 1.08E-05 9.10E-06 6.80E-06 1.44E-05 1.29E-05 4.44E-06 8.27E-06
9.52E-06
res: 9.19E-06 6.39E-06 1.52E-05 1.07E-05 1.25E-05 1.22E-05 1.40E-05
3.63E-05
ene: -3.09E-01 -2.86E-01 -1.69E-01 -1.60E-01 -1.04E-01 -9.05E-02 -2.85E-02
-2.43E-02
ene: -2.33E-02 -2.22E-02 -1.45E-02 -1.33E-02 -1.95E-03 -1.09E-03 2.11E-03
4.98E-03
ene: 1.22E-02 1.26E-02 2.36E-02 2.60E-02 2.82E-02 2.95E-02 3.82E-02
4.07E-02
ene: 4.52E-02 4.66E-02 1.43E-01 1.44E-01 1.69E-01 1.85E-01 2.68E-01
2.79E-01
ene: 2.88E-01 2.94E-01 3.00E-01 3.16E-01 3.38E-01 3.61E-01 3.69E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5424
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0870E-01 -2.8602E-01 -1.6881E-01 -1.5954E-01 -1.0437E-01 -9.0502E-02
-2.8464E-02 -2.4269E-02 -2.3258E-02 -2.2241E-02 -1.4533E-02 -1.3296E-02
-1.9483E-03 -1.0855E-03 2.1071E-03 4.9767E-03 1.2168E-02 1.2635E-02
2.3637E-02 2.6002E-02 2.8160E-02 2.9538E-02 3.8203E-02 4.0666E-02
4.5187E-02 4.6571E-02 1.4338E-01 1.4427E-01 1.6888E-01 1.8506E-01
2.6780E-01 2.7888E-01 2.8806E-01 2.9435E-01 2.9971E-01 3.1623E-01
3.3820E-01 3.6111E-01 3.6932E-01 3.8280E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 7.22E-06 2.85E-06 8.33E-06 6.54E-06 6.40E-06 1.01E-05 1.17E-05
6.92E-06
res: 1.20E-05 6.47E-06 1.48E-05 8.62E-06 7.35E-06 1.55E-05 1.30E-05
1.16E-05
res: 1.22E-05 1.25E-05 1.16E-05 1.01E-05 1.10E-05 7.32E-06 1.63E-05
3.88E-06
res: 2.30E-05 2.29E-05 1.27E-05 1.13E-05 9.40E-06 3.77E-06 3.29E-06
1.24E-05
res: 1.60E-05 1.50E-05 5.56E-06 7.85E-06 8.02E-06 1.27E-05 1.98E-05
1.53E-04
ene: -3.30E-01 -2.18E-01 -1.56E-01 -1.43E-01 -9.74E-02 -8.22E-02 -5.30E-02
-4.46E-02
ene: -3.43E-02 -2.08E-02 -2.01E-02 -1.28E-02 -9.78E-03 -6.87E-03 -2.13E-03
4.25E-03
ene: 9.41E-03 1.32E-02 2.03E-02 2.36E-02 2.41E-02 3.96E-02 4.66E-02
4.85E-02
ene: 6.46E-02 7.20E-02 7.65E-02 8.92E-02 1.51E-01 1.58E-01 1.82E-01
2.09E-01
ene: 2.44E-01 2.96E-01 3.13E-01 3.42E-01 3.56E-01 3.89E-01 3.97E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5436
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3026E-01 -2.1783E-01 -1.5556E-01 -1.4301E-01 -9.7387E-02 -8.2229E-02
-5.3000E-02 -4.4578E-02 -3.4275E-02 -2.0804E-02 -2.0110E-02 -1.2790E-02
-9.7798E-03 -6.8691E-03 -2.1347E-03 4.2541E-03 9.4131E-03 1.3157E-02
2.0333E-02 2.3634E-02 2.4114E-02 3.9605E-02 4.6625E-02 4.8505E-02
6.4647E-02 7.2038E-02 7.6452E-02 8.9214E-02 1.5110E-01 1.5768E-01
1.8208E-01 2.0890E-01 2.4423E-01 2.9561E-01 3.1291E-01 3.4225E-01
3.5550E-01 3.8874E-01 3.9729E-01 4.2588E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 7.15E-06 3.28E-06 7.79E-06 9.02E-06 2.33E-06 1.24E-05 1.15E-05
9.93E-06
res: 1.43E-05 4.54E-06 1.22E-05 1.24E-05 8.13E-06 1.45E-05 1.23E-05
1.15E-05
res: 1.30E-05 1.30E-05 1.31E-05 7.75E-06 1.09E-05 1.09E-05 1.48E-05
5.36E-06
res: 1.36E-05 1.71E-05 2.07E-05 1.32E-05 9.24E-06 7.26E-06 9.76E-06
1.00E-05
res: 1.26E-05 7.38E-06 1.07E-05 1.22E-05 9.49E-06 1.12E-05 2.16E-05
3.94E-05
ene: -3.24E-01 -2.28E-01 -1.63E-01 -1.46E-01 -9.59E-02 -6.55E-02 -5.78E-02
-5.13E-02
ene: -2.72E-02 -1.97E-02 -1.83E-02 -1.34E-02 -9.54E-03 -6.78E-03 -4.87E-03
6.24E-03
ene: 8.75E-03 1.11E-02 2.11E-02 2.51E-02 2.61E-02 3.46E-02 4.51E-02
4.72E-02
ene: 6.27E-02 6.97E-02 7.46E-02 9.03E-02 1.47E-01 1.81E-01 1.99E-01
2.19E-01
ene: 2.36E-01 2.88E-01 3.29E-01 3.35E-01 3.52E-01 3.88E-01 3.96E-01
4.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5448
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2401E-01 -2.2765E-01 -1.6329E-01 -1.4586E-01 -9.5936E-02 -6.5461E-02
-5.7816E-02 -5.1349E-02 -2.7176E-02 -1.9725E-02 -1.8309E-02 -1.3380E-02
-9.5387E-03 -6.7766E-03 -4.8696E-03 6.2372E-03 8.7511E-03 1.1061E-02
2.1120E-02 2.5132E-02 2.6107E-02 3.4565E-02 4.5141E-02 4.7171E-02
6.2731E-02 6.9738E-02 7.4610E-02 9.0261E-02 1.4728E-01 1.8065E-01
1.9901E-01 2.1890E-01 2.3647E-01 2.8755E-01 3.2874E-01 3.3519E-01
3.5170E-01 3.8820E-01 3.9553E-01 4.2439E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 7.05E-06 4.91E-06 8.53E-06 9.23E-06 3.53E-06 9.23E-06 1.10E-05
1.08E-05
res: 1.31E-05 7.95E-06 1.08E-05 1.38E-05 1.44E-05 1.37E-05 5.54E-06
5.82E-06
res: 1.53E-05 1.50E-05 1.18E-05 8.31E-06 1.14E-05 1.30E-05 7.47E-06
1.21E-05
res: 1.39E-05 1.74E-05 1.88E-05 1.05E-05 1.32E-05 9.79E-06 8.72E-06
1.21E-05
res: 5.54E-06 8.04E-06 8.85E-06 9.34E-06 7.43E-06 1.60E-05 5.29E-05
3.23E-05
ene: -3.12E-01 -2.48E-01 -1.65E-01 -1.46E-01 -9.78E-02 -7.07E-02 -5.04E-02
-4.57E-02
ene: -2.56E-02 -2.30E-02 -1.45E-02 -1.38E-02 -9.70E-03 -7.05E-03 -2.04E-03
6.91E-03
ene: 8.08E-03 8.41E-03 2.08E-02 2.70E-02 2.79E-02 3.10E-02 3.98E-02
4.56E-02
ene: 5.29E-02 6.20E-02 8.64E-02 1.15E-01 1.33E-01 2.07E-01 2.10E-01
2.36E-01
ene: 2.45E-01 2.72E-01 3.11E-01 3.30E-01 3.74E-01 3.77E-01 3.97E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5460
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1174E-01 -2.4794E-01 -1.6496E-01 -1.4634E-01 -9.7756E-02 -7.0661E-02
-5.0370E-02 -4.5706E-02 -2.5645E-02 -2.3032E-02 -1.4535E-02 -1.3816E-02
-9.6992E-03 -7.0469E-03 -2.0428E-03 6.9125E-03 8.0765E-03 8.4139E-03
2.0845E-02 2.6989E-02 2.7884E-02 3.1019E-02 3.9759E-02 4.5559E-02
5.2917E-02 6.1963E-02 8.6395E-02 1.1482E-01 1.3334E-01 2.0704E-01
2.1014E-01 2.3581E-01 2.4461E-01 2.7197E-01 3.1103E-01 3.3016E-01
3.7408E-01 3.7697E-01 3.9658E-01 4.0096E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 6.84E-06 6.27E-06 9.65E-06 9.10E-06 6.21E-06 8.78E-06 9.80E-06
5.78E-06
res: 1.40E-05 9.87E-06 1.41E-05 1.45E-05 1.31E-05 1.38E-05 6.12E-06
4.85E-06
res: 1.50E-05 1.55E-05 1.14E-05 1.29E-05 1.11E-05 1.33E-05 1.07E-05
9.94E-06
res: 1.49E-05 1.54E-05 1.79E-05 1.60E-05 8.20E-06 6.13E-06 1.25E-05
1.17E-05
res: 8.81E-06 8.29E-06 8.19E-06 9.63E-06 7.54E-06 1.04E-05 6.07E-05
3.60E-05
ene: -2.94E-01 -2.72E-01 -1.59E-01 -1.51E-01 -9.41E-02 -8.38E-02 -4.22E-02
-3.67E-02
ene: -3.05E-02 -2.79E-02 -1.61E-02 -1.49E-02 -5.50E-03 -3.79E-03 6.55E-04
3.44E-03
ene: 8.48E-03 8.59E-03 2.08E-02 2.30E-02 3.02E-02 3.23E-02 3.64E-02
3.98E-02
ene: 5.31E-02 5.67E-02 1.01E-01 1.17E-01 1.53E-01 1.94E-01 2.21E-01
2.33E-01
ene: 2.59E-01 2.73E-01 3.12E-01 3.33E-01 3.49E-01 3.68E-01 4.08E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5472
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9400E-01 -2.7192E-01 -1.5906E-01 -1.5112E-01 -9.4110E-02 -8.3780E-02
-4.2163E-02 -3.6684E-02 -3.0528E-02 -2.7909E-02 -1.6094E-02 -1.4911E-02
-5.4954E-03 -3.7878E-03 6.5494E-04 3.4414E-03 8.4848E-03 8.5935E-03
2.0817E-02 2.2992E-02 3.0168E-02 3.2306E-02 3.6396E-02 3.9789E-02
5.3099E-02 5.6700E-02 1.0105E-01 1.1706E-01 1.5321E-01 1.9438E-01
2.2070E-01 2.3312E-01 2.5892E-01 2.7340E-01 3.1231E-01 3.3345E-01
3.4902E-01 3.6844E-01 4.0814E-01 4.1217E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 7.12E-06 2.76E-06 6.17E-06 6.20E-06 3.37E-06 1.03E-05 3.12E-06
6.96E-06
res: 2.00E-05 4.31E-06 8.02E-06 1.15E-05 7.98E-06 1.10E-05 9.06E-06
7.30E-06
res: 1.48E-05 1.60E-05 7.28E-06 7.79E-06 1.76E-05 5.75E-06 4.90E-06
1.65E-05
res: 1.53E-05 1.59E-05 2.16E-05 1.25E-05 5.49E-06 1.94E-05 1.42E-05
5.83E-06
res: 9.61E-06 1.19E-05 9.46E-06 9.35E-06 9.29E-06 6.72E-06 8.39E-06
5.23E-05
ene: -3.00E-01 -1.95E-01 -1.52E-01 -1.35E-01 -1.06E-01 -7.72E-02 -6.45E-02
-6.27E-02
ene: -3.77E-02 -2.81E-02 -1.99E-02 -1.85E-02 -1.21E-02 -3.76E-03 -8.78E-04
2.60E-03
ene: 1.00E-02 1.58E-02 2.10E-02 2.56E-02 3.57E-02 4.10E-02 4.45E-02
5.06E-02
ene: 5.62E-02 7.70E-02 7.97E-02 9.11E-02 1.20E-01 1.31E-01 1.69E-01
1.95E-01
ene: 2.08E-01 2.40E-01 2.64E-01 2.98E-01 3.11E-01 3.61E-01 3.94E-01
4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5484
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9994E-01 -1.9469E-01 -1.5197E-01 -1.3510E-01 -1.0568E-01 -7.7237E-02
-6.4528E-02 -6.2692E-02 -3.7664E-02 -2.8144E-02 -1.9866E-02 -1.8509E-02
-1.2128E-02 -3.7601E-03 -8.7804E-04 2.5991E-03 9.9999E-03 1.5802E-02
2.1008E-02 2.5563E-02 3.5713E-02 4.0987E-02 4.4481E-02 5.0623E-02
5.6236E-02 7.7046E-02 7.9685E-02 9.1066E-02 1.1994E-01 1.3081E-01
1.6866E-01 1.9464E-01 2.0838E-01 2.3981E-01 2.6405E-01 2.9760E-01
3.1110E-01 3.6099E-01 3.9430E-01 4.6749E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 7.12E-06 3.01E-06 6.18E-06 7.13E-06 3.76E-06 4.69E-06 7.77E-06
9.49E-06
res: 1.11E-05 1.37E-05 1.09E-05 7.99E-06 1.12E-05 7.79E-06 9.83E-06
9.04E-06
res: 1.45E-05 1.68E-05 7.90E-06 1.22E-05 1.60E-05 6.79E-06 4.66E-06
1.79E-05
res: 1.66E-05 1.74E-05 2.29E-05 1.25E-05 1.37E-05 1.58E-05 1.38E-05
6.26E-06
res: 8.11E-06 1.05E-05 1.39E-05 9.63E-06 6.20E-06 7.55E-06 1.34E-05
1.52E-05
ene: -2.94E-01 -2.04E-01 -1.51E-01 -1.43E-01 -9.83E-02 -7.41E-02 -7.13E-02
-6.45E-02
ene: -2.79E-02 -2.58E-02 -1.80E-02 -1.63E-02 -1.39E-02 -6.29E-03 -4.99E-03
-6.34E-04
ene: 1.01E-02 1.40E-02 2.48E-02 2.62E-02 3.42E-02 3.78E-02 4.26E-02
5.06E-02
ene: 5.92E-02 6.37E-02 7.64E-02 9.58E-02 1.11E-01 1.47E-01 1.66E-01
2.11E-01
ene: 2.23E-01 2.44E-01 2.69E-01 2.85E-01 3.37E-01 3.96E-01 4.03E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5496
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9395E-01 -2.0383E-01 -1.5126E-01 -1.4303E-01 -9.8315E-02 -7.4118E-02
-7.1271E-02 -6.4531E-02 -2.7906E-02 -2.5786E-02 -1.8043E-02 -1.6326E-02
-1.3864E-02 -6.2850E-03 -4.9943E-03 -6.3450E-04 1.0089E-02 1.4028E-02
2.4844E-02 2.6209E-02 3.4197E-02 3.7755E-02 4.2639E-02 5.0606E-02
5.9180E-02 6.3730E-02 7.6386E-02 9.5776E-02 1.1147E-01 1.4653E-01
1.6614E-01 2.1143E-01 2.2308E-01 2.4385E-01 2.6905E-01 2.8505E-01
3.3699E-01 3.9626E-01 4.0275E-01 4.1532E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 7.06E-06 4.47E-06 6.25E-06 6.15E-06 7.46E-06 5.03E-06 6.80E-06
1.00E-05
res: 8.92E-06 7.14E-06 1.23E-05 8.03E-06 9.08E-06 1.69E-05 7.76E-06
8.47E-06
res: 1.29E-05 1.84E-05 9.79E-06 1.38E-05 1.25E-05 9.75E-06 9.43E-06
1.38E-05
res: 1.84E-05 1.72E-05 1.83E-05 1.47E-05 1.02E-05 1.52E-05 1.36E-05
8.15E-06
res: 8.45E-06 9.34E-06 1.04E-05 1.04E-05 8.09E-06 7.66E-06 1.52E-05
5.70E-05
ene: -2.82E-01 -2.22E-01 -1.50E-01 -1.45E-01 -8.97E-02 -8.09E-02 -7.68E-02
-5.41E-02
ene: -3.02E-02 -2.10E-02 -1.77E-02 -1.73E-02 -1.46E-02 -8.03E-03 -4.52E-03
-3.03E-03
ene: 8.54E-03 9.45E-03 2.28E-02 2.54E-02 3.37E-02 3.65E-02 3.98E-02
4.44E-02
ene: 5.73E-02 6.53E-02 7.24E-02 9.81E-02 1.24E-01 1.56E-01 1.72E-01
2.04E-01
ene: 2.31E-01 2.55E-01 2.87E-01 3.21E-01 3.50E-01 3.78E-01 4.16E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5508
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8223E-01 -2.2240E-01 -1.5030E-01 -1.4479E-01 -8.9657E-02 -8.0931E-02
-7.6808E-02 -5.4098E-02 -3.0216E-02 -2.0980E-02 -1.7665E-02 -1.7348E-02
-1.4607E-02 -8.0277E-03 -4.5150E-03 -3.0297E-03 8.5418E-03 9.4523E-03
2.2752E-02 2.5400E-02 3.3698E-02 3.6485E-02 3.9812E-02 4.4424E-02
5.7283E-02 6.5252E-02 7.2426E-02 9.8055E-02 1.2401E-01 1.5602E-01
1.7190E-01 2.0439E-01 2.3149E-01 2.5488E-01 2.8711E-01 3.2076E-01
3.4995E-01 3.7751E-01 4.1616E-01 4.1751E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 6.86E-06 6.17E-06 6.15E-06 5.74E-06 9.42E-06 7.69E-06 4.99E-06
8.50E-06
res: 8.52E-06 8.82E-06 9.10E-06 1.17E-05 5.66E-06 6.75E-06 1.09E-05
1.33E-05
res: 1.41E-05 1.75E-05 1.09E-05 1.13E-05 1.14E-05 1.19E-05 1.21E-05
1.25E-05
res: 1.80E-05 1.83E-05 1.35E-05 1.40E-05 1.00E-05 1.41E-05 1.16E-05
9.73E-06
res: 1.11E-05 9.45E-06 7.50E-06 9.38E-06 7.40E-06 9.18E-06 8.53E-06
2.77E-04
ene: -2.65E-01 -2.45E-01 -1.47E-01 -1.45E-01 -8.93E-02 -8.72E-02 -6.46E-02
-4.77E-02
ene: -3.97E-02 -3.34E-02 -1.85E-02 -1.77E-02 -1.01E-02 -6.48E-03 -1.09E-03
1.33E-03
ene: 4.38E-03 6.23E-03 1.93E-02 2.03E-02 3.51E-02 3.61E-02 3.95E-02
4.10E-02
ene: 5.99E-02 6.39E-02 7.67E-02 8.62E-02 1.53E-01 1.65E-01 1.77E-01
1.92E-01
ene: 2.31E-01 2.51E-01 3.22E-01 3.46E-01 3.63E-01 3.76E-01 3.90E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5520
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6539E-01 -2.4462E-01 -1.4747E-01 -1.4507E-01 -8.9282E-02 -8.7244E-02
-6.4572E-02 -4.7701E-02 -3.9658E-02 -3.3450E-02 -1.8464E-02 -1.7707E-02
-1.0113E-02 -6.4840E-03 -1.0918E-03 1.3284E-03 4.3819E-03 6.2274E-03
1.9263E-02 2.0262E-02 3.5126E-02 3.6070E-02 3.9496E-02 4.0991E-02
5.9941E-02 6.3947E-02 7.6714E-02 8.6225E-02 1.5263E-01 1.6458E-01
1.7691E-01 1.9159E-01 2.3076E-01 2.5108E-01 3.2235E-01 3.4585E-01
3.6310E-01 3.7578E-01 3.9049E-01 4.3013E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 6.69E-06 6.44E-06 2.27E-06 2.96E-06 7.82E-06 9.31E-06 7.32E-06
3.09E-06
res: 5.48E-06 3.64E-06 1.74E-05 1.11E-05 8.97E-06 1.08E-05 7.38E-06
5.99E-06
res: 8.23E-06 3.31E-06 1.40E-05 5.74E-06 6.84E-06 4.64E-06 8.45E-06
2.28E-05
res: 1.36E-05 1.54E-05 1.48E-05 1.49E-05 1.79E-05 1.09E-05 1.29E-05
8.12E-06
res: 1.25E-05 8.12E-06 1.09E-05 6.25E-06 9.23E-06 7.58E-06 8.23E-06
1.94E-05
ene: -2.56E-01 -2.02E-01 -1.64E-01 -1.37E-01 -8.41E-02 -8.03E-02 -7.69E-02
-5.50E-02
ene: -4.32E-02 -3.86E-02 -2.89E-02 -2.24E-02 -1.17E-02 -9.13E-03 1.37E-03
2.80E-03
ene: 2.02E-02 2.57E-02 2.92E-02 3.43E-02 4.28E-02 4.37E-02 4.93E-02
5.32E-02
ene: 5.44E-02 6.07E-02 7.58E-02 8.49E-02 8.85E-02 1.02E-01 1.75E-01
2.05E-01
ene: 2.07E-01 2.21E-01 2.39E-01 2.54E-01 2.69E-01 3.01E-01 4.27E-01
4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5532
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5624E-01 -2.0234E-01 -1.6389E-01 -1.3715E-01 -8.4076E-02 -8.0252E-02
-7.6904E-02 -5.4997E-02 -4.3169E-02 -3.8609E-02 -2.8870E-02 -2.2438E-02
-1.1723E-02 -9.1279E-03 1.3658E-03 2.7956E-03 2.0222E-02 2.5675E-02
2.9164E-02 3.4323E-02 4.2819E-02 4.3688E-02 4.9287E-02 5.3244E-02
5.4425E-02 6.0689E-02 7.5757E-02 8.4924E-02 8.8458E-02 1.0236E-01
1.7534E-01 2.0469E-01 2.0716E-01 2.2141E-01 2.3855E-01 2.5358E-01
2.6886E-01 3.0122E-01 4.2738E-01 4.7300E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 6.70E-06 6.39E-06 2.90E-06 3.14E-06 8.26E-06 7.66E-06 7.85E-06
4.33E-06
res: 5.13E-06 5.79E-06 1.38E-05 1.12E-05 7.14E-06 1.06E-05 8.96E-06
1.05E-05
res: 8.76E-06 7.09E-06 1.32E-05 6.87E-06 8.26E-06 1.11E-05 2.00E-05
1.98E-05
res: 1.18E-05 2.19E-05 1.74E-05 2.10E-05 9.41E-06 9.73E-06 1.12E-05
9.31E-06
res: 1.11E-05 1.21E-05 7.72E-06 6.67E-06 7.26E-06 7.60E-06 1.08E-05
4.04E-05
ene: -2.51E-01 -1.98E-01 -1.72E-01 -1.43E-01 -8.84E-02 -7.83E-02 -7.24E-02
-6.20E-02
ene: -3.75E-02 -3.27E-02 -2.67E-02 -2.26E-02 -1.40E-02 -1.06E-02 -4.63E-03
-2.49E-03
ene: 1.74E-02 2.20E-02 2.84E-02 3.69E-02 4.40E-02 4.52E-02 4.91E-02
5.07E-02
ene: 5.16E-02 6.09E-02 6.24E-02 7.94E-02 1.05E-01 1.21E-01 1.61E-01
1.86E-01
ene: 2.15E-01 2.24E-01 2.48E-01 2.87E-01 2.95E-01 3.43E-01 4.30E-01
4.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5544
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5071E-01 -1.9774E-01 -1.7191E-01 -1.4334E-01 -8.8409E-02 -7.8312E-02
-7.2412E-02 -6.2015E-02 -3.7461E-02 -3.2738E-02 -2.6654E-02 -2.2564E-02
-1.4040E-02 -1.0621E-02 -4.6291E-03 -2.4897E-03 1.7355E-02 2.1972E-02
2.8350E-02 3.6888E-02 4.3968E-02 4.5237E-02 4.9133E-02 5.0662E-02
5.1599E-02 6.0908E-02 6.2391E-02 7.9427E-02 1.0545E-01 1.2057E-01
1.6112E-01 1.8626E-01 2.1514E-01 2.2439E-01 2.4804E-01 2.8719E-01
2.9450E-01 3.4265E-01 4.3037E-01 4.4641E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 6.67E-06 6.18E-06 3.68E-06 2.95E-06 8.09E-06 6.64E-06 8.59E-06
5.67E-06
res: 6.45E-06 8.01E-06 9.35E-06 5.04E-06 6.83E-06 9.40E-06 1.36E-05
1.31E-05
res: 8.99E-06 9.42E-06 1.19E-05 5.71E-06 1.28E-05 1.36E-05 1.69E-05
1.44E-05
res: 9.55E-06 1.89E-05 1.78E-05 1.67E-05 8.72E-06 1.04E-05 1.13E-05
8.76E-06
res: 1.20E-05 1.43E-05 6.38E-06 6.24E-06 6.84E-06 9.49E-06 1.12E-05
2.30E-05
ene: -2.40E-01 -1.89E-01 -1.87E-01 -1.53E-01 -9.03E-02 -7.87E-02 -6.84E-02
-6.61E-02
ene: -3.35E-02 -2.56E-02 -2.33E-02 -1.97E-02 -1.81E-02 -1.34E-02 -8.36E-03
-5.18E-03
ene: 1.18E-02 1.63E-02 2.24E-02 2.99E-02 4.41E-02 4.66E-02 4.76E-02
4.84E-02
ene: 5.30E-02 5.93E-02 6.28E-02 7.18E-02 1.26E-01 1.33E-01 1.49E-01
1.70E-01
ene: 2.20E-01 2.48E-01 2.81E-01 3.26E-01 3.39E-01 3.88E-01 3.93E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5556
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3998E-01 -1.8906E-01 -1.8747E-01 -1.5271E-01 -9.0321E-02 -7.8678E-02
-6.8408E-02 -6.6070E-02 -3.3474E-02 -2.5608E-02 -2.3296E-02 -1.9677E-02
-1.8106E-02 -1.3356E-02 -8.3644E-03 -5.1759E-03 1.1810E-02 1.6258E-02
2.2414E-02 2.9941E-02 4.4103E-02 4.6560E-02 4.7626E-02 4.8381E-02
5.2980E-02 5.9285E-02 6.2778E-02 7.1770E-02 1.2622E-01 1.3280E-01
1.4929E-01 1.6965E-01 2.1999E-01 2.4811E-01 2.8073E-01 3.2565E-01
3.3913E-01 3.8784E-01 3.9265E-01 4.2617E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 6.43E-06 5.62E-06 5.44E-06 3.61E-06 7.83E-06 7.28E-06 8.15E-06
7.61E-06
res: 7.20E-06 7.33E-06 6.91E-06 7.18E-06 4.97E-06 1.01E-05 1.19E-05
1.38E-05
res: 1.01E-05 1.05E-05 1.04E-05 6.10E-06 1.28E-05 1.49E-05 1.34E-05
1.35E-05
res: 1.38E-05 1.71E-05 1.64E-05 1.52E-05 1.11E-05 9.08E-06 1.11E-05
9.19E-06
res: 1.22E-05 9.05E-06 1.26E-05 8.56E-06 8.30E-06 9.03E-06 2.18E-05
8.05E-05
ene: -2.25E-01 -2.06E-01 -1.77E-01 -1.65E-01 -8.81E-02 -8.32E-02 -6.69E-02
-6.60E-02
ene: -2.99E-02 -2.55E-02 -2.06E-02 -1.86E-02 -1.78E-02 -1.16E-02 -7.51E-03
-4.82E-03
ene: 7.67E-03 1.14E-02 1.42E-02 1.89E-02 4.48E-02 4.58E-02 4.86E-02
4.89E-02
ene: 5.58E-02 5.88E-02 6.40E-02 6.67E-02 1.37E-01 1.38E-01 1.46E-01
1.56E-01
ene: 2.47E-01 2.85E-01 2.92E-01 3.35E-01 3.65E-01 3.90E-01 4.07E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5568
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2478E-01 -2.0646E-01 -1.7739E-01 -1.6453E-01 -8.8104E-02 -8.3159E-02
-6.6912E-02 -6.5991E-02 -2.9860E-02 -2.5527E-02 -2.0562E-02 -1.8647E-02
-1.7830E-02 -1.1561E-02 -7.5101E-03 -4.8178E-03 7.6736E-03 1.1403E-02
1.4211E-02 1.8865E-02 4.4820E-02 4.5754E-02 4.8579E-02 4.8898E-02
5.5767E-02 5.8752E-02 6.3974E-02 6.6682E-02 1.3712E-01 1.3755E-01
1.4588E-01 1.5591E-01 2.4715E-01 2.8517E-01 2.9240E-01 3.3457E-01
3.6502E-01 3.8999E-01 4.0720E-01 4.1449E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 6.83E-06 4.78E-06 9.05E-06 7.61E-06 8.46E-06 9.86E-06 1.25E-05
9.28E-06
res: 9.05E-06 1.82E-05 1.77E-05 1.70E-05 1.17E-05 8.93E-06 1.02E-05
8.36E-06
res: 1.03E-05 9.28E-06 9.46E-06 5.51E-06 8.88E-06 1.93E-05 4.25E-06
2.50E-06
res: 2.28E-05 9.12E-06 1.48E-05 1.07E-05 8.47E-06 6.20E-06 5.61E-06
5.61E-06
res: 5.11E-06 1.62E-05 9.84E-06 1.57E-05 1.42E-05 3.17E-05 2.94E-05
3.57E-04
ene: -3.40E-01 -2.47E-01 -1.65E-01 -1.42E-01 -1.08E-01 -7.14E-02 -4.53E-02
-3.05E-02
ene: -2.93E-02 -2.38E-02 -1.85E-02 -1.54E-02 -1.13E-02 -6.40E-03 -9.15E-04
8.92E-03
ene: 1.30E-02 1.59E-02 2.06E-02 2.37E-02 2.81E-02 3.60E-02 4.27E-02
5.05E-02
ene: 6.04E-02 7.08E-02 8.01E-02 1.02E-01 1.53E-01 1.95E-01 2.09E-01
2.64E-01
ene: 2.89E-01 3.02E-01 3.20E-01 3.24E-01 3.75E-01 3.88E-01 4.00E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5580
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4030E-01 -2.4719E-01 -1.6463E-01 -1.4196E-01 -1.0822E-01 -7.1415E-02
-4.5286E-02 -3.0480E-02 -2.9264E-02 -2.3832E-02 -1.8533E-02 -1.5416E-02
-1.1268E-02 -6.4028E-03 -9.1465E-04 8.9168E-03 1.2965E-02 1.5916E-02
2.0604E-02 2.3728E-02 2.8082E-02 3.5991E-02 4.2703E-02 5.0546E-02
6.0427E-02 7.0812E-02 8.0085E-02 1.0169E-01 1.5302E-01 1.9472E-01
2.0873E-01 2.6431E-01 2.8864E-01 3.0201E-01 3.2024E-01 3.2421E-01
3.7497E-01 3.8795E-01 4.0045E-01 4.1032E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 6.84E-06 3.79E-06 8.84E-06 9.24E-06 4.28E-06 1.39E-05 1.22E-05
6.96E-06
res: 6.46E-06 2.12E-05 1.16E-05 1.21E-05 1.31E-05 1.27E-05 1.08E-05
1.17E-05
res: 8.00E-06 1.26E-05 1.11E-05 7.37E-06 9.05E-06 1.80E-05 7.26E-06
1.03E-05
res: 1.53E-05 1.27E-05 1.32E-05 1.31E-05 6.36E-06 6.58E-06 7.13E-06
9.04E-06
res: 6.58E-06 1.56E-05 9.37E-06 1.52E-05 1.28E-05 8.69E-06 1.16E-05
5.69E-04
ene: -3.34E-01 -2.49E-01 -1.88E-01 -1.44E-01 -9.99E-02 -6.28E-02 -5.11E-02
-2.99E-02
ene: -2.79E-02 -1.90E-02 -1.66E-02 -1.34E-02 -1.12E-02 -7.61E-03 1.76E-03
8.89E-03
ene: 1.24E-02 1.67E-02 2.27E-02 2.36E-02 2.97E-02 3.52E-02 4.04E-02
4.82E-02
ene: 5.42E-02 6.90E-02 8.79E-02 1.12E-01 1.55E-01 2.07E-01 2.26E-01
2.58E-01
ene: 2.85E-01 2.97E-01 3.15E-01 3.19E-01 3.55E-01 3.78E-01 3.87E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5592
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3400E-01 -2.4929E-01 -1.8796E-01 -1.4385E-01 -9.9868E-02 -6.2836E-02
-5.1076E-02 -2.9851E-02 -2.7893E-02 -1.9032E-02 -1.6633E-02 -1.3435E-02
-1.1240E-02 -7.6143E-03 1.7613E-03 8.8917E-03 1.2444E-02 1.6710E-02
2.2684E-02 2.3572E-02 2.9706E-02 3.5185E-02 4.0403E-02 4.8165E-02
5.4163E-02 6.9039E-02 8.7883E-02 1.1205E-01 1.5500E-01 2.0731E-01
2.2605E-01 2.5809E-01 2.8504E-01 2.9710E-01 3.1470E-01 3.1912E-01
3.5458E-01 3.7801E-01 3.8727E-01 4.1327E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 6.69E-06 4.21E-06 9.28E-06 9.04E-06 6.05E-06 8.92E-06 1.42E-05
5.79E-06
res: 1.14E-05 1.73E-05 6.27E-06 1.49E-05 1.09E-05 1.51E-05 1.23E-05
1.11E-05
res: 1.21E-05 1.51E-05 1.00E-05 1.42E-05 9.88E-06 1.47E-05 8.14E-06
1.70E-05
res: 1.20E-05 1.74E-05 1.02E-05 1.41E-05 6.30E-06 8.93E-06 7.40E-06
7.51E-06
res: 1.53E-05 6.24E-06 1.07E-05 1.30E-05 1.38E-05 1.05E-05 1.84E-05
2.74E-05
ene: -3.22E-01 -2.61E-01 -1.98E-01 -1.58E-01 -9.54E-02 -6.38E-02 -4.35E-02
-2.80E-02
ene: -2.39E-02 -1.84E-02 -1.67E-02 -1.33E-02 -8.31E-03 -3.77E-03 3.71E-03
8.18E-03
ene: 1.29E-02 1.88E-02 2.31E-02 2.53E-02 3.08E-02 3.39E-02 3.93E-02
4.37E-02
ene: 4.88E-02 5.71E-02 1.09E-01 1.30E-01 1.76E-01 1.97E-01 2.50E-01
2.55E-01
ene: 2.85E-01 2.91E-01 3.02E-01 3.07E-01 3.36E-01 3.59E-01 3.80E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5604
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2167E-01 -2.6117E-01 -1.9782E-01 -1.5763E-01 -9.5364E-02 -6.3833E-02
-4.3499E-02 -2.7964E-02 -2.3894E-02 -1.8389E-02 -1.6729E-02 -1.3271E-02
-8.3150E-03 -3.7711E-03 3.7091E-03 8.1831E-03 1.2922E-02 1.8753E-02
2.3074E-02 2.5287E-02 3.0822E-02 3.3911E-02 3.9312E-02 4.3735E-02
4.8768E-02 5.7085E-02 1.0923E-01 1.2979E-01 1.7564E-01 1.9713E-01
2.5029E-01 2.5512E-01 2.8494E-01 2.9082E-01 3.0156E-01 3.0722E-01
3.3590E-01 3.5942E-01 3.7974E-01 3.9935E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 6.21E-06 5.70E-06 8.81E-06 8.65E-06 7.52E-06 7.70E-06 1.29E-05
7.36E-06
res: 9.51E-06 1.25E-05 1.31E-05 1.42E-05 8.97E-06 1.33E-05 9.58E-06
1.19E-05
res: 1.74E-05 1.70E-05 1.50E-05 1.32E-05 1.10E-05 1.21E-05 1.18E-05
1.26E-05
res: 1.31E-05 1.41E-05 7.39E-06 1.40E-05 1.25E-05 5.08E-06 7.37E-06
9.68E-06
res: 8.95E-06 6.87E-06 1.34E-05 1.58E-05 1.18E-05 8.78E-06 1.54E-05
1.10E-04
ene: -3.04E-01 -2.82E-01 -1.91E-01 -1.75E-01 -8.74E-02 -7.64E-02 -2.96E-02
-2.48E-02
ene: -2.21E-02 -2.13E-02 -1.87E-02 -1.57E-02 -2.89E-03 1.79E-03 2.20E-03
5.64E-03
ene: 1.72E-02 2.01E-02 2.47E-02 2.61E-02 2.93E-02 3.29E-02 3.81E-02
3.99E-02
ene: 4.52E-02 4.81E-02 1.45E-01 1.52E-01 1.75E-01 1.81E-01 2.50E-01
2.59E-01
ene: 2.81E-01 2.84E-01 3.00E-01 3.04E-01 3.34E-01 3.48E-01 3.76E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5616
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0396E-01 -2.8239E-01 -1.9077E-01 -1.7539E-01 -8.7436E-02 -7.6384E-02
-2.9575E-02 -2.4767E-02 -2.2103E-02 -2.1339E-02 -1.8733E-02 -1.5657E-02
-2.8947E-03 1.7916E-03 2.1980E-03 5.6438E-03 1.7211E-02 2.0115E-02
2.4659E-02 2.6076E-02 2.9313E-02 3.2907E-02 3.8133E-02 3.9941E-02
4.5245E-02 4.8097E-02 1.4490E-01 1.5162E-01 1.7509E-01 1.8131E-01
2.4961E-01 2.5852E-01 2.8065E-01 2.8375E-01 2.9982E-01 3.0357E-01
3.3351E-01 3.4773E-01 3.7575E-01 4.0380E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 7.14E-06 4.04E-06 7.95E-06 6.97E-06 7.71E-06 8.44E-06 1.31E-05
7.04E-06
res: 7.56E-06 1.28E-05 1.59E-05 1.65E-05 8.47E-06 1.10E-05 1.16E-05
1.23E-05
res: 9.95E-06 8.71E-06 1.26E-05 6.90E-06 1.26E-05 1.84E-05 9.02E-06
6.31E-06
res: 1.76E-05 2.11E-05 1.78E-05 1.57E-05 1.10E-05 6.97E-06 7.17E-06
7.97E-06
res: 1.57E-05 6.96E-06 1.38E-05 9.23E-06 9.59E-06 7.46E-06 2.24E-05
2.94E-04
ene: -3.25E-01 -2.34E-01 -1.54E-01 -1.36E-01 -1.04E-01 -6.35E-02 -5.41E-02
-4.24E-02
ene: -3.50E-02 -3.10E-02 -2.23E-02 -1.57E-02 -9.48E-03 -5.78E-03 -1.77E-03
4.75E-03
ene: 1.03E-02 1.22E-02 1.52E-02 2.55E-02 2.80E-02 4.20E-02 4.44E-02
4.74E-02
ene: 6.73E-02 7.52E-02 7.69E-02 8.54E-02 1.44E-01 1.66E-01 2.02E-01
2.13E-01
ene: 2.50E-01 2.86E-01 3.06E-01 3.24E-01 3.64E-01 3.71E-01 3.94E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5628
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2492E-01 -2.3427E-01 -1.5352E-01 -1.3630E-01 -1.0359E-01 -6.3472E-02
-5.4147E-02 -4.2363E-02 -3.5043E-02 -3.1030E-02 -2.2307E-02 -1.5698E-02
-9.4817E-03 -5.7843E-03 -1.7697E-03 4.7474E-03 1.0302E-02 1.2159E-02
1.5159E-02 2.5513E-02 2.7979E-02 4.2026E-02 4.4405E-02 4.7434E-02
6.7347E-02 7.5206E-02 7.6902E-02 8.5427E-02 1.4390E-01 1.6570E-01
2.0219E-01 2.1302E-01 2.5004E-01 2.8561E-01 3.0567E-01 3.2381E-01
3.6361E-01 3.7136E-01 3.9393E-01 4.2914E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 7.16E-06 3.41E-06 7.05E-06 7.49E-06 4.09E-06 1.32E-05 1.18E-05
8.58E-06
res: 9.05E-06 1.33E-05 1.06E-05 1.38E-05 1.31E-05 1.15E-05 1.27E-05
1.33E-05
res: 1.16E-05 1.11E-05 1.24E-05 1.27E-05 6.58E-06 1.06E-05 1.31E-05
1.14E-05
res: 1.38E-05 2.00E-05 1.95E-05 1.34E-05 7.87E-06 1.04E-05 1.26E-05
5.79E-06
res: 1.21E-05 8.11E-06 8.77E-06 1.27E-05 9.05E-06 1.50E-05 1.47E-04
5.53E-04
ene: -3.19E-01 -2.37E-01 -1.75E-01 -1.38E-01 -9.12E-02 -6.34E-02 -5.70E-02
-4.58E-02
ene: -2.93E-02 -2.67E-02 -1.84E-02 -1.48E-02 -9.57E-03 -7.33E-03 -4.13E-03
6.36E-03
ene: 1.01E-02 1.20E-02 1.95E-02 2.58E-02 2.97E-02 3.82E-02 4.38E-02
4.60E-02
ene: 5.75E-02 8.00E-02 8.29E-02 9.12E-02 1.53E-01 1.57E-01 1.95E-01
2.36E-01
ene: 2.50E-01 2.76E-01 3.20E-01 3.41E-01 3.48E-01 3.78E-01 3.99E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5640
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1875E-01 -2.3654E-01 -1.7550E-01 -1.3816E-01 -9.1183E-02 -6.3424E-02
-5.7024E-02 -4.5815E-02 -2.9276E-02 -2.6659E-02 -1.8401E-02 -1.4753E-02
-9.5687E-03 -7.3253E-03 -4.1350E-03 6.3625E-03 1.0105E-02 1.2034E-02
1.9491E-02 2.5774E-02 2.9721E-02 3.8184E-02 4.3781E-02 4.6011E-02
5.7469E-02 8.0007E-02 8.2896E-02 9.1197E-02 1.5327E-01 1.5714E-01
1.9517E-01 2.3602E-01 2.4969E-01 2.7627E-01 3.2024E-01 3.4080E-01
3.4833E-01 3.7802E-01 3.9869E-01 4.0747E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 6.92E-06 4.75E-06 8.81E-06 9.05E-06 6.06E-06 8.90E-06 1.00E-05
1.00E-05
res: 1.01E-05 1.19E-05 1.04E-05 1.38E-05 1.03E-05 1.03E-05 1.52E-05
1.29E-05
res: 9.99E-06 1.53E-05 1.40E-05 1.09E-05 9.30E-06 1.17E-05 1.07E-05
1.32E-05
res: 1.64E-05 2.02E-05 1.79E-05 1.13E-05 1.20E-05 1.35E-05 8.14E-06
9.67E-06
res: 7.77E-06 6.72E-06 9.45E-06 8.71E-06 8.51E-06 2.75E-05 2.60E-05
4.58E-05
ene: -3.07E-01 -2.48E-01 -1.85E-01 -1.50E-01 -8.62E-02 -6.59E-02 -5.14E-02
-4.41E-02
ene: -2.92E-02 -2.43E-02 -1.73E-02 -1.36E-02 -1.11E-02 -3.77E-03 -8.52E-04
6.66E-03
ene: 9.90E-03 1.43E-02 2.20E-02 2.63E-02 3.07E-02 3.48E-02 3.86E-02
4.42E-02
ene: 5.22E-02 6.95E-02 9.42E-02 1.16E-01 1.40E-01 1.80E-01 1.97E-01
2.26E-01
ene: 2.63E-01 2.87E-01 3.12E-01 3.31E-01 3.55E-01 3.82E-01 3.86E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5652
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0669E-01 -2.4808E-01 -1.8500E-01 -1.4956E-01 -8.6174E-02 -6.5878E-02
-5.1369E-02 -4.4128E-02 -2.9243E-02 -2.4257E-02 -1.7300E-02 -1.3554E-02
-1.1096E-02 -3.7668E-03 -8.5238E-04 6.6589E-03 9.8966E-03 1.4268E-02
2.1958E-02 2.6284E-02 3.0651E-02 3.4822E-02 3.8566E-02 4.4173E-02
5.2225E-02 6.9511E-02 9.4160E-02 1.1583E-01 1.3969E-01 1.7985E-01
1.9718E-01 2.2631E-01 2.6274E-01 2.8670E-01 3.1217E-01 3.3134E-01
3.5485E-01 3.8241E-01 3.8611E-01 4.0361E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 6.47E-06 6.17E-06 9.72E-06 9.27E-06 7.19E-06 7.79E-06 7.39E-06
6.75E-06
res: 1.14E-05 1.20E-05 1.09E-05 1.41E-05 1.06E-05 1.20E-05 1.21E-05
9.72E-06
res: 1.46E-05 1.70E-05 1.26E-05 1.56E-05 9.98E-06 1.21E-05 1.08E-05
1.05E-05
res: 1.84E-05 1.88E-05 1.69E-05 1.57E-05 9.66E-06 1.15E-05 1.00E-05
1.15E-05
res: 7.20E-06 6.56E-06 8.78E-06 8.07E-06 2.66E-05 1.01E-05 1.46E-04
5.17E-05
ene: -2.89E-01 -2.68E-01 -1.79E-01 -1.65E-01 -8.12E-02 -7.39E-02 -4.19E-02
-3.95E-02
ene: -3.14E-02 -2.77E-02 -1.84E-02 -1.69E-02 -5.06E-03 -8.82E-04 3.44E-03
5.51E-03
ene: 1.24E-02 1.68E-02 2.02E-02 2.55E-02 2.93E-02 3.22E-02 3.65E-02
3.94E-02
ene: 5.42E-02 6.00E-02 1.08E-01 1.24E-01 1.53E-01 1.84E-01 2.05E-01
2.17E-01
ene: 2.63E-01 2.81E-01 3.07E-01 3.35E-01 3.53E-01 3.64E-01 4.08E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5664
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8942E-01 -2.6849E-01 -1.7881E-01 -1.6499E-01 -8.1175E-02 -7.3853E-02
-4.1888E-02 -3.9504E-02 -3.1423E-02 -2.7725E-02 -1.8402E-02 -1.6895E-02
-5.0562E-03 -8.8179E-04 3.4367E-03 5.5050E-03 1.2442E-02 1.6833E-02
2.0155E-02 2.5512E-02 2.9279E-02 3.2232E-02 3.6521E-02 3.9420E-02
5.4248E-02 6.0031E-02 1.0796E-01 1.2358E-01 1.5283E-01 1.8432E-01
2.0468E-01 2.1717E-01 2.6297E-01 2.8087E-01 3.0654E-01 3.3544E-01
3.5318E-01 3.6390E-01 4.0788E-01 4.1291E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 7.04E-06 3.91E-06 6.03E-06 6.52E-06 5.67E-06 8.61E-06 7.30E-06
5.52E-06
res: 6.70E-06 1.77E-05 1.30E-05 9.75E-06 7.83E-06 9.55E-06 1.19E-05
7.56E-06
res: 8.89E-06 1.89E-05 9.69E-06 8.38E-06 1.71E-05 7.92E-06 6.10E-06
1.63E-05
res: 1.58E-05 2.17E-05 1.95E-05 1.38E-05 1.90E-05 7.89E-06 9.96E-06
1.40E-05
res: 6.32E-06 1.33E-05 1.07E-05 9.41E-06 6.55E-06 8.57E-06 8.01E-06
1.96E-05
ene: -2.95E-01 -2.09E-01 -1.48E-01 -1.36E-01 -1.00E-01 -7.96E-02 -6.59E-02
-5.55E-02
ene: -3.36E-02 -3.14E-02 -2.06E-02 -1.80E-02 -1.14E-02 -2.92E-03 -2.33E-03
2.03E-03
ene: 1.04E-02 1.43E-02 1.65E-02 2.88E-02 3.27E-02 4.23E-02 4.52E-02
4.86E-02
ene: 6.54E-02 6.98E-02 7.84E-02 8.59E-02 1.13E-01 1.35E-01 1.91E-01
2.00E-01
ene: 2.23E-01 2.37E-01 2.62E-01 2.79E-01 3.37E-01 3.46E-01 3.89E-01
4.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5676
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9483E-01 -2.0945E-01 -1.4821E-01 -1.3630E-01 -1.0046E-01 -7.9637E-02
-6.5900E-02 -5.5500E-02 -3.3642E-02 -3.1412E-02 -2.0638E-02 -1.7966E-02
-1.1380E-02 -2.9223E-03 -2.3335E-03 2.0261E-03 1.0377E-02 1.4271E-02
1.6452E-02 2.8766E-02 3.2708E-02 4.2348E-02 4.5154E-02 4.8625E-02
6.5436E-02 6.9775E-02 7.8409E-02 8.5885E-02 1.1305E-01 1.3534E-01
1.9063E-01 1.9974E-01 2.2309E-01 2.3726E-01 2.6194E-01 2.7902E-01
3.3713E-01 3.4589E-01 3.8866E-01 4.4978E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 6.99E-06 3.31E-06 6.65E-06 6.49E-06 7.01E-06 5.77E-06 7.62E-06
7.55E-06
res: 9.14E-06 1.38E-05 1.24E-05 8.23E-06 9.37E-06 8.47E-06 1.09E-05
1.04E-05
res: 1.09E-05 1.65E-05 1.09E-05 1.29E-05 1.59E-05 1.01E-05 6.90E-06
1.54E-05
res: 1.71E-05 1.88E-05 2.22E-05 1.30E-05 2.16E-05 7.17E-06 8.69E-06
1.07E-05
res: 1.02E-05 1.26E-05 1.03E-05 9.41E-06 5.84E-06 9.54E-06 1.53E-05
2.78E-04
ene: -2.89E-01 -2.12E-01 -1.56E-01 -1.44E-01 -9.43E-02 -7.87E-02 -6.74E-02
-5.85E-02
ene: -3.36E-02 -2.58E-02 -1.81E-02 -1.59E-02 -1.38E-02 -7.31E-03 -2.65E-03
1.66E-03
ene: 1.06E-02 1.34E-02 2.07E-02 2.99E-02 3.26E-02 4.00E-02 4.14E-02
4.86E-02
ene: 5.75E-02 7.07E-02 7.54E-02 9.60E-02 1.16E-01 1.44E-01 1.79E-01
1.99E-01
ene: 2.18E-01 2.59E-01 2.88E-01 3.05E-01 3.15E-01 3.56E-01 4.01E-01
4.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5688
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8894E-01 -2.1201E-01 -1.5577E-01 -1.4440E-01 -9.4280E-02 -7.8657E-02
-6.7377E-02 -5.8471E-02 -3.3598E-02 -2.5838E-02 -1.8073E-02 -1.5885E-02
-1.3826E-02 -7.3090E-03 -2.6499E-03 1.6615E-03 1.0551E-02 1.3366E-02
2.0688E-02 2.9853E-02 3.2604E-02 3.9975E-02 4.1386E-02 4.8646E-02
5.7497E-02 7.0678E-02 7.5379E-02 9.6047E-02 1.1598E-01 1.4430E-01
1.7919E-01 1.9859E-01 2.1844E-01 2.5936E-01 2.8816E-01 3.0538E-01
3.1491E-01 3.5631E-01 4.0096E-01 4.3585E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 6.91E-06 4.02E-06 6.59E-06 5.80E-06 9.67E-06 6.23E-06 4.14E-06
1.07E-05
res: 9.61E-06 9.95E-06 7.20E-06 9.65E-06 7.56E-06 1.37E-05 1.03E-05
1.07E-05
res: 1.37E-05 1.44E-05 1.27E-05 1.27E-05 1.36E-05 1.15E-05 9.76E-06
1.20E-05
res: 1.93E-05 2.27E-05 1.67E-05 1.71E-05 1.24E-05 1.20E-05 9.91E-06
9.62E-06
res: 7.85E-06 9.46E-06 1.14E-05 9.85E-06 6.42E-06 8.03E-06 1.15E-05
4.71E-06
ene: -2.77E-01 -2.23E-01 -1.63E-01 -1.46E-01 -9.62E-02 -8.31E-02 -6.02E-02
-5.62E-02
ene: -3.79E-02 -2.45E-02 -1.75E-02 -1.52E-02 -1.39E-02 -8.58E-03 6.51E-06
4.11E-03
ene: 6.77E-03 1.31E-02 2.19E-02 2.84E-02 3.16E-02 3.69E-02 3.86E-02
4.41E-02
ene: 5.50E-02 6.80E-02 7.90E-02 1.04E-01 1.24E-01 1.46E-01 1.80E-01
2.06E-01
ene: 2.23E-01 2.74E-01 2.98E-01 3.29E-01 3.37E-01 3.70E-01 3.84E-01
3.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5700
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7746E-01 -2.2286E-01 -1.6335E-01 -1.4625E-01 -9.6234E-02 -8.3073E-02
-6.0211E-02 -5.6246E-02 -3.7870E-02 -2.4503E-02 -1.7522E-02 -1.5179E-02
-1.3892E-02 -8.5845E-03 6.5120E-06 4.1059E-03 6.7675E-03 1.3138E-02
2.1856E-02 2.8434E-02 3.1571E-02 3.6914E-02 3.8612E-02 4.4092E-02
5.4981E-02 6.7981E-02 7.8952E-02 1.0443E-01 1.2403E-01 1.4623E-01
1.8044E-01 2.0623E-01 2.2348E-01 2.7385E-01 2.9812E-01 3.2886E-01
3.3737E-01 3.6987E-01 3.8447E-01 3.9022E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 6.62E-06 5.28E-06 6.51E-06 6.38E-06 9.71E-06 8.24E-06 5.82E-06
9.29E-06
res: 8.09E-06 8.56E-06 7.79E-06 9.56E-06 6.87E-06 7.93E-06 1.56E-05
1.12E-05
res: 1.21E-05 1.45E-05 1.26E-05 1.31E-05 1.16E-05 1.06E-05 1.23E-05
1.14E-05
res: 2.04E-05 2.16E-05 1.61E-05 1.61E-05 1.23E-05 1.43E-05 8.61E-06
7.68E-06
res: 1.01E-05 1.00E-05 7.34E-06 5.65E-06 1.09E-05 1.19E-05 2.13E-04
4.03E-04
ene: -2.61E-01 -2.42E-01 -1.60E-01 -1.52E-01 -9.57E-02 -9.04E-02 -5.37E-02
-4.71E-02
ene: -4.40E-02 -3.35E-02 -1.85E-02 -1.79E-02 -7.62E-03 -1.98E-03 2.08E-03
4.23E-03
ene: 6.17E-03 1.01E-02 1.91E-02 2.26E-02 3.31E-02 3.51E-02 3.91E-02
4.07E-02
ene: 5.80E-02 6.27E-02 8.62E-02 9.50E-02 1.41E-01 1.46E-01 1.92E-01
2.18E-01
ene: 2.30E-01 2.57E-01 3.07E-01 3.38E-01 3.55E-01 3.63E-01 4.04E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5712
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6113E-01 -2.4160E-01 -1.5977E-01 -1.5191E-01 -9.5732E-02 -9.0362E-02
-5.3670E-02 -4.7089E-02 -4.3972E-02 -3.3543E-02 -1.8517E-02 -1.7854E-02
-7.6235E-03 -1.9797E-03 2.0756E-03 4.2337E-03 6.1650E-03 1.0081E-02
1.9084E-02 2.2562E-02 3.3125E-02 3.5076E-02 3.9093E-02 4.0672E-02
5.8038E-02 6.2745E-02 8.6180E-02 9.5037E-02 1.4071E-01 1.4601E-01
1.9207E-01 2.1838E-01 2.3041E-01 2.5704E-01 3.0719E-01 3.3825E-01
3.5490E-01 3.6336E-01 4.0427E-01 4.1610E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 6.62E-06 6.36E-06 3.34E-06 3.03E-06 9.32E-06 9.19E-06 5.43E-06
3.49E-06
res: 4.66E-06 3.87E-06 1.46E-05 1.03E-05 8.87E-06 9.78E-06 7.80E-06
6.25E-06
res: 7.14E-06 4.67E-06 1.56E-05 1.09E-05 1.61E-05 1.19E-05 1.71E-05
1.28E-05
res: 1.51E-05 1.66E-05 2.10E-05 2.20E-05 7.76E-06 6.07E-06 1.43E-05
1.12E-05
res: 1.09E-05 8.18E-06 9.61E-06 7.22E-06 8.42E-06 7.96E-06 7.29E-06
7.88E-06
ene: -2.52E-01 -1.98E-01 -1.76E-01 -1.43E-01 -8.98E-02 -8.61E-02 -6.92E-02
-4.87E-02
ene: -4.07E-02 -3.73E-02 -2.49E-02 -2.11E-02 -1.06E-02 -7.55E-03 1.46E-03
2.74E-03
ene: 1.52E-02 2.05E-02 3.12E-02 3.72E-02 4.09E-02 4.17E-02 5.14E-02
5.39E-02
ene: 5.53E-02 5.86E-02 7.21E-02 7.75E-02 9.23E-02 1.10E-01 1.86E-01
1.89E-01
ene: 2.01E-01 2.18E-01 2.50E-01 2.76E-01 2.93E-01 3.30E-01 3.72E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5724
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5152E-01 -1.9825E-01 -1.7560E-01 -1.4279E-01 -8.9821E-02 -8.6143E-02
-6.9228E-02 -4.8738E-02 -4.0672E-02 -3.7281E-02 -2.4899E-02 -2.1101E-02
-1.0612E-02 -7.5464E-03 1.4604E-03 2.7410E-03 1.5202E-02 2.0539E-02
3.1183E-02 3.7239E-02 4.0939E-02 4.1657E-02 5.1387E-02 5.3940E-02
5.5283E-02 5.8607E-02 7.2127E-02 7.7518E-02 9.2347E-02 1.1021E-01
1.8627E-01 1.8897E-01 2.0060E-01 2.1777E-01 2.5033E-01 2.7639E-01
2.9292E-01 3.3026E-01 3.7177E-01 4.1795E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 6.59E-06 6.23E-06 2.96E-06 3.28E-06 8.59E-06 8.68E-06 6.41E-06
5.97E-06
res: 6.79E-06 6.34E-06 9.64E-06 8.58E-06 7.24E-06 6.64E-06 1.17E-05
1.05E-05
res: 7.90E-06 7.77E-06 1.26E-05 1.16E-05 1.79E-05 1.84E-05 1.32E-05
1.48E-05
res: 7.68E-06 1.61E-05 2.21E-05 1.73E-05 9.82E-06 8.28E-06 1.07E-05
1.19E-05
res: 9.78E-06 9.87E-06 1.23E-05 7.02E-06 7.26E-06 8.29E-06 7.89E-06
4.21E-05
ene: -2.46E-01 -1.94E-01 -1.79E-01 -1.48E-01 -9.90E-02 -8.75E-02 -6.46E-02
-5.23E-02
ene: -4.43E-02 -3.03E-02 -2.44E-02 -1.88E-02 -1.28E-02 -1.06E-02 -1.79E-03
-3.04E-04
ene: 1.54E-02 2.03E-02 2.84E-02 3.56E-02 4.27E-02 4.31E-02 4.71E-02
5.08E-02
ene: 5.22E-02 5.80E-02 6.46E-02 7.34E-02 1.08E-01 1.30E-01 1.83E-01
1.87E-01
ene: 2.12E-01 2.28E-01 2.54E-01 2.71E-01 3.23E-01 3.71E-01 3.78E-01
4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5736
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4611E-01 -1.9386E-01 -1.7864E-01 -1.4805E-01 -9.8975E-02 -8.7493E-02
-6.4620E-02 -5.2348E-02 -4.4294E-02 -3.0342E-02 -2.4397E-02 -1.8801E-02
-1.2793E-02 -1.0620E-02 -1.7894E-03 -3.0361E-04 1.5364E-02 2.0342E-02
2.8441E-02 3.5614E-02 4.2681E-02 4.3089E-02 4.7079E-02 5.0825E-02
5.2215E-02 5.7976E-02 6.4604E-02 7.3402E-02 1.0809E-01 1.2971E-01
1.8295E-01 1.8692E-01 2.1199E-01 2.2758E-01 2.5404E-01 2.7051E-01
3.2311E-01 3.7112E-01 3.7792E-01 4.1978E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 6.51E-06 3.58E-06 5.75E-06 3.22E-06 8.11E-06 8.11E-06 7.40E-06
7.23E-06
res: 6.27E-06 9.48E-06 5.92E-06 4.98E-06 5.94E-06 7.78E-06 1.21E-05
1.32E-05
res: 8.54E-06 1.02E-05 9.73E-06 8.79E-06 1.54E-05 1.58E-05 1.23E-05
1.20E-05
res: 6.91E-06 1.54E-05 1.91E-05 1.35E-05 1.06E-05 7.71E-06 9.81E-06
8.94E-06
res: 1.02E-05 1.46E-05 8.03E-06 7.56E-06 1.20E-05 2.29E-05 7.90E-05
7.76E-04
ene: -2.36E-01 -1.88E-01 -1.86E-01 -1.56E-01 -1.04E-01 -8.86E-02 -7.08E-02
-6.01E-02
ene: -3.79E-02 -2.42E-02 -2.04E-02 -1.78E-02 -1.70E-02 -1.42E-02 -1.26E-03
-1.83E-05
ene: 1.22E-02 1.56E-02 2.40E-02 2.83E-02 4.20E-02 4.23E-02 4.44E-02
4.83E-02
ene: 5.26E-02 5.69E-02 6.55E-02 6.97E-02 1.27E-01 1.46E-01 1.68E-01
1.92E-01
ene: 2.23E-01 2.51E-01 2.66E-01 3.05E-01 3.54E-01 3.88E-01 4.00E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5748
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3567E-01 -1.8836E-01 -1.8565E-01 -1.5556E-01 -1.0416E-01 -8.8623E-02
-7.0833E-02 -6.0112E-02 -3.7927E-02 -2.4170E-02 -2.0431E-02 -1.7838E-02
-1.6979E-02 -1.4174E-02 -1.2578E-03 -1.8266E-05 1.2165E-02 1.5569E-02
2.3978E-02 2.8338E-02 4.2039E-02 4.2348E-02 4.4371E-02 4.8257E-02
5.2604E-02 5.6947E-02 6.5524E-02 6.9694E-02 1.2666E-01 1.4572E-01
1.6790E-01 1.9195E-01 2.2321E-01 2.5086E-01 2.6596E-01 3.0519E-01
3.5432E-01 3.8765E-01 4.0048E-01 4.0709E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 5.63E-06 4.76E-06 4.63E-06 3.67E-06 7.43E-06 7.15E-06 8.29E-06
8.03E-06
res: 5.84E-06 5.85E-06 6.25E-06 5.97E-06 6.18E-06 8.60E-06 9.31E-06
1.20E-05
res: 1.09E-05 1.02E-05 1.01E-05 9.52E-06 1.42E-05 1.34E-05 1.29E-05
1.12E-05
res: 9.36E-06 1.25E-05 1.65E-05 1.40E-05 9.81E-06 8.20E-06 9.38E-06
8.10E-06
res: 1.22E-05 8.99E-06 1.20E-05 8.82E-06 9.06E-06 7.21E-06 1.15E-05
2.06E-05
ene: -2.21E-01 -2.04E-01 -1.75E-01 -1.64E-01 -1.02E-01 -9.37E-02 -7.39E-02
-6.87E-02
ene: -3.05E-02 -2.50E-02 -2.05E-02 -1.94E-02 -1.23E-02 -7.65E-03 -3.15E-03
-5.43E-04
ene: 9.99E-03 1.17E-02 1.77E-02 1.89E-02 4.23E-02 4.27E-02 4.56E-02
4.74E-02
ene: 5.35E-02 5.51E-02 6.69E-02 6.79E-02 1.39E-01 1.49E-01 1.66E-01
1.82E-01
ene: 2.48E-01 2.80E-01 2.95E-01 3.27E-01 3.46E-01 3.73E-01 3.90E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5760
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2109E-01 -2.0413E-01 -1.7516E-01 -1.6443E-01 -1.0179E-01 -9.3744E-02
-7.3923E-02 -6.8693E-02 -3.0490E-02 -2.5041E-02 -2.0509E-02 -1.9359E-02
-1.2338E-02 -7.6541E-03 -3.1527E-03 -5.4343E-04 9.9875E-03 1.1733E-02
1.7685E-02 1.8935E-02 4.2250E-02 4.2717E-02 4.5618E-02 4.7392E-02
5.3536E-02 5.5127E-02 6.6854E-02 6.7908E-02 1.3857E-01 1.4918E-01
1.6600E-01 1.8227E-01 2.4837E-01 2.7975E-01 2.9463E-01 3.2689E-01
3.4559E-01 3.7260E-01 3.9010E-01 4.1679E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 6.69E-06 5.97E-06 8.30E-06 7.25E-06 8.26E-06 1.27E-05 1.13E-05
1.34E-05
res: 7.58E-06 1.44E-05 1.60E-05 1.59E-05 1.03E-05 9.79E-06 1.18E-05
1.09E-05
res: 9.06E-06 1.10E-05 4.33E-06 7.96E-06 1.05E-05 1.75E-05 2.91E-06
1.25E-05
res: 1.15E-05 2.24E-05 1.44E-05 1.00E-05 9.87E-06 7.60E-06 6.30E-06
4.54E-06
res: 6.57E-06 1.45E-05 1.20E-05 1.53E-05 1.17E-05 1.12E-05 1.12E-05
3.72E-05
ene: -3.30E-01 -2.71E-01 -1.57E-01 -1.36E-01 -1.11E-01 -7.03E-02 -5.00E-02
-3.26E-02
ene: -2.64E-02 -2.23E-02 -1.71E-02 -1.48E-02 -9.41E-03 -2.99E-03 2.07E-03
6.40E-03
ene: 8.44E-03 1.44E-02 2.05E-02 2.30E-02 2.55E-02 4.43E-02 4.55E-02
4.90E-02
ene: 5.62E-02 7.05E-02 8.20E-02 1.21E-01 1.51E-01 1.90E-01 2.19E-01
2.52E-01
ene: 2.91E-01 3.04E-01 3.12E-01 3.31E-01 3.63E-01 3.77E-01 3.85E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5772
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2954E-01 -2.7068E-01 -1.5742E-01 -1.3644E-01 -1.1092E-01 -7.0258E-02
-5.0032E-02 -3.2597E-02 -2.6361E-02 -2.2258E-02 -1.7105E-02 -1.4829E-02
-9.4098E-03 -2.9902E-03 2.0733E-03 6.3952E-03 8.4413E-03 1.4400E-02
2.0491E-02 2.3032E-02 2.5482E-02 4.4343E-02 4.5526E-02 4.9043E-02
5.6180E-02 7.0516E-02 8.1951E-02 1.2073E-01 1.5148E-01 1.9015E-01
2.1940E-01 2.5198E-01 2.9076E-01 3.0379E-01 3.1152E-01 3.3121E-01
3.6336E-01 3.7694E-01 3.8456E-01 4.0166E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 6.63E-06 4.87E-06 8.30E-06 8.54E-06 6.57E-06 1.40E-05 1.06E-05
8.37E-06
res: 6.10E-06 1.92E-05 1.28E-05 1.57E-05 7.14E-06 1.36E-05 1.05E-05
1.43E-05
res: 1.21E-05 9.83E-06 9.48E-06 1.00E-05 1.17E-05 1.53E-05 1.07E-05
1.55E-05
res: 1.28E-05 1.63E-05 1.35E-05 1.21E-05 8.05E-06 8.23E-06 5.35E-06
8.28E-06
res: 7.27E-06 1.48E-05 1.20E-05 1.64E-05 1.22E-05 9.36E-06 1.18E-05
2.88E-04
ene: -3.23E-01 -2.68E-01 -1.88E-01 -1.51E-01 -9.03E-02 -6.21E-02 -4.79E-02
-3.60E-02
ene: -2.59E-02 -1.83E-02 -1.60E-02 -1.21E-02 -1.02E-02 -4.15E-03 3.77E-03
6.32E-03
ene: 9.35E-03 1.78E-02 2.14E-02 2.41E-02 2.75E-02 4.16E-02 4.54E-02
4.78E-02
ene: 5.26E-02 7.93E-02 9.04E-02 1.29E-01 1.44E-01 1.94E-01 2.30E-01
2.57E-01
ene: 2.73E-01 2.94E-01 3.09E-01 3.23E-01 3.51E-01 3.72E-01 3.82E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5784
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2344E-01 -2.6770E-01 -1.8786E-01 -1.5075E-01 -9.0327E-02 -6.2138E-02
-4.7914E-02 -3.6029E-02 -2.5946E-02 -1.8260E-02 -1.6018E-02 -1.2123E-02
-1.0162E-02 -4.1498E-03 3.7659E-03 6.3247E-03 9.3526E-03 1.7837E-02
2.1419E-02 2.4092E-02 2.7455E-02 4.1573E-02 4.5382E-02 4.7753E-02
5.2577E-02 7.9285E-02 9.0372E-02 1.2861E-01 1.4379E-01 1.9404E-01
2.2979E-01 2.5670E-01 2.7301E-01 2.9358E-01 3.0856E-01 3.2291E-01
3.5121E-01 3.7228E-01 3.8245E-01 4.1156E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 6.29E-06 3.73E-06 8.78E-06 8.38E-06 7.10E-06 8.05E-06 1.33E-05
9.51E-06
res: 6.46E-06 1.69E-05 9.83E-06 1.09E-05 8.42E-06 1.52E-05 1.06E-05
1.30E-05
res: 1.63E-05 1.60E-05 1.04E-05 1.02E-05 1.12E-05 7.03E-06 9.05E-06
7.01E-06
res: 1.13E-05 1.06E-05 1.05E-05 1.29E-05 6.85E-06 9.19E-06 9.24E-06
6.66E-06
res: 7.40E-06 1.14E-05 1.08E-05 1.71E-05 8.37E-06 1.22E-05 1.30E-05
1.32E-04
ene: -3.12E-01 -2.66E-01 -2.10E-01 -1.75E-01 -7.73E-02 -5.51E-02 -4.69E-02
-3.03E-02
ene: -2.43E-02 -1.87E-02 -1.54E-02 -1.26E-02 -9.13E-03 -9.15E-04 1.61E-03
7.89E-03
ene: 1.30E-02 2.09E-02 2.30E-02 2.56E-02 2.97E-02 3.79E-02 4.22E-02
4.44E-02
ene: 5.34E-02 7.63E-02 1.12E-01 1.43E-01 1.56E-01 1.97E-01 2.35E-01
2.45E-01
ene: 2.62E-01 2.81E-01 2.99E-01 3.06E-01 3.38E-01 3.60E-01 3.66E-01
4.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5796
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1159E-01 -2.6646E-01 -2.1021E-01 -1.7457E-01 -7.7308E-02 -5.5146E-02
-4.6921E-02 -3.0311E-02 -2.4343E-02 -1.8672E-02 -1.5400E-02 -1.2558E-02
-9.1255E-03 -9.1537E-04 1.6104E-03 7.8939E-03 1.3021E-02 2.0889E-02
2.2956E-02 2.5626E-02 2.9656E-02 3.7929E-02 4.2209E-02 4.4356E-02
5.3401E-02 7.6316E-02 1.1216E-01 1.4284E-01 1.5590E-01 1.9744E-01
2.3515E-01 2.4523E-01 2.6194E-01 2.8144E-01 2.9918E-01 3.0619E-01
3.3789E-01 3.6018E-01 3.6632E-01 4.1100E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 5.63E-06 5.13E-06 8.99E-06 9.29E-06 7.17E-06 7.31E-06 1.37E-05
1.33E-05
res: 7.75E-06 1.17E-05 7.83E-06 1.19E-05 7.18E-06 7.28E-06 1.64E-05
1.66E-05
res: 1.80E-05 1.88E-05 1.11E-05 9.86E-06 1.18E-05 1.07E-05 8.27E-06
7.11E-06
res: 9.25E-06 9.74E-06 8.41E-06 1.16E-05 7.47E-06 1.20E-05 1.04E-05
8.30E-06
res: 5.78E-06 6.82E-06 1.16E-05 1.60E-05 1.05E-05 8.24E-06 2.36E-05
2.49E-04
ene: -2.95E-01 -2.77E-01 -2.12E-01 -1.97E-01 -7.01E-02 -6.31E-02 -3.24E-02
-2.57E-02
ene: -2.20E-02 -1.99E-02 -1.97E-02 -1.62E-02 -5.44E-03 -1.96E-03 5.27E-03
8.15E-03
ene: 1.72E-02 2.04E-02 2.57E-02 2.77E-02 3.15E-02 3.54E-02 3.77E-02
3.98E-02
ene: 5.71E-02 6.48E-02 1.46E-01 1.62E-01 1.72E-01 1.86E-01 2.35E-01
2.35E-01
ene: 2.60E-01 2.67E-01 2.74E-01 2.98E-01 3.25E-01 3.30E-01 4.00E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5808
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9504E-01 -2.7695E-01 -2.1203E-01 -1.9689E-01 -7.0075E-02 -6.3086E-02
-3.2383E-02 -2.5677E-02 -2.1953E-02 -1.9917E-02 -1.9728E-02 -1.6234E-02
-5.4366E-03 -1.9606E-03 5.2671E-03 8.1499E-03 1.7220E-02 2.0360E-02
2.5667E-02 2.7691E-02 3.1526E-02 3.5425E-02 3.7676E-02 3.9759E-02
5.7119E-02 6.4820E-02 1.4631E-01 1.6209E-01 1.7178E-01 1.8590E-01
2.3479E-01 2.3547E-01 2.5989E-01 2.6746E-01 2.7395E-01 2.9845E-01
3.2500E-01 3.2995E-01 4.0013E-01 4.2180E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 6.98E-06 5.41E-06 7.36E-06 6.20E-06 8.13E-06 1.23E-05 1.12E-05
1.06E-05
res: 8.55E-06 1.35E-05 1.25E-05 1.63E-05 8.49E-06 9.80E-06 1.17E-05
1.37E-05
res: 1.20E-05 1.20E-05 6.19E-06 1.22E-05 8.09E-06 1.35E-05 8.13E-06
2.04E-05
res: 1.45E-05 2.41E-05 1.55E-05 1.63E-05 1.51E-05 8.17E-06 8.26E-06
5.20E-06
res: 1.44E-05 8.67E-06 1.11E-05 1.20E-05 7.77E-06 9.79E-06 2.81E-05
1.61E-04
ene: -3.14E-01 -2.57E-01 -1.48E-01 -1.32E-01 -1.04E-01 -6.37E-02 -5.02E-02
-4.11E-02
ene: -4.04E-02 -2.76E-02 -2.31E-02 -1.61E-02 -9.13E-03 -4.42E-03 -6.85E-04
3.09E-03
ene: 6.53E-03 8.53E-03 1.60E-02 2.73E-02 3.10E-02 4.17E-02 4.60E-02
5.06E-02
ene: 6.13E-02 7.54E-02 8.07E-02 9.55E-02 1.27E-01 1.77E-01 2.08E-01
2.33E-01
ene: 2.56E-01 2.75E-01 2.99E-01 3.17E-01 3.54E-01 3.71E-01 3.96E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5820
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1439E-01 -2.5696E-01 -1.4783E-01 -1.3216E-01 -1.0371E-01 -6.3650E-02
-5.0177E-02 -4.1078E-02 -4.0390E-02 -2.7560E-02 -2.3135E-02 -1.6060E-02
-9.1296E-03 -4.4183E-03 -6.8450E-04 3.0865E-03 6.5308E-03 8.5256E-03
1.6010E-02 2.7272E-02 3.0997E-02 4.1703E-02 4.5980E-02 5.0621E-02
6.1287E-02 7.5414E-02 8.0740E-02 9.5500E-02 1.2718E-01 1.7735E-01
2.0765E-01 2.3284E-01 2.5580E-01 2.7550E-01 2.9871E-01 3.1735E-01
3.5352E-01 3.7147E-01 3.9618E-01 4.0940E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 6.98E-06 4.75E-06 7.29E-06 8.23E-06 6.55E-06 1.35E-05 9.12E-06
9.32E-06
res: 8.75E-06 1.24E-05 1.11E-05 1.28E-05 1.55E-05 9.99E-06 1.20E-05
1.42E-05
res: 1.42E-05 1.09E-05 1.04E-05 1.24E-05 1.11E-05 1.26E-05 8.56E-06
1.40E-05
res: 1.93E-05 2.36E-05 1.48E-05 1.66E-05 1.29E-05 7.84E-06 1.25E-05
8.23E-06
res: 9.65E-06 7.24E-06 1.03E-05 7.19E-06 1.35E-05 1.66E-05 1.69E-05
1.21E-04
ene: -3.08E-01 -2.54E-01 -1.76E-01 -1.44E-01 -8.33E-02 -6.62E-02 -4.75E-02
-4.30E-02
ene: -3.84E-02 -2.69E-02 -1.73E-02 -1.41E-02 -1.07E-02 -8.59E-03 -4.28E-04
4.72E-03
ene: 9.30E-03 1.19E-02 1.77E-02 2.84E-02 3.28E-02 4.00E-02 4.24E-02
4.95E-02
ene: 5.73E-02 8.65E-02 9.21E-02 9.90E-02 1.35E-01 1.64E-01 1.91E-01
2.29E-01
ene: 2.51E-01 2.85E-01 3.11E-01 3.40E-01 3.53E-01 3.80E-01 3.92E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5832
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0843E-01 -2.5424E-01 -1.7574E-01 -1.4373E-01 -8.3306E-02 -6.6247E-02
-4.7469E-02 -4.2952E-02 -3.8360E-02 -2.6892E-02 -1.7309E-02 -1.4113E-02
-1.0672E-02 -8.5874E-03 -4.2796E-04 4.7197E-03 9.2963E-03 1.1931E-02
1.7749E-02 2.8357E-02 3.2809E-02 3.9965E-02 4.2384E-02 4.9524E-02
5.7341E-02 8.6537E-02 9.2073E-02 9.9017E-02 1.3530E-01 1.6383E-01
1.9064E-01 2.2909E-01 2.5139E-01 2.8492E-01 3.1124E-01 3.3968E-01
3.5253E-01 3.8031E-01 3.9199E-01 4.0472E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 6.66E-06 3.91E-06 8.74E-06 8.32E-06 8.71E-06 8.21E-06 1.03E-05
7.99E-06
res: 9.10E-06 1.02E-05 1.24E-05 1.34E-05 9.23E-06 1.14E-05 1.32E-05
1.26E-05
res: 1.47E-05 1.19E-05 1.08E-05 1.26E-05 1.42E-05 1.19E-05 8.36E-06
1.06E-05
res: 2.06E-05 2.24E-05 1.39E-05 1.30E-05 1.09E-05 1.43E-05 1.07E-05
1.08E-05
res: 5.89E-06 5.75E-06 8.52E-06 6.91E-06 2.03E-05 5.14E-05 3.32E-04
5.17E-04
ene: -2.97E-01 -2.53E-01 -1.97E-01 -1.64E-01 -7.29E-02 -5.89E-02 -5.20E-02
-4.35E-02
ene: -3.32E-02 -2.59E-02 -1.84E-02 -1.45E-02 -1.07E-02 -4.71E-03 2.34E-03
5.43E-03
ene: 1.36E-02 1.63E-02 2.01E-02 2.88E-02 3.33E-02 3.56E-02 3.89E-02
4.43E-02
ene: 5.96E-02 8.43E-02 1.07E-01 1.18E-01 1.51E-01 1.55E-01 1.82E-01
2.09E-01
ene: 2.59E-01 2.81E-01 3.14E-01 3.35E-01 3.61E-01 3.86E-01 3.98E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5844
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9688E-01 -2.5334E-01 -1.9670E-01 -1.6434E-01 -7.2922E-02 -5.8937E-02
-5.2024E-02 -4.3546E-02 -3.3215E-02 -2.5870E-02 -1.8378E-02 -1.4501E-02
-1.0665E-02 -4.7051E-03 2.3447E-03 5.4300E-03 1.3580E-02 1.6332E-02
2.0107E-02 2.8796E-02 3.3259E-02 3.5614E-02 3.8927E-02 4.4332E-02
5.9649E-02 8.4344E-02 1.0716E-01 1.1783E-01 1.5103E-01 1.5526E-01
1.8166E-01 2.0909E-01 2.5925E-01 2.8106E-01 3.1363E-01 3.3484E-01
3.6147E-01 3.8586E-01 3.9838E-01 4.0829E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 6.01E-06 4.72E-06 8.54E-06 9.18E-06 8.62E-06 7.94E-06 7.67E-06
6.80E-06
res: 1.06E-05 1.12E-05 1.19E-05 1.29E-05 8.64E-06 9.14E-06 1.38E-05
1.34E-05
res: 1.25E-05 1.41E-05 1.55E-05 1.54E-05 1.17E-05 1.06E-05 9.63E-06
9.80E-06
res: 2.02E-05 2.04E-05 1.53E-05 1.45E-05 1.26E-05 1.61E-05 7.90E-06
1.14E-05
res: 5.37E-06 4.17E-06 8.51E-06 7.78E-06 1.04E-05 1.23E-05 4.26E-05
1.77E-04
ene: -2.81E-01 -2.63E-01 -1.99E-01 -1.85E-01 -6.81E-02 -6.27E-02 -4.44E-02
-4.26E-02
ene: -3.16E-02 -2.70E-02 -2.12E-02 -1.89E-02 -5.54E-03 -2.90E-03 7.04E-03
8.73E-03
ene: 1.68E-02 1.96E-02 2.34E-02 2.68E-02 2.96E-02 3.14E-02 3.80E-02
3.98E-02
ene: 6.48E-02 7.35E-02 1.20E-01 1.35E-01 1.51E-01 1.67E-01 1.92E-01
1.94E-01
ene: 2.62E-01 2.66E-01 2.92E-01 3.25E-01 3.56E-01 3.78E-01 4.04E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5856
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8083E-01 -2.6345E-01 -1.9864E-01 -1.8471E-01 -6.8101E-02 -6.2749E-02
-4.4446E-02 -4.2561E-02 -3.1605E-02 -2.6995E-02 -2.1169E-02 -1.8901E-02
-5.5392E-03 -2.8994E-03 7.0404E-03 8.7337E-03 1.6762E-02 1.9578E-02
2.3390E-02 2.6845E-02 2.9582E-02 3.1352E-02 3.7970E-02 3.9761E-02
6.4756E-02 7.3477E-02 1.1999E-01 1.3525E-01 1.5065E-01 1.6731E-01
1.9208E-01 1.9432E-01 2.6172E-01 2.6610E-01 2.9245E-01 3.2467E-01
3.5616E-01 3.7822E-01 4.0426E-01 4.1862E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 6.80E-06 5.12E-06 5.48E-06 5.40E-06 7.20E-06 8.05E-06 8.14E-06
7.97E-06
res: 6.23E-06 1.46E-05 1.19E-05 1.14E-05 7.71E-06 8.50E-06 8.13E-06
1.59E-05
res: 8.48E-06 1.36E-05 1.33E-05 1.29E-05 1.28E-05 1.35E-05 6.37E-06
1.59E-05
res: 1.76E-05 2.33E-05 1.92E-05 1.17E-05 1.79E-05 7.57E-06 9.86E-06
1.25E-05
res: 1.30E-05 1.33E-05 8.36E-06 8.80E-06 8.11E-06 9.17E-06 1.81E-04
3.16E-04
ene: -2.85E-01 -2.30E-01 -1.43E-01 -1.36E-01 -9.40E-02 -8.27E-02 -7.17E-02
-4.81E-02
ene: -4.00E-02 -2.38E-02 -2.05E-02 -1.66E-02 -1.01E-02 -4.37E-03 1.02E-03
1.42E-03
ene: 5.51E-03 1.10E-02 1.61E-02 3.02E-02 3.23E-02 3.66E-02 4.88E-02
5.08E-02
ene: 6.25E-02 7.12E-02 7.59E-02 9.50E-02 9.85E-02 1.51E-01 1.98E-01
2.04E-01
ene: 2.25E-01 2.45E-01 2.64E-01 2.93E-01 3.13E-01 3.62E-01 4.10E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5868
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8477E-01 -2.3040E-01 -1.4314E-01 -1.3623E-01 -9.3959E-02 -8.2699E-02
-7.1722E-02 -4.8084E-02 -3.9989E-02 -2.3755E-02 -2.0458E-02 -1.6645E-02
-1.0092E-02 -4.3671E-03 1.0162E-03 1.4159E-03 5.5145E-03 1.0997E-02
1.6103E-02 3.0233E-02 3.2259E-02 3.6567E-02 4.8819E-02 5.0814E-02
6.2534E-02 7.1189E-02 7.5883E-02 9.5004E-02 9.8497E-02 1.5097E-01
1.9833E-01 2.0405E-01 2.2501E-01 2.4543E-01 2.6392E-01 2.9327E-01
3.1349E-01 3.6185E-01 4.0954E-01 4.2336E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 6.78E-06 4.49E-06 6.26E-06 5.66E-06 8.29E-06 7.30E-06 8.22E-06
8.61E-06
res: 6.95E-06 1.17E-05 9.55E-06 1.05E-05 9.44E-06 1.03E-05 8.09E-06
1.56E-05
res: 8.57E-06 1.67E-05 1.20E-05 1.38E-05 1.35E-05 1.31E-05 7.04E-06
1.20E-05
res: 2.03E-05 2.44E-05 2.09E-05 1.40E-05 2.12E-05 7.31E-06 7.95E-06
1.10E-05
res: 1.15E-05 1.22E-05 8.38E-06 8.01E-06 1.04E-05 5.93E-06 7.94E-06
2.46E-05
ene: -2.79E-01 -2.28E-01 -1.56E-01 -1.44E-01 -9.58E-02 -8.50E-02 -6.37E-02
-5.03E-02
ene: -3.87E-02 -2.42E-02 -1.72E-02 -1.60E-02 -1.39E-02 -9.71E-03 1.19E-03
4.84E-03
ene: 7.55E-03 1.43E-02 1.74E-02 3.08E-02 3.38E-02 3.47E-02 4.46E-02
4.93E-02
ene: 5.63E-02 7.29E-02 8.54E-02 1.00E-01 1.07E-01 1.56E-01 1.83E-01
1.92E-01
ene: 2.28E-01 2.73E-01 2.79E-01 3.14E-01 3.28E-01 3.42E-01 3.85E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5880
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7911E-01 -2.2820E-01 -1.5620E-01 -1.4404E-01 -9.5842E-02 -8.4955E-02
-6.3697E-02 -5.0345E-02 -3.8658E-02 -2.4166E-02 -1.7198E-02 -1.6010E-02
-1.3885E-02 -9.7073E-03 1.1901E-03 4.8415E-03 7.5516E-03 1.4303E-02
1.7423E-02 3.0808E-02 3.3827E-02 3.4702E-02 4.4573E-02 4.9346E-02
5.6260E-02 7.2933E-02 8.5380E-02 9.9950E-02 1.0734E-01 1.5584E-01
1.8285E-01 1.9168E-01 2.2818E-01 2.7251E-01 2.7907E-01 3.1423E-01
3.2787E-01 3.4181E-01 3.8466E-01 4.2278E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 6.50E-06 3.81E-06 6.53E-06 5.97E-06 9.48E-06 7.12E-06 1.13E-05
7.08E-06
res: 7.24E-06 7.69E-06 8.22E-06 9.95E-06 8.61E-06 9.69E-06 9.97E-06
9.58E-06
res: 1.11E-05 1.69E-05 1.23E-05 1.26E-05 1.68E-05 1.25E-05 8.05E-06
1.05E-05
res: 2.10E-05 2.51E-05 2.02E-05 1.99E-05 1.40E-05 8.41E-06 1.10E-05
5.18E-06
res: 9.31E-06 5.83E-06 8.00E-06 1.23E-05 8.56E-06 1.13E-05 9.98E-06
5.73E-05
ene: -2.68E-01 -2.28E-01 -1.73E-01 -1.52E-01 -9.96E-02 -8.67E-02 -5.79E-02
-4.86E-02
ene: -4.17E-02 -2.66E-02 -1.75E-02 -1.64E-02 -1.15E-02 -9.17E-03 2.53E-03
5.70E-03
ene: 1.12E-02 1.66E-02 2.01E-02 2.88E-02 3.28E-02 3.41E-02 3.97E-02
4.39E-02
ene: 5.73E-02 7.01E-02 9.24E-02 1.02E-01 1.24E-01 1.59E-01 1.82E-01
1.89E-01
ene: 2.42E-01 2.88E-01 2.98E-01 3.11E-01 3.35E-01 3.60E-01 3.77E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5892
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6820E-01 -2.2797E-01 -1.7286E-01 -1.5215E-01 -9.9616E-02 -8.6676E-02
-5.7919E-02 -4.8552E-02 -4.1689E-02 -2.6586E-02 -1.7537E-02 -1.6413E-02
-1.1460E-02 -9.1674E-03 2.5254E-03 5.7033E-03 1.1243E-02 1.6559E-02
2.0096E-02 2.8846E-02 3.2756E-02 3.4101E-02 3.9665E-02 4.3904E-02
5.7320E-02 7.0062E-02 9.2399E-02 1.0216E-01 1.2355E-01 1.5899E-01
1.8227E-01 1.8923E-01 2.4156E-01 2.8769E-01 2.9815E-01 3.1098E-01
3.3520E-01 3.5965E-01 3.7684E-01 3.9727E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 5.72E-06 4.54E-06 6.82E-06 6.00E-06 9.43E-06 7.78E-06 1.18E-05
1.03E-05
res: 4.27E-06 5.47E-06 8.66E-06 9.68E-06 8.50E-06 8.33E-06 1.11E-05
8.30E-06
res: 9.75E-06 1.19E-05 1.72E-05 1.47E-05 1.20E-05 1.11E-05 1.06E-05
1.09E-05
res: 2.28E-05 2.44E-05 1.97E-05 1.85E-05 1.20E-05 9.34E-06 9.21E-06
6.51E-06
res: 6.66E-06 6.01E-06 8.69E-06 6.74E-06 8.23E-06 9.74E-06 1.62E-05
8.77E-05
ene: -2.53E-01 -2.37E-01 -1.75E-01 -1.65E-01 -9.70E-02 -9.13E-02 -5.50E-02
-5.04E-02
ene: -3.90E-02 -3.26E-02 -1.92E-02 -1.88E-02 -6.04E-03 -3.06E-03 3.93E-03
9.60E-03
ene: 1.17E-02 1.55E-02 2.05E-02 2.69E-02 2.99E-02 3.33E-02 3.83E-02
4.00E-02
ene: 6.08E-02 6.54E-02 9.63E-02 9.94E-02 1.38E-01 1.47E-01 2.01E-01
2.13E-01
ene: 2.51E-01 2.64E-01 3.02E-01 3.21E-01 3.33E-01 3.51E-01 3.85E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5904
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5322E-01 -2.3731E-01 -1.7502E-01 -1.6487E-01 -9.6982E-02 -9.1272E-02
-5.5048E-02 -5.0450E-02 -3.9041E-02 -3.2552E-02 -1.9178E-02 -1.8782E-02
-6.0356E-03 -3.0624E-03 3.9272E-03 9.6029E-03 1.1715E-02 1.5457E-02
2.0452E-02 2.6906E-02 2.9894E-02 3.3273E-02 3.8303E-02 3.9951E-02
6.0801E-02 6.5420E-02 9.6296E-02 9.9410E-02 1.3756E-01 1.4678E-01
2.0118E-01 2.1250E-01 2.5058E-01 2.6379E-01 3.0183E-01 3.2133E-01
3.3348E-01 3.5096E-01 3.8474E-01 3.9853E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 6.43E-06 5.29E-06 5.05E-06 3.53E-06 9.21E-06 9.02E-06 5.05E-06
5.54E-06
res: 3.99E-06 5.15E-06 1.17E-05 9.34E-06 8.74E-06 7.79E-06 6.34E-06
9.24E-06
res: 9.55E-06 8.58E-06 1.34E-05 1.77E-05 1.27E-05 1.45E-05 1.15E-05
6.60E-06
res: 1.38E-05 1.76E-05 2.29E-05 1.61E-05 5.15E-06 3.74E-06 1.06E-05
1.30E-05
res: 1.33E-05 1.14E-05 8.17E-06 6.18E-06 8.36E-06 6.48E-06 6.76E-06
7.21E-06
ene: -2.42E-01 -1.93E-01 -1.90E-01 -1.53E-01 -9.41E-02 -9.14E-02 -6.27E-02
-4.52E-02
ene: -3.90E-02 -2.96E-02 -1.96E-02 -1.69E-02 -8.74E-03 -5.11E-03 2.61E-03
3.07E-03
ene: 8.65E-03 1.53E-02 3.06E-02 3.38E-02 3.41E-02 3.73E-02 5.25E-02
5.32E-02
ene: 5.70E-02 5.99E-02 6.65E-02 6.98E-02 1.08E-01 1.22E-01 1.76E-01
1.93E-01
ene: 2.05E-01 2.12E-01 2.79E-01 3.06E-01 3.23E-01 3.32E-01 3.57E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5916
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4225E-01 -1.9343E-01 -1.9029E-01 -1.5311E-01 -9.4078E-02 -9.1435E-02
-6.2724E-02 -4.5235E-02 -3.9014E-02 -2.9596E-02 -1.9644E-02 -1.6881E-02
-8.7402E-03 -5.1138E-03 2.6055E-03 3.0673E-03 8.6514E-03 1.5321E-02
3.0615E-02 3.3759E-02 3.4135E-02 3.7321E-02 5.2493E-02 5.3214E-02
5.7008E-02 5.9904E-02 6.6482E-02 6.9774E-02 1.0809E-01 1.2218E-01
1.7621E-01 1.9269E-01 2.0453E-01 2.1162E-01 2.7877E-01 3.0584E-01
3.2328E-01 3.3197E-01 3.5721E-01 3.7271E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 6.12E-06 4.23E-06 5.57E-06 3.42E-06 8.81E-06 8.43E-06 6.47E-06
6.77E-06
res: 5.28E-06 7.91E-06 7.47E-06 6.88E-06 6.82E-06 6.00E-06 1.00E-05
1.01E-05
res: 1.04E-05 9.54E-06 1.17E-05 1.05E-05 1.57E-05 1.83E-05 1.01E-05
1.16E-05
res: 6.57E-06 1.43E-05 1.95E-05 1.39E-05 7.55E-06 6.04E-06 1.18E-05
1.23E-05
res: 1.10E-05 9.15E-06 1.08E-05 7.77E-06 7.25E-06 8.73E-06 9.77E-06
1.02E-04
ene: -2.37E-01 -1.92E-01 -1.86E-01 -1.55E-01 -1.05E-01 -9.60E-02 -6.40E-02
-5.40E-02
ene: -3.76E-02 -2.49E-02 -2.00E-02 -1.58E-02 -1.30E-02 -1.12E-02 2.55E-03
4.68E-03
ene: 1.01E-02 1.72E-02 2.78E-02 3.28E-02 3.46E-02 3.80E-02 4.73E-02
5.06E-02
ene: 5.34E-02 5.73E-02 6.55E-02 6.84E-02 1.21E-01 1.46E-01 1.84E-01
2.08E-01
ene: 2.13E-01 2.25E-01 2.63E-01 2.88E-01 3.25E-01 3.55E-01 3.68E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5928
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3712E-01 -1.9209E-01 -1.8644E-01 -1.5534E-01 -1.0467E-01 -9.6018E-02
-6.4000E-02 -5.3970E-02 -3.7645E-02 -2.4922E-02 -2.0041E-02 -1.5799E-02
-1.2988E-02 -1.1175E-02 2.5468E-03 4.6811E-03 1.0078E-02 1.7194E-02
2.7796E-02 3.2788E-02 3.4633E-02 3.7968E-02 4.7333E-02 5.0587E-02
5.3430E-02 5.7327E-02 6.5492E-02 6.8365E-02 1.2095E-01 1.4630E-01
1.8385E-01 2.0769E-01 2.1316E-01 2.2517E-01 2.6273E-01 2.8756E-01
3.2496E-01 3.5523E-01 3.6800E-01 4.0033E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 5.61E-06 3.33E-06 4.89E-06 3.69E-06 8.24E-06 7.68E-06 6.96E-06
8.19E-06
res: 5.81E-06 8.04E-06 5.04E-06 5.88E-06 6.41E-06 5.79E-06 1.01E-05
7.48E-06
res: 1.22E-05 1.05E-05 1.04E-05 6.98E-06 1.78E-05 1.49E-05 1.03E-05
1.09E-05
res: 7.12E-06 1.28E-05 1.55E-05 1.09E-05 8.09E-06 6.59E-06 8.18E-06
1.22E-05
res: 6.39E-06 1.38E-05 9.70E-06 8.17E-06 9.08E-06 8.47E-06 6.33E-05
1.90E-05
ene: -2.27E-01 -1.93E-01 -1.80E-01 -1.60E-01 -1.13E-01 -1.01E-01 -7.60E-02
-6.60E-02
ene: -3.21E-02 -2.26E-02 -1.89E-02 -1.74E-02 -1.45E-02 -1.23E-02 3.04E-03
5.77E-03
ene: 1.15E-02 1.62E-02 2.40E-02 3.01E-02 3.53E-02 3.69E-02 4.23E-02
4.58E-02
ene: 5.40E-02 5.64E-02 6.57E-02 6.70E-02 1.40E-01 1.70E-01 1.97E-01
2.09E-01
ene: 2.26E-01 2.55E-01 2.66E-01 2.86E-01 3.41E-01 3.47E-01 3.85E-01
3.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5940
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2738E-01 -1.9295E-01 -1.7953E-01 -1.6030E-01 -1.1313E-01 -1.0106E-01
-7.5967E-02 -6.5971E-02 -3.2059E-02 -2.2598E-02 -1.8873E-02 -1.7417E-02
-1.4505E-02 -1.2267E-02 3.0388E-03 5.7680E-03 1.1476E-02 1.6168E-02
2.3993E-02 3.0061E-02 3.5286E-02 3.6923E-02 4.2301E-02 4.5780E-02
5.4018E-02 5.6367E-02 6.5748E-02 6.6975E-02 1.3971E-01 1.7005E-01
1.9697E-01 2.0928E-01 2.2554E-01 2.5519E-01 2.6563E-01 2.8613E-01
3.4112E-01 3.4717E-01 3.8483E-01 3.8906E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 5.15E-06 3.99E-06 3.89E-06 3.44E-06 7.71E-06 7.43E-06 7.81E-06
8.41E-06
res: 4.31E-06 4.84E-06 6.82E-06 5.53E-06 6.11E-06 5.87E-06 7.61E-06
7.96E-06
res: 1.15E-05 9.32E-06 1.15E-05 9.84E-06 1.36E-05 1.32E-05 1.14E-05
1.16E-05
res: 8.39E-06 1.10E-05 1.26E-05 1.11E-05 7.90E-06 7.43E-06 7.37E-06
6.52E-06
res: 1.10E-05 9.44E-06 1.02E-05 8.88E-06 6.73E-06 6.96E-06 4.23E-05
1.27E-04
ene: -2.14E-01 -2.01E-01 -1.72E-01 -1.65E-01 -1.14E-01 -1.07E-01 -8.31E-02
-7.73E-02
ene: -2.82E-02 -2.50E-02 -2.05E-02 -1.98E-02 -7.62E-03 -5.42E-03 -8.38E-04
2.96E-03
ene: 1.50E-02 1.56E-02 2.05E-02 2.33E-02 3.69E-02 3.88E-02 4.04E-02
4.27E-02
ene: 5.49E-02 5.57E-02 6.59E-02 6.63E-02 1.57E-01 1.75E-01 1.94E-01
2.15E-01
ene: 2.46E-01 2.69E-01 2.93E-01 3.11E-01 3.32E-01 3.54E-01 3.70E-01
3.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5952
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1435E-01 -2.0102E-01 -1.7177E-01 -1.6549E-01 -1.1403E-01 -1.0712E-01
-8.3066E-02 -7.7325E-02 -2.8182E-02 -2.5012E-02 -2.0488E-02 -1.9754E-02
-7.6250E-03 -5.4219E-03 -8.3788E-04 2.9643E-03 1.4981E-02 1.5608E-02
2.0530E-02 2.3328E-02 3.6870E-02 3.8775E-02 4.0387E-02 4.2656E-02
5.4872E-02 5.5666E-02 6.5890E-02 6.6310E-02 1.5717E-01 1.7506E-01
1.9375E-01 2.1478E-01 2.4559E-01 2.6946E-01 2.9259E-01 3.1068E-01
3.3153E-01 3.5427E-01 3.7026E-01 3.7404E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 6.46E-06 6.11E-06 7.49E-06 6.94E-06 9.84E-06 1.12E-05 1.50E-05
1.47E-05
res: 8.19E-06 9.99E-06 1.50E-05 1.40E-05 1.17E-05 1.15E-05 1.03E-05
8.47E-06
res: 1.32E-05 1.17E-05 1.02E-05 1.23E-05 3.25E-06 4.33E-06 2.17E-06
2.71E-06
res: 2.11E-05 2.17E-05 1.31E-05 8.90E-06 9.33E-06 8.63E-06 5.87E-06
4.91E-06
res: 1.22E-05 1.32E-05 9.65E-06 1.39E-05 1.24E-05 9.81E-06 1.24E-05
1.34E-05
ene: -3.14E-01 -2.94E-01 -1.48E-01 -1.39E-01 -1.05E-01 -9.02E-02 -3.97E-02
-3.50E-02
ene: -2.17E-02 -1.86E-02 -1.74E-02 -1.53E-02 -5.96E-03 -1.31E-03 1.09E-03
3.80E-03
ene: 7.10E-03 9.43E-03 2.09E-02 2.22E-02 2.94E-02 3.98E-02 4.68E-02
4.93E-02
ene: 6.57E-02 7.17E-02 9.27E-02 1.24E-01 1.43E-01 1.67E-01 2.43E-01
2.62E-01
ene: 2.94E-01 3.04E-01 3.14E-01 3.33E-01 3.44E-01 3.57E-01 3.73E-01
3.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5964
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1383E-01 -2.9379E-01 -1.4782E-01 -1.3911E-01 -1.0492E-01 -9.0219E-02
-3.9729E-02 -3.4985E-02 -2.1737E-02 -1.8600E-02 -1.7406E-02 -1.5330E-02
-5.9587E-03 -1.3059E-03 1.0853E-03 3.7966E-03 7.0962E-03 9.4300E-03
2.0932E-02 2.2214E-02 2.9364E-02 3.9771E-02 4.6810E-02 4.9292E-02
6.5683E-02 7.1746E-02 9.2690E-02 1.2365E-01 1.4304E-01 1.6685E-01
2.4319E-01 2.6187E-01 2.9417E-01 3.0374E-01 3.1444E-01 3.3295E-01
3.4403E-01 3.5705E-01 3.7276E-01 3.8430E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 6.48E-06 5.98E-06 7.91E-06 8.23E-06 8.92E-06 1.11E-05 1.02E-05
9.99E-06
res: 7.55E-06 1.29E-05 1.49E-05 1.53E-05 7.51E-06 9.93E-06 1.27E-05
1.50E-05
res: 1.33E-05 1.18E-05 9.72E-06 1.23E-05 8.44E-06 7.50E-06 4.04E-06
4.15E-06
res: 1.46E-05 1.92E-05 1.28E-05 1.03E-05 1.02E-05 9.33E-06 4.88E-06
5.10E-06
res: 1.10E-05 1.29E-05 1.57E-05 1.62E-05 1.23E-05 1.26E-05 2.45E-05
4.68E-05
ene: -3.08E-01 -2.89E-01 -1.79E-01 -1.65E-01 -7.95E-02 -6.97E-02 -4.27E-02
-3.97E-02
ene: -2.19E-02 -1.86E-02 -1.45E-02 -1.31E-02 -6.57E-03 -2.67E-03 1.51E-03
3.67E-03
ene: 1.05E-02 1.35E-02 2.20E-02 2.34E-02 3.13E-02 3.97E-02 4.41E-02
4.65E-02
ene: 7.27E-02 8.28E-02 9.73E-02 1.21E-01 1.51E-01 1.73E-01 2.29E-01
2.52E-01
ene: 2.75E-01 2.89E-01 3.11E-01 3.20E-01 3.52E-01 3.75E-01 3.85E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5976
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0811E-01 -2.8887E-01 -1.7860E-01 -1.6486E-01 -7.9537E-02 -6.9682E-02
-4.2652E-02 -3.9711E-02 -2.1887E-02 -1.8644E-02 -1.4541E-02 -1.3111E-02
-6.5687E-03 -2.6676E-03 1.5079E-03 3.6724E-03 1.0525E-02 1.3528E-02
2.2018E-02 2.3413E-02 3.1307E-02 3.9673E-02 4.4065E-02 4.6506E-02
7.2676E-02 8.2843E-02 9.7330E-02 1.2097E-01 1.5097E-01 1.7334E-01
2.2948E-01 2.5205E-01 2.7544E-01 2.8914E-01 3.1082E-01 3.2031E-01
3.5173E-01 3.7461E-01 3.8533E-01 4.0512E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.6300E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1752E+00 el/bohr^3 at reduced coord. 0.9625 0.7600 0.8778
ETOT 8 -185.91197330293 -5.679E-03 1.569E-03 8.098E+02 1.903E-02
4.862E-02
scprqt: <Vxc>= -4.6641565E-01 hartree
findmin : lambda_predict 2.2626E+00 etotal_predict -1.8591208604E+02
scfcge: actual 8-1-2 2.3597E+00 -1.859119733029E+02 2.3249E+02
scfcge: predict 2.2626E+00 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 8-2-0 0.0000E+00 -1.859119733029E+02 2.3249E+02

ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 1.52E-04 2.80E-04 5.56E-04 1.82E-04 1.18E-03 1.14E-03 1.19E-03
1.04E-03
res: 1.15E-03 1.06E-03 1.21E-03 8.92E-04 9.97E-04 4.74E-04 8.86E-04
1.01E-03
res: 1.08E-03 2.56E-04 6.29E-04 5.51E-04 8.50E-04 5.82E-04 2.48E-04
1.06E-04
res: 1.23E-03 9.02E-04 1.37E-03 5.02E-04 9.35E-04 1.88E-03 9.95E-04
4.35E-04
res: 3.46E-04 8.40E-04 6.92E-04 6.16E-04 4.23E-04 2.22E-04 4.68E-04
6.34E-04
ene: -3.50E-01 -2.36E-01 -1.69E-01 -1.52E-01 -9.28E-02 -7.66E-02 -2.35E-02
-4.71E-03
ene: 2.65E-03 9.23E-03 1.13E-02 2.18E-02 2.63E-02 3.85E-02 5.13E-02
5.86E-02
ene: 6.26E-02 7.51E-02 7.70E-02 8.12E-02 8.17E-02 8.68E-02 9.26E-02
9.45E-02
ene: 1.06E-01 1.08E-01 1.30E-01 1.37E-01 1.78E-01 2.17E-01 2.32E-01
2.75E-01
ene: 2.96E-01 3.18E-01 3.24E-01 3.27E-01 3.77E-01 3.85E-01 3.94E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6156
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4952E-01 -2.3647E-01 -1.6857E-01 -1.5249E-01 -9.2802E-02 -7.6623E-02
-2.3496E-02 -4.7139E-03 2.6457E-03 9.2320E-03 1.1335E-02 2.1789E-02
2.6287E-02 3.8520E-02 5.1308E-02 5.8555E-02 6.2553E-02 7.5093E-02
7.7036E-02 8.1214E-02 8.1664E-02 8.6848E-02 9.2586E-02 9.4469E-02
1.0582E-01 1.0766E-01 1.3022E-01 1.3729E-01 1.7797E-01 2.1718E-01
2.3244E-01 2.7461E-01 2.9604E-01 3.1775E-01 3.2398E-01 3.2690E-01
3.7749E-01 3.8462E-01 3.9432E-01 4.1445E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 1.60E-04 2.52E-04 2.73E-04 5.79E-04 1.30E-03 1.11E-03 1.11E-03
8.74E-04
res: 9.15E-04 9.09E-04 9.75E-04 8.00E-04 8.41E-04 1.29E-03 9.46E-04
1.16E-03
res: 1.01E-03 3.94E-04 6.22E-04 6.75E-04 9.16E-04 4.46E-04 4.52E-04
6.13E-04
res: 7.28E-04 1.14E-03 9.50E-04 4.92E-04 1.46E-03 1.40E-03 9.09E-04
4.35E-04
res: 3.67E-04 6.45E-04 7.42E-04 7.49E-04 4.01E-04 3.93E-04 4.28E-04
3.74E-04
ene: -3.43E-01 -2.46E-01 -1.76E-01 -1.55E-01 -9.24E-02 -6.01E-02 -4.23E-02
-3.76E-03
ene: 7.17E-03 1.47E-02 1.84E-02 2.47E-02 2.75E-02 3.88E-02 5.28E-02
5.66E-02
ene: 6.09E-02 6.91E-02 7.36E-02 7.73E-02 8.26E-02 8.95E-02 9.39E-02
9.61E-02
ene: 1.07E-01 1.18E-01 1.26E-01 1.41E-01 1.99E-01 2.24E-01 2.28E-01
2.78E-01
ene: 2.92E-01 3.10E-01 3.17E-01 3.28E-01 3.55E-01 3.76E-01 4.01E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6168
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4325E-01 -2.4648E-01 -1.7588E-01 -1.5484E-01 -9.2406E-02 -6.0098E-02
-4.2324E-02 -3.7613E-03 7.1715E-03 1.4738E-02 1.8417E-02 2.4729E-02
2.7480E-02 3.8754E-02 5.2802E-02 5.6601E-02 6.0875E-02 6.9070E-02
7.3564E-02 7.7282E-02 8.2617E-02 8.9542E-02 9.3881E-02 9.6107E-02
1.0705E-01 1.1810E-01 1.2643E-01 1.4055E-01 1.9883E-01 2.2357E-01
2.2816E-01 2.7796E-01 2.9159E-01 3.0986E-01 3.1660E-01 3.2770E-01
3.5508E-01 3.7554E-01 4.0074E-01 4.1309E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 1.61E-04 1.93E-04 3.08E-04 7.57E-04 8.88E-04 1.05E-03 1.42E-03
8.75E-04
res: 8.19E-04 7.97E-04 1.11E-03 9.15E-04 5.72E-04 1.50E-03 1.08E-03
1.07E-03
res: 1.00E-03 6.56E-04 3.73E-04 8.58E-04 9.99E-04 5.29E-04 4.11E-04
7.89E-04
res: 4.99E-04 7.64E-04 1.22E-03 4.93E-04 7.58E-04 1.54E-03 9.32E-04
5.06E-04
res: 4.53E-04 6.08E-04 6.15E-04 7.50E-04 6.55E-04 3.47E-04 4.81E-04
5.60E-04
ene: -3.31E-01 -2.67E-01 -1.77E-01 -1.53E-01 -1.04E-01 -6.79E-02 -2.42E-02
9.61E-04
ene: 7.19E-03 2.07E-02 2.23E-02 2.41E-02 3.02E-02 4.55E-02 5.21E-02
5.39E-02
ene: 5.93E-02 6.38E-02 7.10E-02 7.28E-02 8.29E-02 8.74E-02 9.61E-02
9.81E-02
ene: 1.09E-01 1.21E-01 1.36E-01 1.53E-01 2.03E-01 2.25E-01 2.49E-01
2.77E-01
ene: 2.84E-01 3.02E-01 3.11E-01 3.27E-01 3.37E-01 3.65E-01 3.95E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6180
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3095E-01 -2.6690E-01 -1.7667E-01 -1.5328E-01 -1.0441E-01 -6.7875E-02
-2.4235E-02 9.6111E-04 7.1874E-03 2.0669E-02 2.2303E-02 2.4127E-02
3.0168E-02 4.5477E-02 5.2135E-02 5.3926E-02 5.9286E-02 6.3849E-02
7.1040E-02 7.2823E-02 8.2939E-02 8.7358E-02 9.6118E-02 9.8145E-02
1.0922E-01 1.2095E-01 1.3615E-01 1.5267E-01 2.0274E-01 2.2509E-01
2.4925E-01 2.7691E-01 2.8416E-01 3.0210E-01 3.1065E-01 3.2662E-01
3.3742E-01 3.6549E-01 3.9508E-01 3.9964E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 1.59E-04 1.65E-04 4.77E-04 6.79E-04 7.00E-04 8.02E-04 1.03E-03
1.15E-03
res: 7.92E-04 1.07E-03 1.11E-03 1.06E-03 5.92E-04 1.35E-03 1.18E-03
8.15E-04
res: 8.93E-04 1.04E-03 4.97E-04 7.37E-04 8.92E-04 7.16E-04 6.58E-04
4.48E-04
res: 5.33E-04 4.47E-04 1.27E-03 5.22E-04 5.53E-04 1.28E-03 8.09E-04
7.72E-04
res: 6.21E-04 5.86E-04 6.14E-04 8.40E-04 7.12E-04 5.06E-04 5.51E-04
4.87E-04
ene: -3.13E-01 -2.91E-01 -1.69E-01 -1.58E-01 -1.04E-01 -8.91E-02 7.69E-04
5.86E-03
ene: 8.36E-03 1.40E-02 2.50E-02 2.51E-02 3.75E-02 4.40E-02 4.99E-02
5.15E-02
ene: 6.16E-02 6.39E-02 6.75E-02 6.97E-02 8.37E-02 8.52E-02 9.77E-02
9.85E-02
ene: 1.12E-01 1.16E-01 1.58E-01 1.75E-01 1.81E-01 2.08E-01 2.71E-01
2.81E-01
ene: 2.91E-01 3.00E-01 3.07E-01 3.22E-01 3.46E-01 3.60E-01 3.71E-01
3.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6192
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1315E-01 -2.9098E-01 -1.6884E-01 -1.5835E-01 -1.0363E-01 -8.9146E-02
7.6941E-04 5.8592E-03 8.3624E-03 1.3980E-02 2.4983E-02 2.5114E-02
3.7465E-02 4.3971E-02 4.9870E-02 5.1549E-02 6.1597E-02 6.3939E-02
6.7536E-02 6.9743E-02 8.3655E-02 8.5164E-02 9.7673E-02 9.8544E-02
1.1233E-01 1.1623E-01 1.5798E-01 1.7550E-01 1.8118E-01 2.0801E-01
2.7081E-01 2.8099E-01 2.9142E-01 3.0000E-01 3.0706E-01 3.2215E-01
3.4588E-01 3.5977E-01 3.7069E-01 3.8218E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 1.76E-04 3.21E-04 6.21E-04 3.15E-04 1.18E-03 9.70E-04 1.08E-03
1.19E-03
res: 9.63E-04 1.19E-03 1.44E-03 9.03E-04 4.81E-04 1.39E-03 1.03E-03
1.16E-03
res: 9.98E-04 8.87E-04 1.02E-03 8.06E-04 8.27E-04 1.90E-04 7.60E-04
1.71E-04
res: 8.18E-04 1.25E-03 9.29E-04 1.34E-03 8.09E-04 1.53E-03 1.85E-03
7.26E-04
res: 6.40E-04 2.98E-04 8.58E-04 5.94E-04 6.97E-04 4.77E-04 3.16E-04
5.56E-04
ene: -3.34E-01 -2.24E-01 -1.57E-01 -1.45E-01 -8.63E-02 -7.23E-02 -3.44E-02
-2.25E-02
ene: -8.57E-03 -7.36E-04 8.76E-03 2.10E-02 3.62E-02 4.23E-02 4.67E-02
5.02E-02
ene: 5.73E-02 6.67E-02 7.02E-02 7.74E-02 7.97E-02 8.30E-02 8.95E-02
9.62E-02
ene: 1.05E-01 1.17E-01 1.32E-01 1.41E-01 1.72E-01 1.90E-01 2.20E-01
2.26E-01
ene: 2.56E-01 3.00E-01 3.18E-01 3.41E-01 3.57E-01 3.92E-01 4.00E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6204
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3404E-01 -2.2396E-01 -1.5695E-01 -1.4480E-01 -8.6270E-02 -7.2255E-02
-3.4371E-02 -2.2534E-02 -8.5676E-03 -7.3580E-04 8.7626E-03 2.0980E-02
3.6166E-02 4.2335E-02 4.6719E-02 5.0207E-02 5.7298E-02 6.6657E-02
7.0240E-02 7.7376E-02 7.9666E-02 8.2969E-02 8.9488E-02 9.6192E-02
1.0542E-01 1.1672E-01 1.3215E-01 1.4051E-01 1.7169E-01 1.8951E-01
2.2022E-01 2.2642E-01 2.5584E-01 3.0018E-01 3.1812E-01 3.4129E-01
3.5708E-01 3.9166E-01 4.0018E-01 4.2539E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 1.85E-04 2.93E-04 3.10E-04 7.10E-04 1.17E-03 1.27E-03 1.01E-03
1.01E-03
res: 1.08E-03 1.17E-03 1.15E-03 7.89E-04 7.75E-04 1.03E-03 1.44E-03
1.20E-03
res: 9.48E-04 9.95E-04 8.33E-04 7.95E-04 7.05E-04 3.10E-04 2.15E-04
7.48E-04
res: 1.03E-03 1.21E-03 8.68E-04 9.78E-04 1.16E-03 1.30E-03 1.28E-03
1.02E-03
res: 7.06E-04 7.68E-04 3.85E-04 5.59E-04 7.86E-04 5.00E-04 2.51E-04
6.76E-04
ene: -3.28E-01 -2.34E-01 -1.64E-01 -1.46E-01 -8.60E-02 -5.28E-02 -4.59E-02
-3.40E-02
ene: -8.51E-05 7.08E-03 1.43E-02 2.14E-02 3.11E-02 4.19E-02 4.74E-02
4.83E-02
ene: 5.71E-02 6.43E-02 7.13E-02 7.55E-02 7.92E-02 8.34E-02 8.87E-02
9.92E-02
ene: 1.10E-01 1.18E-01 1.26E-01 1.44E-01 1.69E-01 2.08E-01 2.21E-01
2.41E-01
ene: 2.49E-01 2.93E-01 3.31E-01 3.39E-01 3.55E-01 3.90E-01 3.96E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6216
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2789E-01 -2.3372E-01 -1.6445E-01 -1.4596E-01 -8.5996E-02 -5.2844E-02
-4.5869E-02 -3.3999E-02 -8.5060E-05 7.0793E-03 1.4297E-02 2.1395E-02
3.1085E-02 4.1889E-02 4.7391E-02 4.8350E-02 5.7072E-02 6.4330E-02
7.1313E-02 7.5510E-02 7.9184E-02 8.3393E-02 8.8747E-02 9.9159E-02
1.0971E-01 1.1755E-01 1.2581E-01 1.4425E-01 1.6854E-01 2.0812E-01
2.2110E-01 2.4066E-01 2.4889E-01 2.9278E-01 3.3084E-01 3.3868E-01
3.5546E-01 3.9035E-01 3.9568E-01 4.2484E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 1.89E-04 2.43E-04 3.62E-04 8.37E-04 9.77E-04 1.12E-03 8.42E-04
1.23E-03
res: 1.15E-03 1.05E-03 8.69E-04 1.06E-03 9.19E-04 1.02E-03 1.45E-03
1.32E-03
res: 7.73E-04 9.17E-04 7.32E-04 7.00E-04 7.50E-04 7.90E-04 4.26E-04
7.51E-04
res: 6.61E-04 1.02E-03 6.96E-04 1.19E-03 9.79E-04 1.16E-03 1.12E-03
8.49E-04
res: 8.54E-04 8.47E-04 4.65E-04 6.89E-04 6.57E-04 4.45E-04 6.27E-04
4.25E-04
ene: -3.16E-01 -2.53E-01 -1.66E-01 -1.45E-01 -9.26E-02 -6.37E-02 -3.58E-02
-2.25E-02
ene: -4.36E-03 1.31E-02 2.09E-02 2.34E-02 2.63E-02 4.27E-02 4.48E-02
5.04E-02
ene: 5.70E-02 6.12E-02 6.81E-02 7.23E-02 7.96E-02 8.34E-02 9.47E-02
1.02E-01
ene: 1.14E-01 1.19E-01 1.22E-01 1.56E-01 1.58E-01 2.26E-01 2.33E-01
2.49E-01
ene: 2.57E-01 2.80E-01 3.14E-01 3.38E-01 3.77E-01 3.78E-01 3.98E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6228
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1584E-01 -2.5346E-01 -1.6551E-01 -1.4513E-01 -9.2595E-02 -6.3706E-02
-3.5808E-02 -2.2483E-02 -4.3602E-03 1.3120E-02 2.0925E-02 2.3374E-02
2.6285E-02 4.2652E-02 4.4809E-02 5.0425E-02 5.7048E-02 6.1240E-02
6.8121E-02 7.2334E-02 7.9553E-02 8.3361E-02 9.4688E-02 1.0227E-01
1.1395E-01 1.1911E-01 1.2162E-01 1.5557E-01 1.5758E-01 2.2566E-01
2.3278E-01 2.4910E-01 2.5669E-01 2.8009E-01 3.1366E-01 3.3784E-01
3.7717E-01 3.7796E-01 3.9790E-01 4.0245E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 1.90E-04 2.04E-04 5.25E-04 7.43E-04 8.71E-04 9.58E-04 7.13E-04
1.14E-03
res: 9.93E-04 1.07E-03 9.88E-04 1.03E-03 1.05E-03 1.10E-03 1.27E-03
1.10E-03
res: 8.02E-04 9.45E-04 6.82E-04 6.11E-04 7.69E-04 8.16E-04 6.77E-04
6.05E-04
res: 6.92E-04 7.91E-04 7.29E-04 8.23E-04 1.18E-03 1.17E-03 8.49E-04
8.09E-04
res: 9.32E-04 9.00E-04 5.56E-04 6.14E-04 6.43E-04 7.01E-04 4.97E-04
5.60E-04
ene: -2.98E-01 -2.77E-01 -1.59E-01 -1.50E-01 -9.16E-02 -8.03E-02 -2.71E-02
-1.57E-02
ene: -2.36E-03 7.19E-03 2.74E-02 2.79E-02 2.96E-02 3.59E-02 4.54E-02
5.14E-02
ene: 5.66E-02 5.86E-02 6.70E-02 6.95E-02 8.13E-02 8.22E-02 1.02E-01
1.04E-01
ene: 1.15E-01 1.16E-01 1.29E-01 1.41E-01 1.83E-01 2.15E-01 2.36E-01
2.48E-01
ene: 2.70E-01 2.82E-01 3.17E-01 3.38E-01 3.54E-01 3.72E-01 4.05E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6240
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9844E-01 -2.7683E-01 -1.5867E-01 -1.4967E-01 -9.1634E-02 -8.0268E-02
-2.7078E-02 -1.5654E-02 -2.3583E-03 7.1855E-03 2.7430E-02 2.7938E-02
2.9638E-02 3.5893E-02 4.5444E-02 5.1429E-02 5.6596E-02 5.8628E-02
6.6997E-02 6.9514E-02 8.1287E-02 8.2203E-02 1.0159E-01 1.0383E-01
1.1485E-01 1.1643E-01 1.2927E-01 1.4150E-01 1.8252E-01 2.1503E-01
2.3615E-01 2.4763E-01 2.6954E-01 2.8233E-01 3.1681E-01 3.3773E-01
3.5388E-01 3.7200E-01 4.0470E-01 4.0927E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 2.02E-04 4.37E-04 5.95E-04 5.23E-04 4.83E-04 1.19E-03 1.72E-03
1.19E-03
res: 7.98E-04 1.29E-03 9.78E-04 1.02E-03 4.20E-04 8.09E-04 9.19E-04
9.90E-04
res: 1.39E-03 7.92E-04 1.10E-03 1.25E-03 7.79E-04 3.03E-04 2.23E-04
7.30E-04
res: 7.80E-04 1.22E-03 1.21E-03 1.22E-03 1.65E-03 7.80E-04 1.27E-03
1.66E-03
res: 9.66E-04 6.28E-04 9.33E-04 8.14E-04 6.76E-04 5.48E-04 6.44E-04
3.06E-04
ene: -3.04E-01 -2.00E-01 -1.56E-01 -1.35E-01 -9.87E-02 -6.29E-02 -4.91E-02
-3.82E-02
ene: -2.09E-02 2.35E-03 1.38E-02 2.18E-02 3.51E-02 4.29E-02 4.44E-02
4.62E-02
ene: 5.22E-02 5.80E-02 6.55E-02 7.26E-02 8.12E-02 8.60E-02 8.90E-02
9.33E-02
ene: 1.01E-01 1.09E-01 1.31E-01 1.42E-01 1.45E-01 1.71E-01 2.01E-01
2.23E-01
ene: 2.35E-01 2.53E-01 2.76E-01 3.06E-01 3.18E-01 3.63E-01 4.00E-01
4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6252
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0371E-01 -1.9985E-01 -1.5552E-01 -1.3499E-01 -9.8718E-02 -6.2882E-02
-4.9134E-02 -3.8187E-02 -2.0900E-02 2.3457E-03 1.3831E-02 2.1769E-02
3.5107E-02 4.2868E-02 4.4421E-02 4.6236E-02 5.2184E-02 5.8034E-02
6.5497E-02 7.2636E-02 8.1153E-02 8.5982E-02 8.9015E-02 9.3311E-02
1.0140E-01 1.0895E-01 1.3052E-01 1.4242E-01 1.4547E-01 1.7119E-01
2.0090E-01 2.2322E-01 2.3461E-01 2.5268E-01 2.7629E-01 3.0643E-01
3.1843E-01 3.6343E-01 4.0010E-01 4.6528E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 2.11E-04 3.92E-04 5.79E-04 5.23E-04 5.01E-04 1.45E-03 1.26E-03
1.30E-03
res: 1.22E-03 1.20E-03 1.04E-03 7.53E-04 8.74E-04 1.04E-03 9.16E-04
9.62E-04
res: 1.34E-03 8.75E-04 1.07E-03 1.22E-03 9.38E-04 4.26E-04 3.37E-04
8.25E-04
res: 7.80E-04 1.03E-03 1.20E-03 1.14E-03 1.06E-03 1.20E-03 1.25E-03
1.49E-03
res: 1.08E-03 1.02E-03 6.20E-04 4.84E-04 8.28E-04 6.11E-04 5.54E-04
3.82E-04
ene: -2.98E-01 -2.09E-01 -1.54E-01 -1.42E-01 -9.11E-02 -6.24E-02 -5.31E-02
-4.53E-02
ene: -6.81E-03 6.86E-03 1.13E-02 2.08E-02 2.88E-02 3.90E-02 4.29E-02
4.48E-02
ene: 5.22E-02 5.76E-02 6.63E-02 7.46E-02 7.55E-02 8.61E-02 8.75E-02
9.76E-02
ene: 1.05E-01 1.13E-01 1.22E-01 1.36E-01 1.51E-01 1.85E-01 1.98E-01
2.35E-01
ene: 2.43E-01 2.60E-01 2.81E-01 2.92E-01 3.44E-01 3.98E-01 4.07E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6264
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9783E-01 -2.0910E-01 -1.5447E-01 -1.4233E-01 -9.1083E-02 -6.2443E-02
-5.3089E-02 -4.5343E-02 -6.8097E-03 6.8647E-03 1.1342E-02 2.0776E-02
2.8764E-02 3.9024E-02 4.2887E-02 4.4824E-02 5.2235E-02 5.7613E-02
6.6347E-02 7.4649E-02 7.5537E-02 8.6113E-02 8.7545E-02 9.7593E-02
1.0489E-01 1.1277E-01 1.2221E-01 1.3575E-01 1.5069E-01 1.8507E-01
1.9800E-01 2.3462E-01 2.4288E-01 2.6042E-01 2.8059E-01 2.9227E-01
3.4370E-01 3.9836E-01 4.0734E-01 4.1703E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 2.19E-04 3.15E-04 5.66E-04 6.83E-04 6.37E-04 1.41E-03 8.74E-04
1.26E-03
res: 1.23E-03 1.29E-03 1.09E-03 9.57E-04 1.18E-03 1.09E-03 1.07E-03
1.06E-03
res: 1.18E-03 1.02E-03 8.86E-04 1.01E-03 9.06E-04 6.69E-04 6.27E-04
7.69E-04
res: 8.25E-04 8.46E-04 1.07E-03 9.00E-04 1.29E-03 1.23E-03 1.22E-03
1.28E-03
res: 1.05E-03 1.12E-03 5.85E-04 4.41E-04 6.10E-04 6.89E-04 4.63E-04
5.98E-04
ene: -2.86E-01 -2.27E-01 -1.52E-01 -1.44E-01 -8.21E-02 -6.97E-02 -6.61E-02
-3.20E-02
ene: -7.83E-03 1.74E-03 1.47E-02 2.03E-02 2.48E-02 3.88E-02 4.13E-02
4.67E-02
ene: 5.13E-02 5.52E-02 6.57E-02 6.86E-02 7.96E-02 8.80E-02 8.84E-02
1.01E-01
ene: 1.09E-01 1.14E-01 1.19E-01 1.28E-01 1.65E-01 1.91E-01 2.01E-01
2.27E-01
ene: 2.47E-01 2.72E-01 2.94E-01 3.29E-01 3.56E-01 3.81E-01 4.16E-01
4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6276
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8631E-01 -2.2748E-01 -1.5209E-01 -1.4421E-01 -8.2060E-02 -6.9665E-02
-6.6139E-02 -3.1982E-02 -7.8344E-03 1.7388E-03 1.4723E-02 2.0272E-02
2.4796E-02 3.8828E-02 4.1262E-02 4.6685E-02 5.1341E-02 5.5210E-02
6.5664E-02 6.8609E-02 7.9585E-02 8.7961E-02 8.8352E-02 1.0126E-01
1.0898E-01 1.1443E-01 1.1870E-01 1.2832E-01 1.6520E-01 1.9112E-01
2.0143E-01 2.2746E-01 2.4670E-01 2.7214E-01 2.9388E-01 3.2946E-01
3.5591E-01 3.8123E-01 4.1621E-01 4.2047E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 2.29E-04 2.59E-04 6.92E-04 7.57E-04 8.66E-04 1.07E-03 7.66E-04
1.00E-03
res: 1.24E-03 1.27E-03 9.59E-04 9.36E-04 1.23E-03 1.21E-03 9.95E-04
1.10E-03
res: 9.75E-04 9.83E-04 8.23E-04 9.75E-04 8.20E-04 7.31E-04 8.41E-04
7.59E-04
res: 8.68E-04 9.52E-04 7.98E-04 8.17E-04 1.33E-03 1.21E-03 1.21E-03
1.22E-03
res: 9.05E-04 9.85E-04 5.71E-04 5.90E-04 6.32E-04 7.20E-04 4.88E-04
5.04E-04
ene: -2.70E-01 -2.49E-01 -1.48E-01 -1.45E-01 -8.24E-02 -7.84E-02 -5.51E-02
-3.28E-02
ene: -1.83E-02 -7.51E-03 2.07E-02 2.37E-02 3.47E-02 3.76E-02 3.84E-02
4.68E-02
ene: 4.95E-02 5.05E-02 6.47E-02 6.50E-02 8.43E-02 8.75E-02 9.42E-02
1.00E-01
ene: 1.11E-01 1.12E-01 1.21E-01 1.24E-01 1.85E-01 1.95E-01 2.04E-01
2.16E-01
ene: 2.47E-01 2.68E-01 3.26E-01 3.49E-01 3.68E-01 3.83E-01 3.95E-01
4.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6288
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6976E-01 -2.4935E-01 -1.4785E-01 -1.4466E-01 -8.2413E-02 -7.8404E-02
-5.5139E-02 -3.2772E-02 -1.8341E-02 -7.5079E-03 2.0722E-02 2.3700E-02
3.4676E-02 3.7643E-02 3.8438E-02 4.6792E-02 4.9542E-02 5.0512E-02
6.4747E-02 6.5031E-02 8.4324E-02 8.7482E-02 9.4249E-02 1.0032E-01
1.1103E-01 1.1178E-01 1.2110E-01 1.2392E-01 1.8523E-01 1.9473E-01
2.0412E-01 2.1620E-01 2.4679E-01 2.6762E-01 3.2582E-01 3.4879E-01
3.6755E-01 3.8281E-01 3.9476E-01 4.3454E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 2.30E-04 2.97E-04 6.51E-04 8.20E-04 8.62E-04 9.85E-04 1.04E-03
1.59E-03
res: 1.29E-03 1.51E-03 1.03E-03 9.14E-04 4.85E-04 5.18E-04 7.19E-04
8.33E-04
res: 1.47E-03 1.39E-03 8.96E-04 1.18E-03 4.05E-04 2.71E-04 5.89E-04
6.41E-04
res: 7.55E-04 6.27E-04 1.19E-03 1.28E-03 1.29E-03 1.35E-03 1.43E-03
1.24E-03
res: 1.26E-03 1.20E-03 1.05E-03 1.14E-03 5.86E-04 6.09E-04 5.29E-04
4.03E-04
ene: -2.60E-01 -2.06E-01 -1.67E-01 -1.37E-01 -7.59E-02 -7.02E-02 -6.65E-02
-2.96E-02
ene: -1.93E-02 -3.26E-03 1.44E-04 2.21E-02 4.09E-02 4.36E-02 4.61E-02
4.90E-02
ene: 5.27E-02 6.38E-02 6.55E-02 7.21E-02 8.00E-02 8.45E-02 8.70E-02
8.81E-02
ene: 9.32E-02 9.91E-02 1.08E-01 1.19E-01 1.51E-01 1.59E-01 2.11E-01
2.27E-01
ene: 2.34E-01 2.44E-01 2.58E-01 2.71E-01 2.79E-01 3.08E-01 4.31E-01
4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6300
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5997E-01 -2.0600E-01 -1.6676E-01 -1.3663E-01 -7.5865E-02 -7.0151E-02
-6.6494E-02 -2.9605E-02 -1.9279E-02 -3.2628E-03 1.4414E-04 2.2080E-02
4.0924E-02 4.3644E-02 4.6075E-02 4.8955E-02 5.2733E-02 6.3804E-02
6.5548E-02 7.2136E-02 7.9970E-02 8.4502E-02 8.6978E-02 8.8053E-02
9.3177E-02 9.9056E-02 1.0774E-01 1.1867E-01 1.5115E-01 1.5888E-01
2.1089E-01 2.2672E-01 2.3392E-01 2.4411E-01 2.5776E-01 2.7093E-01
2.7949E-01 3.0843E-01 4.3067E-01 4.7287E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 2.44E-04 3.10E-04 5.81E-04 7.62E-04 7.55E-04 1.09E-03 1.06E-03
1.43E-03
res: 1.55E-03 1.38E-03 1.10E-03 9.73E-04 6.67E-04 6.32E-04 8.54E-04
7.36E-04
res: 1.37E-03 1.22E-03 1.18E-03 1.25E-03 4.53E-04 7.16E-04 1.10E-03
6.48E-04
res: 4.67E-04 1.00E-03 1.05E-03 5.94E-04 1.46E-03 1.46E-03 1.50E-03
1.46E-03
res: 8.75E-04 8.76E-04 1.22E-03 1.01E-03 5.84E-04 5.66E-04 5.22E-04
3.62E-04
ene: -2.55E-01 -2.01E-01 -1.75E-01 -1.43E-01 -8.14E-02 -6.54E-02 -6.09E-02
-3.62E-02
ene: -1.62E-02 -7.49E-03 4.45E-03 1.71E-02 4.00E-02 4.23E-02 4.45E-02
4.65E-02
ene: 5.05E-02 6.24E-02 6.34E-02 6.93E-02 7.80E-02 8.61E-02 8.71E-02
9.25E-02
ene: 9.85E-02 1.01E-01 1.06E-01 1.16E-01 1.59E-01 1.70E-01 2.02E-01
2.18E-01
ene: 2.34E-01 2.43E-01 2.68E-01 3.00E-01 3.03E-01 3.48E-01 4.33E-01
4.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6312
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5453E-01 -2.0143E-01 -1.7531E-01 -1.4350E-01 -8.1352E-02 -6.5386E-02
-6.0920E-02 -3.6238E-02 -1.6223E-02 -7.4925E-03 4.4490E-03 1.7121E-02
4.0031E-02 4.2278E-02 4.4478E-02 4.6503E-02 5.0491E-02 6.2379E-02
6.3362E-02 6.9275E-02 7.8021E-02 8.6137E-02 8.7097E-02 9.2499E-02
9.8512E-02 1.0054E-01 1.0588E-01 1.1633E-01 1.5895E-01 1.6962E-01
2.0169E-01 2.1808E-01 2.3418E-01 2.4267E-01 2.6790E-01 3.0008E-01
3.0273E-01 3.4762E-01 4.3303E-01 4.4667E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 2.61E-04 3.52E-04 4.49E-04 6.75E-04 7.48E-04 1.24E-03 1.07E-03
1.27E-03
res: 1.38E-03 1.24E-03 1.16E-03 1.41E-03 6.18E-04 9.26E-04 9.14E-04
7.56E-04
res: 1.18E-03 1.11E-03 1.42E-03 1.50E-03 5.97E-04 7.84E-04 8.76E-04
7.79E-04
res: 6.65E-04 9.13E-04 9.80E-04 6.41E-04 1.55E-03 1.49E-03 1.48E-03
1.53E-03
res: 8.44E-04 7.01E-04 1.08E-03 8.98E-04 5.16E-04 4.94E-04 4.19E-04
4.67E-04
ene: -2.44E-01 -1.93E-01 -1.91E-01 -1.54E-01 -8.25E-02 -6.14E-02 -5.36E-02
-4.38E-02
ene: -1.89E-02 -5.78E-03 2.40E-03 1.14E-02 3.82E-02 3.89E-02 4.07E-02
4.73E-02
ene: 4.84E-02 5.83E-02 6.24E-02 6.50E-02 7.91E-02 8.56E-02 8.81E-02
9.51E-02
ene: 1.01E-01 1.05E-01 1.08E-01 1.15E-01 1.72E-01 1.79E-01 1.93E-01
2.06E-01
ene: 2.39E-01 2.63E-01 2.95E-01 3.35E-01 3.44E-01 3.90E-01 3.94E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6324
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4395E-01 -1.9285E-01 -1.9128E-01 -1.5407E-01 -8.2515E-02 -6.1426E-02
-5.3625E-02 -4.3849E-02 -1.8866E-02 -5.7814E-03 2.4024E-03 1.1441E-02
3.8169E-02 3.8910E-02 4.0670E-02 4.7271E-02 4.8361E-02 5.8333E-02
6.2360E-02 6.4970E-02 7.9077E-02 8.5588E-02 8.8053E-02 9.5066E-02
1.0065E-01 1.0507E-01 1.0818E-01 1.1542E-01 1.7182E-01 1.7893E-01
1.9268E-01 2.0615E-01 2.3880E-01 2.6294E-01 2.9532E-01 3.3472E-01
3.4413E-01 3.9048E-01 3.9437E-01 4.2589E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 2.94E-04 3.56E-04 4.39E-04 5.48E-04 9.17E-04 1.15E-03 1.14E-03
1.14E-03
res: 1.33E-03 1.31E-03 1.03E-03 1.26E-03 5.85E-04 1.08E-03 9.41E-04
8.45E-04
res: 1.07E-03 1.36E-03 1.07E-03 1.34E-03 6.34E-04 6.28E-04 9.15E-04
9.21E-04
res: 7.23E-04 7.91E-04 9.62E-04 7.92E-04 1.50E-03 1.51E-03 1.48E-03
1.53E-03
res: 7.84E-04 8.55E-04 6.74E-04 7.76E-04 4.60E-04 3.99E-04 3.76E-04
4.04E-04
ene: -2.29E-01 -2.11E-01 -1.81E-01 -1.67E-01 -7.73E-02 -6.77E-02 -4.71E-02
-4.22E-02
ene: -2.24E-02 -1.24E-02 2.98E-03 9.15E-03 3.64E-02 3.76E-02 3.99E-02
4.31E-02
ene: 5.10E-02 5.44E-02 6.15E-02 6.23E-02 8.14E-02 8.38E-02 8.98E-02
9.21E-02
ene: 1.05E-01 1.07E-01 1.12E-01 1.15E-01 1.81E-01 1.84E-01 1.88E-01
1.95E-01
ene: 2.63E-01 2.98E-01 3.04E-01 3.44E-01 3.66E-01 3.88E-01 4.06E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6336
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2890E-01 -2.1063E-01 -1.8074E-01 -1.6713E-01 -7.7282E-02 -6.7673E-02
-4.7081E-02 -4.2205E-02 -2.2377E-02 -1.2372E-02 2.9797E-03 9.1486E-03
3.6355E-02 3.7599E-02 3.9896E-02 4.3124E-02 5.0966E-02 5.4394E-02
6.1510E-02 6.2267E-02 8.1354E-02 8.3826E-02 8.9812E-02 9.2128E-02
1.0538E-01 1.0672E-01 1.1225E-01 1.1452E-01 1.8131E-01 1.8392E-01
1.8796E-01 1.9530E-01 2.6312E-01 2.9837E-01 3.0357E-01 3.4395E-01
3.6623E-01 3.8805E-01 4.0577E-01 4.1575E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 1.50E-04 1.70E-04 5.36E-04 5.81E-04 1.24E-03 1.03E-03 8.95E-04
1.59E-03
res: 9.68E-04 1.07E-03 7.52E-04 7.19E-04 8.47E-04 5.53E-04 1.02E-03
7.46E-04
res: 3.09E-04 9.60E-04 9.54E-04 6.32E-04 6.35E-04 1.17E-03 1.44E-04
5.15E-05
res: 1.24E-03 1.40E-03 9.30E-04 7.15E-04 1.04E-03 1.77E-03 1.04E-03
9.14E-04
res: 8.25E-04 3.60E-04 5.88E-04 5.59E-04 2.37E-04 4.35E-04 5.71E-04
5.04E-04
ene: -3.44E-01 -2.53E-01 -1.65E-01 -1.43E-01 -9.89E-02 -6.31E-02 -4.01E-02
-4.26E-03
ene: 3.55E-03 9.90E-03 1.47E-02 2.48E-02 2.95E-02 4.09E-02 4.88E-02
5.93E-02
ene: 6.80E-02 7.15E-02 7.22E-02 7.88E-02 8.08E-02 8.33E-02 9.17E-02
9.36E-02
ene: 1.07E-01 1.24E-01 1.28E-01 1.38E-01 1.80E-01 2.26E-01 2.28E-01
2.72E-01
ene: 2.98E-01 3.00E-01 3.17E-01 3.32E-01 3.73E-01 3.88E-01 3.96E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6348
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4417E-01 -2.5331E-01 -1.6539E-01 -1.4255E-01 -9.8865E-02 -6.3091E-02
-4.0089E-02 -4.2615E-03 3.5518E-03 9.8956E-03 1.4697E-02 2.4768E-02
2.9483E-02 4.0891E-02 4.8842E-02 5.9281E-02 6.8036E-02 7.1531E-02
7.2186E-02 7.8825E-02 8.0778E-02 8.3281E-02 9.1744E-02 9.3560E-02
1.0741E-01 1.2378E-01 1.2755E-01 1.3823E-01 1.8004E-01 2.2614E-01
2.2840E-01 2.7224E-01 2.9764E-01 3.0048E-01 3.1660E-01 3.3205E-01
3.7344E-01 3.8809E-01 3.9592E-01 4.1334E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 1.60E-04 1.82E-04 2.57E-04 9.31E-04 9.88E-04 1.25E-03 1.27E-03
1.19E-03
res: 1.41E-03 8.95E-04 1.00E-03 8.12E-04 6.85E-04 7.76E-04 1.05E-03
7.65E-04
res: 4.55E-04 1.05E-03 5.82E-04 9.31E-04 6.32E-04 1.07E-03 3.90E-04
1.42E-04
res: 9.85E-04 1.45E-03 9.96E-04 6.77E-04 1.41E-03 1.03E-03 1.38E-03
4.99E-04
res: 1.15E-03 4.04E-04 6.11E-04 5.44E-04 4.14E-04 3.86E-04 6.14E-04
4.85E-04
ene: -3.38E-01 -2.56E-01 -1.89E-01 -1.41E-01 -9.61E-02 -5.25E-02 -3.67E-02
-3.89E-03
ene: 8.18E-03 1.03E-02 1.99E-02 2.42E-02 3.06E-02 4.04E-02 5.14E-02
5.64E-02
ene: 6.61E-02 6.71E-02 7.38E-02 7.49E-02 8.00E-02 8.66E-02 9.06E-02
9.55E-02
ene: 1.08E-01 1.24E-01 1.32E-01 1.42E-01 1.88E-01 2.24E-01 2.47E-01
2.64E-01
ene: 2.91E-01 3.01E-01 3.12E-01 3.28E-01 3.57E-01 3.73E-01 3.91E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6360
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3800E-01 -2.5576E-01 -1.8885E-01 -1.4145E-01 -9.6142E-02 -5.2462E-02
-3.6748E-02 -3.8908E-03 8.1781E-03 1.0302E-02 1.9903E-02 2.4179E-02
3.0579E-02 4.0444E-02 5.1425E-02 5.6421E-02 6.6116E-02 6.7059E-02
7.3834E-02 7.4890E-02 7.9960E-02 8.6554E-02 9.0647E-02 9.5518E-02
1.0829E-01 1.2395E-01 1.3242E-01 1.4231E-01 1.8839E-01 2.2433E-01
2.4692E-01 2.6406E-01 2.9146E-01 3.0057E-01 3.1179E-01 3.2761E-01
3.5716E-01 3.7273E-01 3.9089E-01 4.1499E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 1.61E-04 1.77E-04 2.31E-04 7.35E-04 9.54E-04 1.58E-03 1.51E-03
8.90E-04
res: 1.16E-03 1.02E-03 9.59E-04 9.44E-04 6.36E-04 1.25E-03 8.94E-04
8.44E-04
res: 7.21E-04 1.00E-03 5.07E-04 9.71E-04 5.46E-04 1.01E-03 6.09E-04
4.05E-04
res: 6.63E-04 1.41E-03 1.25E-03 6.31E-04 1.46E-03 8.93E-04 9.14E-04
6.34E-04
res: 5.39E-04 1.23E-03 6.15E-04 6.04E-04 4.87E-04 6.62E-04 5.63E-04
5.85E-04
ene: -3.26E-01 -2.67E-01 -1.99E-01 -1.56E-01 -9.26E-02 -5.00E-02 -2.44E-02
3.75E-03
ene: 9.23E-03 1.69E-02 2.11E-02 2.48E-02 3.21E-02 4.55E-02 5.06E-02
5.32E-02
ene: 6.30E-02 6.37E-02 6.90E-02 7.43E-02 8.08E-02 8.62E-02 9.15E-02
9.67E-02
ene: 1.10E-01 1.20E-01 1.48E-01 1.54E-01 2.02E-01 2.14E-01 2.60E-01
2.64E-01
ene: 2.83E-01 3.03E-01 3.06E-01 3.14E-01 3.39E-01 3.59E-01 3.83E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6372
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2592E-01 -2.6736E-01 -1.9864E-01 -1.5634E-01 -9.2595E-02 -5.0041E-02
-2.4352E-02 3.7535E-03 9.2330E-03 1.6908E-02 2.1101E-02 2.4804E-02
3.2131E-02 4.5526E-02 5.0582E-02 5.3238E-02 6.2957E-02 6.3701E-02
6.8960E-02 7.4294E-02 8.0839E-02 8.6238E-02 9.1487E-02 9.6663E-02
1.1032E-01 1.1960E-01 1.4772E-01 1.5396E-01 2.0243E-01 2.1390E-01
2.6026E-01 2.6424E-01 2.8346E-01 3.0250E-01 3.0570E-01 3.1439E-01
3.3924E-01 3.5949E-01 3.8331E-01 4.0232E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 1.55E-04 1.58E-04 3.20E-04 4.86E-04 1.22E-03 1.48E-03 1.35E-03
9.58E-04
res: 8.52E-04 1.04E-03 1.10E-03 1.04E-03 5.94E-04 1.25E-03 7.28E-04
1.19E-03
res: 8.22E-04 8.17E-04 5.98E-04 8.10E-04 6.25E-04 1.19E-03 4.90E-04
5.79E-04
res: 7.73E-04 1.04E-03 1.29E-03 6.28E-04 6.75E-04 1.32E-03 8.82E-04
6.53E-04
res: 7.82E-04 7.32E-04 1.05E-03 6.84E-04 5.53E-04 6.74E-04 7.88E-04
5.09E-04
ene: -3.09E-01 -2.88E-01 -1.92E-01 -1.76E-01 -8.19E-02 -6.69E-02 -6.64E-04
8.19E-03
ene: 1.02E-02 1.35E-02 2.25E-02 2.58E-02 3.83E-02 4.40E-02 5.02E-02
5.17E-02
ene: 6.22E-02 6.46E-02 6.55E-02 7.04E-02 8.25E-02 8.42E-02 9.38E-02
9.58E-02
ene: 1.13E-01 1.16E-01 1.67E-01 1.77E-01 1.89E-01 2.05E-01 2.57E-01
2.65E-01
ene: 2.89E-01 2.95E-01 3.04E-01 3.12E-01 3.35E-01 3.52E-01 3.77E-01
4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6384
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0862E-01 -2.8769E-01 -1.9171E-01 -1.7567E-01 -8.1920E-02 -6.6854E-02
-6.6390E-04 8.1913E-03 1.0160E-02 1.3548E-02 2.2466E-02 2.5807E-02
3.8316E-02 4.4024E-02 5.0241E-02 5.1740E-02 6.2213E-02 6.4608E-02
6.5488E-02 7.0367E-02 8.2538E-02 8.4212E-02 9.3817E-02 9.5779E-02
1.1311E-01 1.1611E-01 1.6745E-01 1.7664E-01 1.8922E-01 2.0544E-01
2.5698E-01 2.6523E-01 2.8906E-01 2.9481E-01 3.0410E-01 3.1150E-01
3.3516E-01 3.5232E-01 3.7651E-01 4.0308E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 1.73E-04 2.05E-04 5.65E-04 7.53E-04 1.16E-03 1.29E-03 7.05E-04
1.20E-03
res: 1.55E-03 1.10E-03 1.43E-03 7.60E-04 4.66E-04 1.27E-03 9.60E-04
9.04E-04
res: 1.11E-03 6.25E-04 1.03E-03 8.19E-04 7.29E-04 4.57E-04 7.16E-04
2.50E-04
res: 1.12E-03 8.08E-04 1.16E-03 1.28E-03 1.19E-03 1.18E-03 1.43E-03
1.13E-03
res: 7.04E-04 1.09E-03 3.70E-04 5.81E-04 5.31E-04 7.65E-04 2.59E-04
5.83E-04
ene: -3.29E-01 -2.40E-01 -1.54E-01 -1.36E-01 -9.41E-02 -5.16E-02 -4.23E-02
-2.43E-02
ene: -1.41E-02 -5.04E-03 9.17E-03 2.61E-02 3.48E-02 4.16E-02 4.70E-02
5.13E-02
ene: 6.08E-02 6.50E-02 6.69E-02 7.66E-02 8.13E-02 8.64E-02 8.92E-02
9.59E-02
ene: 1.12E-01 1.14E-01 1.29E-01 1.42E-01 1.74E-01 1.89E-01 2.20E-01
2.38E-01
ene: 2.64E-01 2.97E-01 3.11E-01 3.25E-01 3.63E-01 3.79E-01 3.94E-01
4.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6396
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2880E-01 -2.4014E-01 -1.5432E-01 -1.3594E-01 -9.4136E-02 -5.1627E-02
-4.2297E-02 -2.4344E-02 -1.4053E-02 -5.0392E-03 9.1718E-03 2.6062E-02
3.4839E-02 4.1567E-02 4.6956E-02 5.1289E-02 6.0780E-02 6.4960E-02
6.6874E-02 7.6615E-02 8.1296E-02 8.6405E-02 8.9175E-02 9.5938E-02
1.1161E-01 1.1440E-01 1.2875E-01 1.4227E-01 1.7426E-01 1.8915E-01
2.2011E-01 2.3808E-01 2.6402E-01 2.9750E-01 3.1074E-01 3.2539E-01
3.6288E-01 3.7889E-01 3.9361E-01 4.2841E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 1.81E-04 2.13E-04 2.93E-04 9.95E-04 1.10E-03 1.13E-03 1.19E-03
1.08E-03
res: 1.49E-03 1.27E-03 1.20E-03 7.74E-04 7.37E-04 1.05E-03 1.18E-03
8.44E-04
res: 8.16E-04 9.29E-04 1.01E-03 8.00E-04 7.43E-04 4.26E-04 3.47E-04
7.93E-04
res: 8.79E-04 1.18E-03 8.65E-04 1.03E-03 1.35E-03 1.25E-03 8.93E-04
1.16E-03
res: 9.14E-04 8.80E-04 8.12E-04 5.14E-04 6.39E-04 5.31E-04 3.30E-04
5.97E-04
ene: -3.23E-01 -2.43E-01 -1.76E-01 -1.36E-01 -8.54E-02 -5.27E-02 -4.12E-02
-2.42E-02
ene: -5.29E-03 7.04E-04 1.53E-02 2.50E-02 3.07E-02 3.90E-02 4.80E-02
4.93E-02
ene: 6.18E-02 6.55E-02 6.70E-02 7.33E-02 8.15E-02 8.48E-02 8.98E-02
9.73E-02
ene: 1.15E-01 1.18E-01 1.25E-01 1.46E-01 1.76E-01 1.90E-01 2.13E-01
2.50E-01
ene: 2.69E-01 2.84E-01 3.29E-01 3.46E-01 3.50E-01 3.81E-01 3.99E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6408
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2275E-01 -2.4273E-01 -1.7632E-01 -1.3561E-01 -8.5414E-02 -5.2662E-02
-4.1175E-02 -2.4196E-02 -5.2950E-03 7.0391E-04 1.5327E-02 2.4989E-02
3.0664E-02 3.9012E-02 4.7976E-02 4.9265E-02 6.1798E-02 6.5522E-02
6.7022E-02 7.3291E-02 8.1510E-02 8.4774E-02 8.9792E-02 9.7330E-02
1.1462E-01 1.1755E-01 1.2511E-01 1.4595E-01 1.7600E-01 1.8983E-01
2.1336E-01 2.4951E-01 2.6894E-01 2.8438E-01 3.2871E-01 3.4575E-01
3.4967E-01 3.8083E-01 3.9877E-01 4.0851E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 1.86E-04 2.16E-04 2.61E-04 8.16E-04 1.06E-03 1.25E-03 1.43E-03
9.79E-04
res: 1.24E-03 1.23E-03 8.38E-04 1.04E-03 1.03E-03 9.63E-04 1.32E-03
7.41E-04
res: 9.56E-04 8.61E-04 9.17E-04 7.48E-04 7.43E-04 7.41E-04 4.67E-04
8.51E-04
res: 8.65E-04 1.34E-03 8.35E-04 1.19E-03 1.09E-03 1.08E-03 1.14E-03
8.57E-04
res: 1.03E-03 9.44E-04 7.03E-04 7.93E-04 6.26E-04 4.54E-04 4.84E-04
4.28E-04
ene: -3.11E-01 -2.54E-01 -1.86E-01 -1.48E-01 -8.21E-02 -5.36E-02 -3.21E-02
-2.10E-02
ene: -2.26E-03 1.09E-02 1.85E-02 2.43E-02 2.83E-02 3.95E-02 4.62E-02
5.01E-02
ene: 5.95E-02 6.43E-02 6.72E-02 7.11E-02 7.92E-02 8.29E-02 9.53E-02
9.98E-02
ene: 1.15E-01 1.18E-01 1.28E-01 1.58E-01 1.63E-01 2.04E-01 2.19E-01
2.38E-01
ene: 2.79E-01 2.96E-01 3.18E-01 3.39E-01 3.61E-01 3.84E-01 3.89E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6420
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1093E-01 -2.5407E-01 -1.8570E-01 -1.4789E-01 -8.2104E-02 -5.3569E-02
-3.2087E-02 -2.1003E-02 -2.2585E-03 1.0921E-02 1.8517E-02 2.4331E-02
2.8309E-02 3.9519E-02 4.6198E-02 5.0061E-02 5.9506E-02 6.4330E-02
6.7180E-02 7.1128E-02 7.9156E-02 8.2884E-02 9.5303E-02 9.9754E-02
1.1484E-01 1.1812E-01 1.2816E-01 1.5797E-01 1.6306E-01 2.0361E-01
2.1897E-01 2.3754E-01 2.7886E-01 2.9553E-01 3.1796E-01 3.3887E-01
3.6136E-01 3.8428E-01 3.8894E-01 4.0172E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 1.90E-04 1.88E-04 3.60E-04 5.65E-04 1.22E-03 1.39E-03 1.14E-03
1.25E-03
res: 1.10E-03 1.14E-03 8.89E-04 1.05E-03 8.99E-04 8.36E-04 1.24E-03
1.08E-03
res: 8.58E-04 8.22E-04 7.38E-04 7.21E-04 6.86E-04 7.29E-04 6.40E-04
6.43E-04
res: 1.05E-03 1.21E-03 8.46E-04 9.25E-04 1.15E-03 1.05E-03 9.44E-04
9.31E-04
res: 1.00E-03 1.10E-03 6.38E-04 6.14E-04 7.54E-04 7.16E-04 5.03E-04
8.71E-04
ene: -2.94E-01 -2.74E-01 -1.79E-01 -1.65E-01 -7.47E-02 -6.38E-02 -2.26E-02
-1.42E-02
ene: -2.38E-03 5.35E-03 2.53E-02 2.81E-02 3.00E-02 3.65E-02 4.77E-02
5.22E-02
ene: 5.69E-02 6.01E-02 6.75E-02 6.88E-02 8.02E-02 8.14E-02 1.00E-01
1.02E-01
ene: 1.14E-01 1.16E-01 1.37E-01 1.49E-01 1.82E-01 2.06E-01 2.21E-01
2.32E-01
ene: 2.78E-01 2.93E-01 3.12E-01 3.40E-01 3.60E-01 3.71E-01 4.03E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6432
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9405E-01 -2.7372E-01 -1.7946E-01 -1.6484E-01 -7.4714E-02 -6.3810E-02
-2.2629E-02 -1.4156E-02 -2.3768E-03 5.3484E-03 2.5309E-02 2.8104E-02
2.9965E-02 3.6514E-02 4.7658E-02 5.2184E-02 5.6934E-02 6.0089E-02
6.7520E-02 6.8755E-02 8.0211E-02 8.1366E-02 1.0021E-01 1.0154E-01
1.1434E-01 1.1580E-01 1.3723E-01 1.4885E-01 1.8169E-01 2.0611E-01
2.2112E-01 2.3207E-01 2.7841E-01 2.9281E-01 3.1217E-01 3.3969E-01
3.5995E-01 3.7098E-01 4.0346E-01 4.0756E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 1.98E-04 3.03E-04 6.70E-04 5.91E-04 8.60E-04 1.26E-03 1.12E-03
1.48E-03
res: 1.35E-03 1.07E-03 1.19E-03 1.15E-03 5.45E-04 1.27E-03 1.00E-03
1.00E-03
res: 1.14E-03 1.02E-03 1.12E-03 1.27E-03 8.13E-04 3.01E-04 3.33E-04
7.15E-04
res: 7.56E-04 1.04E-03 1.25E-03 1.16E-03 9.26E-04 1.53E-03 1.21E-03
1.07E-03
res: 1.40E-03 8.41E-04 7.24E-04 7.93E-04 7.41E-04 7.90E-04 6.70E-04
4.90E-04
ene: -2.99E-01 -2.15E-01 -1.50E-01 -1.35E-01 -9.26E-02 -6.46E-02 -5.40E-02
-3.32E-02
ene: -1.16E-02 -7.61E-03 9.23E-03 2.60E-02 3.00E-02 4.08E-02 4.74E-02
4.90E-02
ene: 5.48E-02 5.86E-02 6.41E-02 7.74E-02 7.89E-02 8.42E-02 9.13E-02
9.39E-02
ene: 1.03E-01 1.08E-01 1.26E-01 1.36E-01 1.48E-01 1.73E-01 2.16E-01
2.23E-01
ene: 2.48E-01 2.52E-01 2.73E-01 2.89E-01 3.44E-01 3.56E-01 3.91E-01
4.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6444
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9868E-01 -2.1469E-01 -1.5043E-01 -1.3541E-01 -9.2591E-02 -6.4586E-02
-5.4045E-02 -3.3157E-02 -1.1559E-02 -7.6124E-03 9.2327E-03 2.6034E-02
2.9983E-02 4.0788E-02 4.7358E-02 4.8959E-02 5.4845E-02 5.8551E-02
6.4149E-02 7.7394E-02 7.8909E-02 8.4229E-02 9.1315E-02 9.3850E-02
1.0277E-01 1.0770E-01 1.2613E-01 1.3631E-01 1.4803E-01 1.7321E-01
2.1631E-01 2.2321E-01 2.4812E-01 2.5248E-01 2.7350E-01 2.8928E-01
3.4382E-01 3.5636E-01 3.9079E-01 4.5036E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 2.07E-04 3.12E-04 4.34E-04 7.10E-04 8.15E-04 1.36E-03 1.20E-03
1.26E-03
res: 1.26E-03 1.26E-03 1.28E-03 8.69E-04 7.91E-04 1.09E-03 1.23E-03
8.87E-04
res: 1.04E-03 1.11E-03 9.94E-04 1.19E-03 9.48E-04 3.85E-04 4.76E-04
7.38E-04
res: 9.82E-04 9.92E-04 1.07E-03 1.16E-03 5.68E-04 1.57E-03 1.34E-03
1.16E-03
res: 1.22E-03 8.06E-04 8.15E-04 5.93E-04 8.86E-04 6.84E-04 5.62E-04
6.69E-04
ene: -2.93E-01 -2.18E-01 -1.58E-01 -1.43E-01 -8.55E-02 -6.69E-02 -5.50E-02
-3.88E-02
ene: -4.64E-03 4.90E-05 1.21E-02 2.33E-02 3.38E-02 3.55E-02 4.31E-02
4.75E-02
ene: 5.48E-02 5.96E-02 6.27E-02 7.45E-02 7.96E-02 8.54E-02 8.87E-02
9.55E-02
ene: 1.07E-01 1.11E-01 1.22E-01 1.33E-01 1.53E-01 1.84E-01 2.08E-01
2.20E-01
ene: 2.41E-01 2.72E-01 3.00E-01 3.12E-01 3.24E-01 3.65E-01 4.03E-01
4.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6456
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9290E-01 -2.1752E-01 -1.5770E-01 -1.4337E-01 -8.5535E-02 -6.6871E-02
-5.5000E-02 -3.8844E-02 -4.6364E-03 4.8978E-05 1.2129E-02 2.3276E-02
3.3785E-02 3.5546E-02 4.3055E-02 4.7457E-02 5.4814E-02 5.9624E-02
6.2664E-02 7.4512E-02 7.9560E-02 8.5440E-02 8.8708E-02 9.5472E-02
1.0690E-01 1.1100E-01 1.2172E-01 1.3308E-01 1.5293E-01 1.8426E-01
2.0815E-01 2.2039E-01 2.4091E-01 2.7245E-01 3.0024E-01 3.1237E-01
3.2390E-01 3.6509E-01 4.0335E-01 4.3501E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 2.18E-04 2.97E-04 3.80E-04 7.72E-04 6.98E-04 1.20E-03 1.19E-03
1.28E-03
res: 1.19E-03 1.49E-03 7.09E-04 1.11E-03 1.11E-03 1.15E-03 1.06E-03
9.80E-04
res: 1.08E-03 9.91E-04 9.26E-04 1.01E-03 8.64E-04 6.17E-04 7.26E-04
7.75E-04
res: 9.12E-04 1.07E-03 9.63E-04 6.72E-04 1.29E-03 1.41E-03 1.22E-03
1.19E-03
res: 1.20E-03 9.16E-04 6.76E-04 5.35E-04 9.59E-04 4.20E-04 5.35E-04
4.85E-04
ene: -2.82E-01 -2.28E-01 -1.65E-01 -1.46E-01 -8.98E-02 -7.27E-02 -4.80E-02
-3.49E-02
ene: -7.91E-03 2.47E-03 1.82E-02 2.36E-02 2.77E-02 3.70E-02 4.27E-02
4.68E-02
ene: 5.40E-02 5.79E-02 6.18E-02 6.93E-02 8.18E-02 8.80E-02 8.88E-02
9.82E-02
ene: 1.09E-01 1.12E-01 1.21E-01 1.28E-01 1.66E-01 1.86E-01 2.07E-01
2.28E-01
ene: 2.44E-01 2.85E-01 3.06E-01 3.37E-01 3.49E-01 3.72E-01 3.90E-01
3.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6468
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8165E-01 -2.2833E-01 -1.6450E-01 -1.4572E-01 -8.9795E-02 -7.2745E-02
-4.8014E-02 -3.4864E-02 -7.9130E-03 2.4718E-03 1.8242E-02 2.3615E-02
2.7681E-02 3.7029E-02 4.2747E-02 4.6813E-02 5.3984E-02 5.7906E-02
6.1767E-02 6.9346E-02 8.1840E-02 8.7975E-02 8.8807E-02 9.8158E-02
1.0939E-01 1.1236E-01 1.2135E-01 1.2845E-01 1.6570E-01 1.8576E-01
2.0668E-01 2.2808E-01 2.4392E-01 2.8548E-01 3.0634E-01 3.3668E-01
3.4907E-01 3.7171E-01 3.8977E-01 3.9178E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 2.31E-04 2.51E-04 5.00E-04 6.87E-04 7.08E-04 9.42E-04 1.14E-03
1.10E-03
res: 1.54E-03 1.60E-03 7.81E-04 8.98E-04 1.27E-03 1.21E-03 8.23E-04
1.20E-03
res: 1.00E-03 1.01E-03 9.04E-04 8.44E-04 8.11E-04 7.52E-04 7.97E-04
7.59E-04
res: 9.56E-04 1.02E-03 8.92E-04 7.91E-04 1.38E-03 1.33E-03 1.12E-03
1.12E-03
res: 1.07E-03 1.00E-03 5.97E-04 5.91E-04 6.58E-04 8.85E-04 4.37E-04
6.26E-04
ene: -2.66E-01 -2.47E-01 -1.61E-01 -1.52E-01 -9.02E-02 -8.30E-02 -3.37E-02
-2.58E-02
ene: -1.85E-02 -1.18E-02 2.39E-02 2.63E-02 3.58E-02 3.67E-02 3.95E-02
4.85E-02
ene: 5.04E-02 5.28E-02 6.34E-02 6.55E-02 8.50E-02 8.75E-02 9.43E-02
9.85E-02
ene: 1.09E-01 1.11E-01 1.24E-01 1.26E-01 1.79E-01 1.83E-01 2.15E-01
2.37E-01
ene: 2.49E-01 2.73E-01 3.13E-01 3.41E-01 3.63E-01 3.73E-01 4.09E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6480
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6566E-01 -2.4659E-01 -1.6053E-01 -1.5195E-01 -9.0190E-02 -8.2989E-02
-3.3661E-02 -2.5803E-02 -1.8546E-02 -1.1784E-02 2.3926E-02 2.6288E-02
3.5781E-02 3.6653E-02 3.9513E-02 4.8499E-02 5.0405E-02 5.2836E-02
6.3375E-02 6.5515E-02 8.4983E-02 8.7503E-02 9.4254E-02 9.8473E-02
1.0943E-01 1.1054E-01 1.2385E-01 1.2585E-01 1.7862E-01 1.8292E-01
2.1485E-01 2.3711E-01 2.4899E-01 2.7268E-01 3.1277E-01 3.4076E-01
3.6257E-01 3.7318E-01 4.0901E-01 4.2119E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 2.35E-04 3.16E-04 5.05E-04 7.55E-04 8.63E-04 1.00E-03 1.36E-03
1.51E-03
res: 1.49E-03 1.35E-03 1.13E-03 1.16E-03 5.97E-04 7.16E-04 8.00E-04
8.56E-04
res: 1.26E-03 1.23E-03 9.17E-04 1.09E-03 6.66E-04 4.39E-04 6.77E-04
6.20E-04
res: 5.98E-04 7.70E-04 1.00E-03 6.09E-04 1.29E-03 1.64E-03 1.20E-03
1.18E-03
res: 1.26E-03 1.23E-03 9.96E-04 9.92E-04 6.99E-04 7.03E-04 6.82E-04
5.21E-04
ene: -2.55E-01 -2.02E-01 -1.79E-01 -1.43E-01 -8.15E-02 -7.35E-02 -5.73E-02
-2.05E-02
ene: -1.84E-02 -5.45E-03 8.59E-03 2.38E-02 3.59E-02 4.22E-02 4.70E-02
4.77E-02
ene: 5.15E-02 5.84E-02 6.93E-02 7.63E-02 7.92E-02 8.29E-02 8.73E-02
8.86E-02
ene: 9.17E-02 9.92E-02 1.04E-01 1.15E-01 1.54E-01 1.63E-01 2.15E-01
2.17E-01
ene: 2.28E-01 2.41E-01 2.67E-01 2.91E-01 3.03E-01 3.38E-01 3.79E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6492
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5527E-01 -2.0206E-01 -1.7850E-01 -1.4292E-01 -8.1496E-02 -7.3475E-02
-5.7330E-02 -2.0550E-02 -1.8371E-02 -5.4543E-03 8.5912E-03 2.3793E-02
3.5907E-02 4.2235E-02 4.7019E-02 4.7725E-02 5.1510E-02 5.8361E-02
6.9344E-02 7.6316E-02 7.9182E-02 8.2899E-02 8.7267E-02 8.8609E-02
9.1690E-02 9.9174E-02 1.0444E-01 1.1549E-01 1.5438E-01 1.6262E-01
2.1482E-01 2.1670E-01 2.2788E-01 2.4057E-01 2.6745E-01 2.9085E-01
3.0309E-01 3.3764E-01 3.7920E-01 4.2161E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 2.40E-04 3.27E-04 5.08E-04 6.99E-04 6.94E-04 1.03E-03 1.38E-03
1.33E-03
res: 1.44E-03 1.44E-03 1.14E-03 9.95E-04 7.75E-04 9.79E-04 8.41E-04
7.58E-04
res: 1.20E-03 1.13E-03 1.17E-03 9.64E-04 7.94E-04 7.72E-04 9.96E-04
6.57E-04
res: 6.21E-04 8.16E-04 9.68E-04 5.97E-04 1.45E-03 1.57E-03 1.36E-03
1.23E-03
res: 1.14E-03 1.00E-03 8.72E-04 9.61E-04 7.27E-04 6.70E-04 6.65E-04
5.22E-04
ene: -2.50E-01 -1.98E-01 -1.82E-01 -1.49E-01 -9.26E-02 -7.53E-02 -4.73E-02
-3.02E-02
ene: -2.25E-02 -6.67E-03 1.30E-02 2.58E-02 3.74E-02 4.30E-02 4.35E-02
4.56E-02
ene: 5.09E-02 5.73E-02 6.51E-02 7.17E-02 7.98E-02 8.56E-02 8.69E-02
9.16E-02
ene: 9.68E-02 9.87E-02 1.06E-01 1.14E-01 1.62E-01 1.74E-01 2.15E-01
2.17E-01
ene: 2.34E-01 2.47E-01 2.69E-01 2.84E-01 3.32E-01 3.76E-01 3.85E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6504
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4996E-01 -1.9780E-01 -1.8191E-01 -1.4862E-01 -9.2646E-02 -7.5346E-02
-4.7273E-02 -3.0222E-02 -2.2510E-02 -6.6747E-03 1.2963E-02 2.5788E-02
3.7419E-02 4.2983E-02 4.3498E-02 4.5579E-02 5.0906E-02 5.7335E-02
6.5055E-02 7.1722E-02 7.9767E-02 8.5619E-02 8.6879E-02 9.1599E-02
9.6842E-02 9.8658E-02 1.0578E-01 1.1411E-01 1.6183E-01 1.7445E-01
2.1501E-01 2.1672E-01 2.3441E-01 2.4706E-01 2.6891E-01 2.8389E-01
3.3182E-01 3.7624E-01 3.8490E-01 4.2218E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 2.66E-04 4.16E-04 3.75E-04 6.35E-04 5.98E-04 1.07E-03 1.09E-03
1.20E-03
res: 1.46E-03 1.31E-03 1.45E-03 9.18E-04 1.09E-03 9.97E-04 8.52E-04
8.53E-04
res: 1.18E-03 1.11E-03 1.34E-03 1.41E-03 7.94E-04 8.49E-04 7.11E-04
8.12E-04
res: 5.88E-04 8.00E-04 8.62E-04 5.75E-04 1.52E-03 1.56E-03 1.46E-03
1.34E-03
res: 9.73E-04 7.46E-04 9.12E-04 8.48E-04 6.55E-04 6.62E-04 4.73E-04
6.99E-04
ene: -2.40E-01 -1.93E-01 -1.89E-01 -1.57E-01 -9.81E-02 -7.59E-02 -5.64E-02
-3.60E-02
ene: -2.34E-02 2.13E-03 1.32E-02 2.26E-02 3.78E-02 3.86E-02 4.25E-02
4.65E-02
ene: 4.85E-02 5.75E-02 6.15E-02 6.70E-02 8.07E-02 8.56E-02 8.80E-02
9.30E-02
ene: 1.01E-01 1.02E-01 1.09E-01 1.13E-01 1.74E-01 1.86E-01 2.04E-01
2.22E-01
ene: 2.42E-01 2.66E-01 2.80E-01 3.14E-01 3.60E-01 3.93E-01 4.02E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6516
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3970E-01 -1.9314E-01 -1.8868E-01 -1.5701E-01 -9.8120E-02 -7.5917E-02
-5.6377E-02 -3.6006E-02 -2.3393E-02 2.1258E-03 1.3158E-02 2.2585E-02
3.7754E-02 3.8639E-02 4.2454E-02 4.6547E-02 4.8487E-02 5.7511E-02
6.1492E-02 6.7033E-02 8.0720E-02 8.5631E-02 8.8027E-02 9.2964E-02
1.0063E-01 1.0184E-01 1.0874E-01 1.1345E-01 1.7371E-01 1.8595E-01
2.0411E-01 2.2219E-01 2.4157E-01 2.6571E-01 2.8005E-01 3.1450E-01
3.5987E-01 3.9325E-01 4.0234E-01 4.0758E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 2.91E-04 3.60E-04 4.44E-04 5.50E-04 6.54E-04 9.03E-04 9.90E-04
1.11E-03
res: 1.56E-03 1.32E-03 9.91E-04 8.60E-04 1.20E-03 1.08E-03 9.98E-04
8.23E-04
res: 1.00E-03 1.25E-03 1.03E-03 1.24E-03 7.40E-04 7.70E-04 8.27E-04
8.66E-04
res: 6.42E-04 7.19E-04 7.63E-04 6.55E-04 1.52E-03 1.55E-03 1.45E-03
1.44E-03
res: 8.22E-04 8.76E-04 7.25E-04 8.14E-04 4.74E-04 4.11E-04 4.61E-04
2.82E-04
ene: -2.25E-01 -2.08E-01 -1.79E-01 -1.67E-01 -9.43E-02 -8.30E-02 -5.96E-02
-4.95E-02
ene: -9.94E-03 3.03E-03 1.27E-02 1.90E-02 3.65E-02 3.84E-02 3.92E-02
4.30E-02
ene: 5.23E-02 5.60E-02 6.12E-02 6.34E-02 8.23E-02 8.42E-02 8.96E-02
9.14E-02
ene: 1.04E-01 1.05E-01 1.11E-01 1.13E-01 1.83E-01 1.91E-01 2.00E-01
2.13E-01
ene: 2.64E-01 2.93E-01 3.06E-01 3.36E-01 3.49E-01 3.71E-01 3.91E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6528
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2531E-01 -2.0847E-01 -1.7858E-01 -1.6707E-01 -9.4316E-02 -8.3037E-02
-5.9580E-02 -4.9505E-02 -9.9427E-03 3.0290E-03 1.2731E-02 1.8993E-02
3.6486E-02 3.8450E-02 3.9199E-02 4.3044E-02 5.2287E-02 5.6012E-02
6.1222E-02 6.3447E-02 8.2293E-02 8.4222E-02 8.9625E-02 9.1383E-02
1.0413E-01 1.0486E-01 1.1122E-01 1.1276E-01 1.8306E-01 1.9090E-01
2.0000E-01 2.1298E-01 2.6447E-01 2.9262E-01 3.0629E-01 3.3604E-01
3.4886E-01 3.7143E-01 3.9085E-01 4.1283E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 1.40E-04 1.17E-04 5.53E-04 9.11E-04 1.05E-03 1.05E-03 1.50E-03
1.66E-03
res: 8.73E-04 1.03E-03 7.79E-04 7.30E-04 7.99E-04 5.29E-04 1.04E-03
9.19E-04
res: 3.37E-04 9.68E-04 7.88E-04 7.92E-04 8.48E-04 3.76E-04 1.12E-03
3.16E-04
res: 1.01E-03 1.12E-03 8.76E-04 8.66E-04 1.10E-03 9.98E-04 1.75E-03
1.41E-03
res: 4.32E-04 4.21E-04 6.56E-04 6.10E-04 4.50E-04 6.59E-04 5.03E-04
5.86E-04
ene: -3.34E-01 -2.76E-01 -1.58E-01 -1.34E-01 -1.05E-01 -6.63E-02 -3.68E-02
-4.14E-03
ene: 5.36E-03 1.28E-02 1.74E-02 2.78E-02 3.51E-02 4.34E-02 4.80E-02
5.67E-02
ene: 6.09E-02 6.38E-02 7.56E-02 7.76E-02 8.01E-02 8.52E-02 9.01E-02
9.21E-02
ene: 1.09E-01 1.21E-01 1.40E-01 1.47E-01 1.78E-01 2.11E-01 2.44E-01
2.72E-01
ene: 2.94E-01 3.00E-01 3.11E-01 3.41E-01 3.63E-01 3.83E-01 3.85E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6540
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3364E-01 -2.7618E-01 -1.5784E-01 -1.3422E-01 -1.0512E-01 -6.6337E-02
-3.6837E-02 -4.1381E-03 5.3608E-03 1.2812E-02 1.7409E-02 2.7764E-02
3.5057E-02 4.3367E-02 4.7977E-02 5.6664E-02 6.0889E-02 6.3804E-02
7.5597E-02 7.7604E-02 8.0128E-02 8.5207E-02 9.0121E-02 9.2069E-02
1.0949E-01 1.2124E-01 1.3991E-01 1.4691E-01 1.7767E-01 2.1070E-01
2.4433E-01 2.7173E-01 2.9434E-01 3.0030E-01 3.1054E-01 3.4131E-01
3.6276E-01 3.8339E-01 3.8509E-01 4.0620E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 1.50E-04 1.25E-04 3.17E-04 7.90E-04 1.15E-03 1.43E-03 1.61E-03
1.86E-03
res: 8.52E-04 8.75E-04 1.04E-03 7.86E-04 6.50E-04 7.12E-04 8.01E-04
8.70E-04
res: 6.82E-04 8.37E-04 8.31E-04 8.45E-04 7.76E-04 2.66E-04 9.30E-04
6.17E-04
res: 1.08E-03 1.13E-03 1.12E-03 8.77E-04 1.34E-03 1.03E-03 1.72E-03
7.75E-04
res: 8.89E-04 4.56E-04 7.30E-04 5.63E-04 7.52E-04 4.67E-04 4.70E-04
4.38E-04
ene: -3.28E-01 -2.74E-01 -1.89E-01 -1.49E-01 -8.58E-02 -4.99E-02 -2.62E-02
-8.98E-03
ene: 8.72E-03 1.41E-02 2.10E-02 2.55E-02 3.46E-02 4.44E-02 5.12E-02
5.38E-02
ene: 6.26E-02 6.42E-02 7.05E-02 7.57E-02 8.01E-02 8.58E-02 8.89E-02
9.49E-02
ene: 1.11E-01 1.20E-01 1.45E-01 1.52E-01 1.78E-01 2.15E-01 2.54E-01
2.66E-01
ene: 2.84E-01 2.91E-01 3.10E-01 3.30E-01 3.56E-01 3.73E-01 3.85E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6552
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2768E-01 -2.7360E-01 -1.8871E-01 -1.4910E-01 -8.5766E-02 -4.9935E-02
-2.6186E-02 -8.9776E-03 8.7210E-03 1.4105E-02 2.0960E-02 2.5486E-02
3.4639E-02 4.4449E-02 5.1158E-02 5.3821E-02 6.2581E-02 6.4211E-02
7.0467E-02 7.5730E-02 8.0139E-02 8.5793E-02 8.8944E-02 9.4886E-02
1.1083E-01 1.1967E-01 1.4490E-01 1.5247E-01 1.7812E-01 2.1470E-01
2.5424E-01 2.6588E-01 2.8447E-01 2.9144E-01 3.0986E-01 3.3016E-01
3.5582E-01 3.7264E-01 3.8522E-01 4.1343E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 1.47E-04 1.41E-04 2.36E-04 5.04E-04 1.51E-03 1.82E-03 1.59E-03
1.55E-03
res: 9.03E-04 9.53E-04 1.06E-03 9.14E-04 5.17E-04 8.65E-04 8.29E-04
9.67E-04
res: 8.07E-04 8.50E-04 7.78E-04 7.64E-04 6.40E-04 3.62E-04 6.08E-04
6.49E-04
res: 1.58E-03 1.07E-03 1.34E-03 9.75E-04 1.36E-03 1.06E-03 7.82E-04
1.23E-03
res: 1.17E-03 7.80E-04 5.84E-04 5.37E-04 5.44E-04 6.47E-04 6.93E-04
4.87E-04
ene: -3.16E-01 -2.73E-01 -2.11E-01 -1.75E-01 -6.87E-02 -3.15E-02 -2.59E-02
2.47E-03
ene: 9.17E-03 1.54E-02 2.16E-02 2.65E-02 3.55E-02 4.80E-02 4.91E-02
5.35E-02
ene: 6.21E-02 6.43E-02 6.59E-02 7.37E-02 7.99E-02 8.42E-02 8.94E-02
9.56E-02
ene: 1.13E-01 1.18E-01 1.57E-01 1.65E-01 1.88E-01 2.18E-01 2.44E-01
2.62E-01
ene: 2.78E-01 2.88E-01 3.05E-01 3.10E-01 3.38E-01 3.66E-01 3.68E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6564
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1615E-01 -2.7299E-01 -2.1057E-01 -1.7481E-01 -6.8733E-02 -3.1544E-02
-2.5920E-02 2.4730E-03 9.1741E-03 1.5431E-02 2.1649E-02 2.6540E-02
3.5533E-02 4.8015E-02 4.9141E-02 5.3473E-02 6.2124E-02 6.4310E-02
6.5883E-02 7.3749E-02 7.9869E-02 8.4173E-02 8.9369E-02 9.5639E-02
1.1307E-01 1.1782E-01 1.5652E-01 1.6474E-01 1.8803E-01 2.1772E-01
2.4393E-01 2.6236E-01 2.7831E-01 2.8848E-01 3.0457E-01 3.0984E-01
3.3756E-01 3.6580E-01 3.6759E-01 4.1445E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 1.49E-04 1.48E-04 2.46E-04 3.39E-04 1.78E-03 1.89E-03 1.49E-03
1.33E-03
res: 9.16E-04 1.10E-03 8.92E-04 1.06E-03 5.12E-04 5.17E-04 1.23E-03
1.14E-03
res: 8.56E-04 9.33E-04 5.03E-04 3.84E-04 7.29E-04 5.87E-04 5.99E-04
4.93E-04
res: 1.68E-03 1.55E-03 1.39E-03 1.06E-03 1.19E-03 8.56E-04 9.40E-04
8.00E-04
res: 1.17E-03 6.61E-04 1.04E-03 8.03E-04 5.12E-04 5.39E-04 5.75E-04
8.48E-04
ene: -3.00E-01 -2.83E-01 -2.13E-01 -1.98E-01 -5.58E-02 -4.33E-02 -3.31E-03
1.00E-02
ene: 1.02E-02 1.43E-02 1.83E-02 2.55E-02 4.02E-02 4.41E-02 5.25E-02
5.34E-02
ene: 6.30E-02 6.37E-02 6.48E-02 6.97E-02 8.04E-02 8.18E-02 9.10E-02
9.34E-02
ene: 1.15E-01 1.17E-01 1.78E-01 1.82E-01 1.97E-01 2.04E-01 2.45E-01
2.48E-01
ene: 2.77E-01 2.81E-01 2.91E-01 3.06E-01 3.23E-01 3.32E-01 3.98E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6576
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0016E-01 -2.8299E-01 -2.1264E-01 -1.9780E-01 -5.5797E-02 -4.3341E-02
-3.3089E-03 1.0038E-02 1.0204E-02 1.4335E-02 1.8339E-02 2.5508E-02
4.0156E-02 4.4114E-02 5.2488E-02 5.3382E-02 6.3048E-02 6.3733E-02
6.4809E-02 6.9650E-02 8.0373E-02 8.1822E-02 9.1004E-02 9.3399E-02
1.1534E-01 1.1679E-01 1.7810E-01 1.8213E-01 1.9660E-01 2.0354E-01
2.4492E-01 2.4770E-01 2.7659E-01 2.8055E-01 2.9116E-01 3.0608E-01
3.2341E-01 3.3198E-01 3.9770E-01 4.2476E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 1.63E-04 1.49E-04 6.11E-04 1.04E-03 1.13E-03 1.16E-03 1.36E-03
1.18E-03
res: 1.19E-03 1.35E-03 1.49E-03 7.96E-04 4.94E-04 9.00E-04 8.73E-04
1.08E-03
res: 8.80E-04 9.30E-04 7.77E-04 7.80E-04 8.02E-04 6.10E-04 2.71E-04
9.04E-04
res: 1.03E-03 9.99E-04 8.78E-04 1.24E-03 1.20E-03 1.06E-03 9.53E-04
1.49E-03
res: 9.09E-04 1.01E-03 5.57E-04 4.88E-04 7.38E-04 6.54E-04 3.15E-04
6.91E-04
ene: -3.18E-01 -2.62E-01 -1.48E-01 -1.29E-01 -9.66E-02 -5.75E-02 -3.49E-02
-2.25E-02
ene: -1.91E-02 2.99E-04 9.74E-03 2.85E-02 3.39E-02 3.93E-02 4.90E-02
5.22E-02
ene: 5.30E-02 6.16E-02 7.18E-02 7.78E-02 8.26E-02 8.81E-02 9.00E-02
9.44E-02
ene: 1.13E-01 1.20E-01 1.24E-01 1.49E-01 1.61E-01 1.99E-01 2.20E-01
2.51E-01
ene: 2.76E-01 2.89E-01 3.05E-01 3.21E-01 3.55E-01 3.81E-01 3.95E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6588
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1847E-01 -2.6231E-01 -1.4793E-01 -1.2926E-01 -9.6610E-02 -5.7480E-02
-3.4948E-02 -2.2508E-02 -1.9147E-02 2.9939E-04 9.7368E-03 2.8487E-02
3.3880E-02 3.9345E-02 4.9033E-02 5.2173E-02 5.3050E-02 6.1563E-02
7.1850E-02 7.7799E-02 8.2578E-02 8.8073E-02 8.9986E-02 9.4383E-02
1.1291E-01 1.2003E-01 1.2426E-01 1.4881E-01 1.6124E-01 1.9878E-01
2.2026E-01 2.5091E-01 2.7568E-01 2.8879E-01 3.0511E-01 3.2059E-01
3.5539E-01 3.8052E-01 3.9451E-01 4.1649E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 1.69E-04 1.48E-04 3.75E-04 8.90E-04 1.27E-03 1.13E-03 1.45E-03
1.17E-03
res: 1.58E-03 1.52E-03 1.13E-03 8.41E-04 7.16E-04 9.30E-04 8.57E-04
7.13E-04
res: 9.57E-04 8.23E-04 9.31E-04 7.67E-04 7.77E-04 5.65E-04 4.20E-04
8.40E-04
res: 1.30E-03 9.23E-04 1.02E-03 1.15E-03 1.29E-03 1.24E-03 8.35E-04
1.11E-03
res: 1.27E-03 1.04E-03 6.42E-04 9.18E-04 5.05E-04 4.65E-04 4.78E-04
4.80E-04
ene: -3.13E-01 -2.60E-01 -1.76E-01 -1.42E-01 -7.70E-02 -5.55E-02 -2.45E-02
-2.12E-02
ene: -1.41E-02 5.42E-04 1.59E-02 2.70E-02 2.99E-02 3.94E-02 4.73E-02
5.21E-02
ene: 5.67E-02 6.36E-02 6.98E-02 7.47E-02 8.17E-02 8.69E-02 9.08E-02
9.73E-02
ene: 1.15E-01 1.20E-01 1.29E-01 1.51E-01 1.68E-01 1.90E-01 2.07E-01
2.43E-01
ene: 2.75E-01 2.95E-01 3.19E-01 3.46E-01 3.57E-01 3.83E-01 3.95E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6600
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1265E-01 -2.5997E-01 -1.7637E-01 -1.4152E-01 -7.7013E-02 -5.5452E-02
-2.4534E-02 -2.1210E-02 -1.4102E-02 5.4205E-04 1.5892E-02 2.6989E-02
2.9932E-02 3.9373E-02 4.7276E-02 5.2059E-02 5.6740E-02 6.3569E-02
6.9839E-02 7.4723E-02 8.1728E-02 8.6898E-02 9.0786E-02 9.7257E-02
1.1480E-01 1.1959E-01 1.2930E-01 1.5068E-01 1.6837E-01 1.8967E-01
2.0660E-01 2.4274E-01 2.7528E-01 2.9491E-01 3.1923E-01 3.4590E-01
3.5683E-01 3.8271E-01 3.9451E-01 4.0620E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 1.79E-04 1.69E-04 2.70E-04 5.84E-04 1.38E-03 1.30E-03 1.70E-03
1.27E-03
res: 1.33E-03 1.39E-03 1.02E-03 1.10E-03 8.58E-04 8.14E-04 1.00E-03
7.20E-04
res: 8.95E-04 9.33E-04 8.93E-04 7.06E-04 6.98E-04 5.81E-04 5.90E-04
7.52E-04
res: 1.50E-03 9.90E-04 1.02E-03 1.17E-03 1.17E-03 1.19E-03 1.02E-03
9.19E-04
res: 1.40E-03 1.28E-03 6.84E-04 4.77E-04 6.43E-04 5.04E-04 7.08E-04
6.16E-04
ene: -3.01E-01 -2.60E-01 -1.97E-01 -1.64E-01 -6.50E-02 -4.32E-02 -2.74E-02
-2.01E-02
ene: -1.52E-03 8.87E-03 1.59E-02 2.77E-02 2.87E-02 3.76E-02 4.84E-02
5.27E-02
ene: 5.80E-02 6.48E-02 6.80E-02 7.17E-02 7.84E-02 8.33E-02 9.51E-02
1.01E-01
ene: 1.16E-01 1.17E-01 1.39E-01 1.59E-01 1.72E-01 1.86E-01 2.04E-01
2.24E-01
ene: 2.83E-01 2.98E-01 3.22E-01 3.36E-01 3.68E-01 3.86E-01 3.99E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6612
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0141E-01 -2.5965E-01 -1.9698E-01 -1.6408E-01 -6.5045E-02 -4.3190E-02
-2.7434E-02 -2.0054E-02 -1.5172E-03 8.8745E-03 1.5862E-02 2.7683E-02
2.8727E-02 3.7626E-02 4.8423E-02 5.2687E-02 5.7975E-02 6.4843E-02
6.7980E-02 7.1680E-02 7.8426E-02 8.3280E-02 9.5094E-02 1.0052E-01
1.1629E-01 1.1712E-01 1.3878E-01 1.5945E-01 1.7186E-01 1.8585E-01
2.0401E-01 2.2351E-01 2.8262E-01 2.9769E-01 3.2194E-01 3.3603E-01
3.6812E-01 3.8612E-01 3.9914E-01 4.0977E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 1.81E-04 1.87E-04 2.78E-04 3.78E-04 1.55E-03 1.59E-03 1.51E-03
1.38E-03
res: 1.16E-03 1.16E-03 1.14E-03 1.14E-03 7.13E-04 6.80E-04 1.12E-03
1.01E-03
res: 8.60E-04 8.50E-04 7.22E-04 6.52E-04 6.78E-04 6.16E-04 6.14E-04
6.35E-04
res: 1.51E-03 1.34E-03 9.85E-04 1.01E-03 1.11E-03 9.73E-04 1.13E-03
1.04E-03
res: 1.22E-03 1.28E-03 8.42E-04 7.97E-04 4.84E-04 4.55E-04 5.18E-04
5.14E-04
ene: -2.86E-01 -2.69E-01 -1.99E-01 -1.85E-01 -5.61E-02 -4.69E-02 -1.88E-02
-1.69E-02
ene: 2.37E-04 7.55E-03 2.07E-02 2.62E-02 3.25E-02 3.71E-02 5.11E-02
5.44E-02
ene: 5.75E-02 6.26E-02 6.72E-02 6.87E-02 7.82E-02 8.03E-02 9.85E-02
1.01E-01
ene: 1.16E-01 1.17E-01 1.48E-01 1.59E-01 1.79E-01 1.91E-01 2.11E-01
2.13E-01
ene: 2.81E-01 2.85E-01 3.05E-01 3.34E-01 3.59E-01 3.80E-01 4.02E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6624
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8589E-01 -2.6934E-01 -1.9911E-01 -1.8531E-01 -5.6115E-02 -4.6919E-02
-1.8776E-02 -1.6880E-02 2.3670E-04 7.5508E-03 2.0707E-02 2.6246E-02
3.2534E-02 3.7081E-02 5.1110E-02 5.4419E-02 5.7468E-02 6.2583E-02
6.7156E-02 6.8655E-02 7.8152E-02 8.0280E-02 9.8490E-02 1.0090E-01
1.1583E-01 1.1692E-01 1.4820E-01 1.5884E-01 1.7943E-01 1.9113E-01
2.1099E-01 2.1349E-01 2.8140E-01 2.8515E-01 3.0540E-01 3.3445E-01
3.5896E-01 3.8009E-01 4.0239E-01 4.1540E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 1.93E-04 2.20E-04 7.64E-04 7.13E-04 1.07E-03 1.18E-03 1.03E-03
1.49E-03
res: 1.42E-03 1.34E-03 1.09E-03 1.36E-03 6.99E-04 1.05E-03 9.91E-04
1.43E-03
res: 1.02E-03 1.16E-03 1.02E-03 8.08E-04 1.12E-03 5.27E-04 4.00E-04
6.02E-04
res: 9.18E-04 8.75E-04 7.21E-04 1.22E-03 1.33E-03 1.46E-03 1.10E-03
9.90E-04
res: 1.11E-03 8.89E-04 1.05E-03 7.65E-04 8.49E-04 8.59E-04 7.37E-04
6.52E-04
ene: -2.89E-01 -2.35E-01 -1.44E-01 -1.35E-01 -8.48E-02 -7.08E-02 -6.14E-02
-3.08E-02
ene: -1.35E-02 2.45E-03 9.92E-03 2.39E-02 3.25E-02 3.83E-02 4.53E-02
4.88E-02
ene: 5.35E-02 5.78E-02 7.08E-02 7.57E-02 8.06E-02 8.50E-02 9.24E-02
9.33E-02
ene: 1.05E-01 1.08E-01 1.20E-01 1.26E-01 1.56E-01 1.81E-01 2.19E-01
2.24E-01
ene: 2.46E-01 2.61E-01 2.80E-01 3.04E-01 3.27E-01 3.68E-01 4.14E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6636
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8878E-01 -2.3536E-01 -1.4387E-01 -1.3478E-01 -8.4788E-02 -7.0787E-02
-6.1422E-02 -3.0758E-02 -1.3502E-02 2.4486E-03 9.9201E-03 2.3874E-02
3.2550E-02 3.8349E-02 4.5314E-02 4.8794E-02 5.3495E-02 5.7844E-02
7.0773E-02 7.5707E-02 8.0569E-02 8.5043E-02 9.2365E-02 9.3305E-02
1.0539E-01 1.0791E-01 1.2044E-01 1.2635E-01 1.5568E-01 1.8123E-01
2.1918E-01 2.2426E-01 2.4604E-01 2.6083E-01 2.7975E-01 3.0398E-01
3.2707E-01 3.6842E-01 4.1437E-01 4.2314E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 1.99E-04 2.24E-04 5.18E-04 7.89E-04 7.90E-04 1.08E-03 1.44E-03
1.31E-03
res: 1.37E-03 1.41E-03 1.15E-03 1.24E-03 8.18E-04 1.20E-03 8.55E-04
1.13E-03
res: 8.67E-04 9.86E-04 9.99E-04 7.92E-04 9.83E-04 6.63E-04 4.65E-04
6.87E-04
res: 9.71E-04 9.29E-04 7.08E-04 1.31E-03 1.08E-03 1.52E-03 1.24E-03
1.11E-03
res: 1.18E-03 7.82E-04 1.01E-03 9.55E-04 6.46E-04 7.02E-04 6.56E-04
3.76E-04
ene: -2.83E-01 -2.33E-01 -1.57E-01 -1.43E-01 -8.86E-02 -7.62E-02 -4.75E-02
-3.25E-02
ene: -7.72E-03 4.60E-03 1.31E-02 2.33E-02 3.31E-02 3.77E-02 4.38E-02
5.05E-02
ene: 5.16E-02 5.95E-02 6.74E-02 7.27E-02 8.23E-02 8.72E-02 9.00E-02
9.42E-02
ene: 1.08E-01 1.11E-01 1.20E-01 1.26E-01 1.59E-01 1.89E-01 2.08E-01
2.15E-01
ene: 2.50E-01 2.85E-01 2.93E-01 3.24E-01 3.38E-01 3.49E-01 3.90E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6648
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8325E-01 -2.3349E-01 -1.5696E-01 -1.4310E-01 -8.8554E-02 -7.6208E-02
-4.7462E-02 -3.2523E-02 -7.7199E-03 4.5997E-03 1.3067E-02 2.3348E-02
3.3108E-02 3.7688E-02 4.3799E-02 5.0527E-02 5.1629E-02 5.9523E-02
6.7441E-02 7.2660E-02 8.2335E-02 8.7193E-02 8.9995E-02 9.4173E-02
1.0799E-01 1.1099E-01 1.2000E-01 1.2625E-01 1.5889E-01 1.8909E-01
2.0780E-01 2.1493E-01 2.4980E-01 2.8494E-01 2.9268E-01 3.2444E-01
3.3820E-01 3.4861E-01 3.8961E-01 4.2235E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 2.12E-04 2.36E-04 3.68E-04 6.97E-04 6.52E-04 1.04E-03 1.31E-03
1.52E-03
res: 1.26E-03 1.53E-03 8.58E-04 1.24E-03 1.03E-03 1.18E-03 6.96E-04
1.29E-03
res: 8.95E-04 9.16E-04 9.33E-04 7.26E-04 8.91E-04 8.22E-04 6.05E-04
7.49E-04
res: 9.43E-04 9.70E-04 8.30E-04 6.49E-04 1.37E-03 1.43E-03 1.17E-03
1.33E-03
res: 1.14E-03 1.17E-03 1.02E-03 6.18E-04 5.55E-04 5.68E-04 4.56E-04
6.07E-04
ene: -2.73E-01 -2.34E-01 -1.73E-01 -1.52E-01 -9.46E-02 -7.80E-02 -3.78E-02
-2.95E-02
ene: -1.23E-02 1.06E-02 1.98E-02 2.64E-02 2.84E-02 3.65E-02 4.45E-02
5.08E-02
ene: 5.40E-02 6.05E-02 6.13E-02 6.93E-02 8.34E-02 8.81E-02 9.10E-02
9.66E-02
ene: 1.09E-01 1.12E-01 1.22E-01 1.25E-01 1.68E-01 1.92E-01 2.07E-01
2.15E-01
ene: 2.60E-01 3.02E-01 3.13E-01 3.18E-01 3.42E-01 3.65E-01 3.78E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6660
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7263E-01 -2.3374E-01 -1.7334E-01 -1.5196E-01 -9.4552E-02 -7.7977E-02
-3.7839E-02 -2.9457E-02 -1.2296E-02 1.0558E-02 1.9761E-02 2.6365E-02
2.8408E-02 3.6516E-02 4.4451E-02 5.0761E-02 5.3979E-02 6.0474E-02
6.1342E-02 6.9297E-02 8.3431E-02 8.8120E-02 9.0995E-02 9.6570E-02
1.0880E-01 1.1228E-01 1.2166E-01 1.2547E-01 1.6832E-01 1.9195E-01
2.0745E-01 2.1473E-01 2.6036E-01 3.0196E-01 3.1276E-01 3.1805E-01
3.4162E-01 3.6539E-01 3.7799E-01 4.0195E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 2.24E-04 2.46E-04 3.85E-04 4.98E-04 7.53E-04 9.25E-04 1.19E-03
1.24E-03
res: 1.67E-03 1.63E-03 9.44E-04 1.06E-03 9.59E-04 1.04E-03 8.34E-04
1.23E-03
res: 9.58E-04 1.10E-03 7.83E-04 7.43E-04 7.57E-04 7.46E-04 6.87E-04
7.34E-04
res: 9.46E-04 9.78E-04 6.93E-04 5.72E-04 1.45E-03 1.47E-03 1.04E-03
1.19E-03
res: 1.17E-03 1.25E-03 6.14E-04 7.76E-04 6.44E-04 7.62E-04 5.44E-04
5.38E-04
ene: -2.58E-01 -2.43E-01 -1.76E-01 -1.65E-01 -9.14E-02 -8.39E-02 -3.49E-02
-2.80E-02
ene: -9.04E-03 3.40E-03 2.59E-02 2.81E-02 3.32E-02 3.64E-02 4.33E-02
5.05E-02
ene: 5.36E-02 5.55E-02 6.28E-02 6.58E-02 8.55E-02 8.75E-02 9.47E-02
9.73E-02
ene: 1.09E-01 1.11E-01 1.23E-01 1.25E-01 1.78E-01 1.84E-01 2.21E-01
2.31E-01
ene: 2.70E-01 2.82E-01 3.08E-01 3.28E-01 3.43E-01 3.62E-01 3.89E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6672
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5810E-01 -2.4283E-01 -1.7558E-01 -1.6536E-01 -9.1426E-02 -8.3922E-02
-3.4866E-02 -2.8026E-02 -9.0356E-03 3.3983E-03 2.5871E-02 2.8125E-02
3.3194E-02 3.6364E-02 4.3285E-02 5.0531E-02 5.3626E-02 5.5527E-02
6.2819E-02 6.5834E-02 8.5544E-02 8.7532E-02 9.4663E-02 9.7254E-02
1.0885E-01 1.1078E-01 1.2346E-01 1.2499E-01 1.7778E-01 1.8415E-01
2.2115E-01 2.3140E-01 2.6982E-01 2.8189E-01 3.0797E-01 3.2843E-01
3.4266E-01 3.6156E-01 3.8925E-01 4.0532E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 2.44E-04 4.15E-04 2.99E-04 6.24E-04 9.00E-04 1.07E-03 1.59E-03
1.51E-03
res: 1.41E-03 1.35E-03 1.27E-03 1.27E-03 8.37E-04 1.02E-03 8.92E-04
9.52E-04
res: 1.36E-03 1.32E-03 1.03E-03 7.50E-04 8.62E-04 1.25E-03 5.42E-04
5.04E-04
res: 6.03E-04 6.80E-04 7.47E-04 5.55E-04 1.74E-03 1.81E-03 1.21E-03
1.15E-03
res: 1.07E-03 1.11E-03 9.25E-04 8.97E-04 8.86E-04 7.62E-04 7.06E-04
6.50E-04
ene: -2.46E-01 -1.99E-01 -1.91E-01 -1.54E-01 -8.45E-02 -7.76E-02 -4.66E-02
-1.90E-02
ene: -1.08E-02 -4.93E-03 1.67E-02 2.50E-02 3.26E-02 3.80E-02 4.53E-02
4.79E-02
ene: 5.00E-02 5.68E-02 7.13E-02 7.36E-02 8.13E-02 8.37E-02 8.68E-02
8.98E-02
ene: 8.99E-02 9.59E-02 1.04E-01 1.12E-01 1.62E-01 1.68E-01 2.06E-01
2.20E-01
ene: 2.29E-01 2.35E-01 2.93E-01 3.19E-01 3.35E-01 3.39E-01 3.68E-01
3.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6684
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4606E-01 -1.9918E-01 -1.9128E-01 -1.5427E-01 -8.4470E-02 -7.7585E-02
-4.6570E-02 -1.9018E-02 -1.0789E-02 -4.9250E-03 1.6692E-02 2.4962E-02
3.2616E-02 3.7958E-02 4.5348E-02 4.7939E-02 5.0029E-02 5.6793E-02
7.1320E-02 7.3558E-02 8.1257E-02 8.3741E-02 8.6771E-02 8.9838E-02
8.9871E-02 9.5868E-02 1.0442E-01 1.1151E-01 1.6178E-01 1.6838E-01
2.0623E-01 2.2023E-01 2.2913E-01 2.3537E-01 2.9295E-01 3.1948E-01
3.3452E-01 3.3937E-01 3.6807E-01 3.7526E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 2.45E-04 3.80E-04 3.72E-04 6.27E-04 7.09E-04 9.76E-04 1.39E-03
1.36E-03
res: 1.46E-03 1.36E-03 1.31E-03 1.21E-03 9.50E-04 1.20E-03 7.92E-04
8.38E-04
res: 1.29E-03 1.11E-03 1.07E-03 8.17E-04 9.40E-04 1.11E-03 6.05E-04
6.40E-04
res: 6.25E-04 7.79E-04 6.04E-04 5.59E-04 1.62E-03 1.60E-03 1.18E-03
1.09E-03
res: 1.16E-03 1.06E-03 8.19E-04 9.53E-04 8.12E-04 7.57E-04 6.53E-04
6.49E-04
ene: -2.41E-01 -1.98E-01 -1.88E-01 -1.57E-01 -9.82E-02 -8.48E-02 -4.56E-02
-3.42E-02
ene: -1.44E-02 3.17E-03 1.96E-02 2.93E-02 3.63E-02 4.15E-02 4.25E-02
4.54E-02
ene: 5.05E-02 5.58E-02 6.74E-02 7.18E-02 8.12E-02 8.60E-02 8.66E-02
9.12E-02
ene: 9.37E-02 9.66E-02 1.06E-01 1.11E-01 1.70E-01 1.84E-01 2.12E-01
2.31E-01
ene: 2.39E-01 2.45E-01 2.76E-01 3.00E-01 3.38E-01 3.61E-01 3.76E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6696
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4106E-01 -1.9754E-01 -1.8811E-01 -1.5669E-01 -9.8193E-02 -8.4784E-02
-4.5573E-02 -3.4200E-02 -1.4431E-02 3.1694E-03 1.9595E-02 2.9263E-02
3.6330E-02 4.1516E-02 4.2505E-02 4.5434E-02 5.0523E-02 5.5797E-02
6.7354E-02 7.1751E-02 8.1208E-02 8.5999E-02 8.6590E-02 9.1209E-02
9.3682E-02 9.6647E-02 1.0592E-01 1.1105E-01 1.6957E-01 1.8374E-01
2.1215E-01 2.3113E-01 2.3859E-01 2.4465E-01 2.7619E-01 3.0029E-01
3.3771E-01 3.6093E-01 3.7563E-01 4.0191E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 2.61E-04 3.86E-04 4.11E-04 5.88E-04 5.65E-04 8.50E-04 9.72E-04
1.15E-03
res: 1.64E-03 1.25E-03 1.45E-03 1.04E-03 1.14E-03 1.15E-03 8.35E-04
1.02E-03
res: 1.04E-03 1.04E-03 1.17E-03 1.06E-03 7.75E-04 8.44E-04 6.36E-04
7.41E-04
res: 5.85E-04 7.17E-04 5.35E-04 6.15E-04 1.59E-03 1.47E-03 1.30E-03
1.08E-03
res: 1.23E-03 8.57E-04 8.51E-04 8.09E-04 8.01E-04 7.05E-04 5.57E-04
5.02E-04
ene: -2.32E-01 -1.98E-01 -1.83E-01 -1.62E-01 -1.08E-01 -9.18E-02 -6.44E-02
-4.83E-02
ene: -4.80E-03 1.37E-02 2.19E-02 2.73E-02 3.72E-02 3.81E-02 4.26E-02
4.71E-02
ene: 5.09E-02 5.72E-02 6.34E-02 6.85E-02 8.21E-02 8.65E-02 8.73E-02
9.14E-02
ene: 9.81E-02 1.00E-01 1.08E-01 1.11E-01 1.82E-01 2.01E-01 2.24E-01
2.32E-01
ene: 2.47E-01 2.70E-01 2.79E-01 2.97E-01 3.51E-01 3.53E-01 3.88E-01
3.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6708
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3154E-01 -1.9786E-01 -1.8255E-01 -1.6199E-01 -1.0783E-01 -9.1828E-02
-6.4449E-02 -4.8289E-02 -4.8036E-03 1.3656E-02 2.1874E-02 2.7300E-02
3.7209E-02 3.8149E-02 4.2622E-02 4.7056E-02 5.0878E-02 5.7159E-02
6.3422E-02 6.8472E-02 8.2137E-02 8.6460E-02 8.7326E-02 9.1359E-02
9.8071E-02 1.0031E-01 1.0780E-01 1.1074E-01 1.8190E-01 2.0119E-01
2.2352E-01 2.3247E-01 2.4705E-01 2.7022E-01 2.7941E-01 2.9684E-01
3.5130E-01 3.5277E-01 3.8777E-01 3.9001E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 3.06E-04 3.57E-04 4.58E-04 5.37E-04 5.42E-04 6.87E-04 8.06E-04
9.47E-04
res: 1.51E-03 1.42E-03 1.12E-03 9.83E-04 1.12E-03 1.15E-03 9.78E-04
1.00E-03
res: 9.65E-04 1.06E-03 1.02E-03 9.90E-04 7.75E-04 7.88E-04 7.35E-04
7.77E-04
res: 6.24E-04 6.71E-04 5.41E-04 6.00E-04 1.54E-03 1.47E-03 1.33E-03
1.29E-03
res: 9.69E-04 8.87E-04 8.95E-04 8.26E-04 5.99E-04 4.54E-04 6.63E-04
5.18E-04
ene: -2.19E-01 -2.06E-01 -1.75E-01 -1.68E-01 -1.08E-01 -9.95E-02 -7.25E-02
-6.38E-02
ene: 7.44E-03 1.70E-02 2.22E-02 2.64E-02 3.66E-02 3.76E-02 3.99E-02
4.28E-02
ene: 5.58E-02 5.92E-02 6.15E-02 6.49E-02 8.36E-02 8.53E-02 8.88E-02
9.03E-02
ene: 1.02E-01 1.03E-01 1.09E-01 1.10E-01 1.94E-01 2.07E-01 2.19E-01
2.37E-01
ene: 2.63E-01 2.83E-01 3.05E-01 3.21E-01 3.36E-01 3.56E-01 3.73E-01
3.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6720
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1878E-01 -2.0570E-01 -1.7528E-01 -1.6810E-01 -1.0815E-01 -9.9531E-02
-7.2520E-02 -6.3772E-02 7.4367E-03 1.7026E-02 2.2240E-02 2.6367E-02
3.6649E-02 3.7606E-02 3.9934E-02 4.2757E-02 5.5791E-02 5.9236E-02
6.1485E-02 6.4866E-02 8.3606E-02 8.5319E-02 8.8829E-02 9.0330E-02
1.0197E-01 1.0308E-01 1.0902E-01 1.1016E-01 1.9404E-01 2.0712E-01
2.1916E-01 2.3703E-01 2.6312E-01 2.8253E-01 3.0480E-01 3.2067E-01
3.3644E-01 3.5617E-01 3.7348E-01 3.8031E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 1.27E-04 1.15E-04 6.43E-04 8.53E-04 1.04E-03 1.12E-03 1.76E-03
1.73E-03
res: 8.47E-04 8.55E-04 8.52E-04 7.68E-04 8.65E-04 8.71E-04 5.73E-04
4.98E-04
res: 1.01E-03 9.99E-04 8.24E-04 9.16E-04 9.17E-04 1.07E-03 1.03E-04
2.09E-04
res: 9.38E-04 8.82E-04 1.43E-03 1.61E-03 9.40E-04 9.74E-04 1.55E-03
1.33E-03
res: 6.70E-04 5.25E-04 6.31E-04 5.75E-04 8.04E-04 7.25E-04 4.26E-04
4.71E-04
ene: -3.18E-01 -2.99E-01 -1.47E-01 -1.37E-01 -1.01E-01 -8.55E-02 -1.99E-02
-9.38E-03
ene: 1.44E-02 1.65E-02 1.96E-02 2.65E-02 4.12E-02 4.39E-02 4.82E-02
5.31E-02
ene: 5.45E-02 5.92E-02 7.31E-02 7.44E-02 8.43E-02 8.76E-02 8.86E-02
9.07E-02
ene: 1.12E-01 1.15E-01 1.50E-01 1.64E-01 1.68E-01 1.90E-01 2.61E-01
2.77E-01
ene: 2.94E-01 3.02E-01 3.21E-01 3.41E-01 3.52E-01 3.63E-01 3.78E-01
3.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6732
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1827E-01 -2.9871E-01 -1.4737E-01 -1.3693E-01 -1.0063E-01 -8.5539E-02
-1.9883E-02 -9.3814E-03 1.4401E-02 1.6495E-02 1.9566E-02 2.6460E-02
4.1231E-02 4.3863E-02 4.8247E-02 5.3055E-02 5.4464E-02 5.9228E-02
7.3140E-02 7.4394E-02 8.4329E-02 8.7573E-02 8.8631E-02 9.0725E-02
1.1152E-01 1.1511E-01 1.4988E-01 1.6375E-01 1.6768E-01 1.8975E-01
2.6120E-01 2.7730E-01 2.9372E-01 3.0225E-01 3.2087E-01 3.4100E-01
3.5202E-01 3.6278E-01 3.7819E-01 3.8991E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 1.34E-04 1.23E-04 3.87E-04 5.31E-04 1.43E-03 1.57E-03 1.75E-03
1.82E-03
res: 8.81E-04 9.08E-04 8.95E-04 8.03E-04 7.02E-04 6.78E-04 7.72E-04
7.54E-04
res: 8.92E-04 8.55E-04 7.70E-04 8.55E-04 9.24E-04 9.01E-04 1.92E-04
2.75E-04
res: 1.10E-03 9.50E-04 1.38E-03 1.59E-03 9.03E-04 9.54E-04 1.73E-03
1.44E-03
res: 5.33E-04 5.51E-04 6.26E-04 5.65E-04 8.97E-04 7.91E-04 4.08E-04
3.99E-04
ene: -3.13E-01 -2.94E-01 -1.79E-01 -1.65E-01 -7.08E-02 -5.76E-02 -1.67E-02
-1.22E-02
ene: 1.17E-02 1.56E-02 2.40E-02 2.68E-02 4.00E-02 4.66E-02 5.02E-02
5.46E-02
ene: 5.70E-02 6.00E-02 6.91E-02 7.14E-02 8.31E-02 8.58E-02 8.99E-02
9.35E-02
ene: 1.13E-01 1.16E-01 1.52E-01 1.64E-01 1.74E-01 1.95E-01 2.55E-01
2.69E-01
ene: 2.82E-01 2.93E-01 3.14E-01 3.24E-01 3.57E-01 3.78E-01 3.86E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6744
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1274E-01 -2.9406E-01 -1.7932E-01 -1.6485E-01 -7.0825E-02 -5.7592E-02
-1.6690E-02 -1.2154E-02 1.1712E-02 1.5614E-02 2.3965E-02 2.6764E-02
4.0019E-02 4.6569E-02 5.0183E-02 5.4581E-02 5.7042E-02 6.0002E-02
6.9058E-02 7.1410E-02 8.3139E-02 8.5791E-02 8.9899E-02 9.3474E-02
1.1339E-01 1.1573E-01 1.5247E-01 1.6394E-01 1.7419E-01 1.9527E-01
2.5492E-01 2.6858E-01 2.8152E-01 2.9296E-01 3.1378E-01 3.2371E-01
3.5744E-01 3.7802E-01 3.8602E-01 4.0500E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.1603E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.0871E+00 el/bohr^3 at reduced coord. 0.9750 0.8600 0.8000
ETOT 9 -185.67706180987 2.349E-01 1.971E-03 2.760E+03 1.233E-01
7.470E-02
scprqt: <Vxc>= -4.7525127E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 9-2-off 1.5361E+00 -1.856770618099E+02 4.2325E+02, end=2

ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 3.39E-05 6.99E-05 1.23E-04 4.25E-05 1.95E-04 4.40E-04 2.44E-04
3.47E-04
res: 3.72E-04 4.01E-04 4.78E-04 3.91E-04 2.80E-04 2.92E-04 6.60E-05
3.58E-04
res: 6.43E-04 1.87E-04 2.14E-04 2.60E-04 2.46E-04 3.41E-04 3.55E-05
1.38E-04
res: 4.82E-04 5.05E-04 3.28E-04 3.58E-04 4.16E-04 7.36E-04 5.67E-04
2.90E-04
res: 2.32E-04 3.52E-04 3.06E-04 4.68E-04 2.33E-04 1.31E-04 2.03E-04
3.59E-04
ene: -3.55E-01 -2.41E-01 -1.76E-01 -1.59E-01 -1.05E-01 -9.30E-02 -3.89E-02
-2.54E-02
ene: -2.36E-02 -2.27E-02 -1.74E-02 -9.38E-03 -7.39E-03 -1.17E-03 9.48E-03
1.64E-02
ene: 1.83E-02 2.41E-02 3.24E-02 3.59E-02 3.90E-02 4.24E-02 4.72E-02
5.28E-02
ene: 6.18E-02 8.13E-02 8.39E-02 9.00E-02 1.49E-01 1.77E-01 2.14E-01
2.62E-01
ene: 2.88E-01 3.08E-01 3.12E-01 3.14E-01 3.68E-01 3.78E-01 3.88E-01
4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6924
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.5524E-01 -2.4110E-01 -1.7607E-01 -1.5870E-01 -1.0549E-01 -9.2961E-02
-3.8880E-02 -2.5393E-02 -2.3596E-02 -2.2723E-02 -1.7373E-02 -9.3836E-03
-7.3882E-03 -1.1672E-03 9.4787E-03 1.6421E-02 1.8275E-02 2.4061E-02
3.2409E-02 3.5941E-02 3.9018E-02 4.2364E-02 4.7239E-02 5.2822E-02
6.1791E-02 8.1302E-02 8.3925E-02 8.9969E-02 1.4930E-01 1.7734E-01
2.1402E-01 2.6225E-01 2.8797E-01 3.0752E-01 3.1210E-01 3.1446E-01
3.6788E-01 3.7752E-01 3.8825E-01 4.0290E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 3.65E-05 6.01E-05 6.06E-05 1.33E-04 3.55E-04 2.14E-04 2.38E-04
3.06E-04
res: 3.51E-04 4.28E-04 4.27E-04 3.58E-04 4.21E-04 3.80E-04 1.05E-04
3.73E-04
res: 5.42E-04 2.34E-04 2.61E-04 2.52E-04 2.27E-04 2.55E-04 1.62E-04
1.63E-04
res: 3.65E-04 4.34E-04 2.28E-04 3.49E-04 5.31E-04 5.96E-04 7.95E-04
2.90E-04
res: 2.22E-04 3.41E-04 3.40E-04 4.69E-04 2.38E-04 2.08E-04 2.00E-04
2.03E-04
ene: -3.49E-01 -2.51E-01 -1.83E-01 -1.63E-01 -1.06E-01 -7.30E-02 -5.52E-02
-2.67E-02
ene: -2.50E-02 -1.46E-02 -1.15E-02 -7.98E-03 -6.64E-03 -7.03E-04 9.46E-03
1.71E-02
ene: 1.90E-02 2.33E-02 2.82E-02 3.55E-02 3.77E-02 4.09E-02 4.80E-02
5.07E-02
ene: 6.00E-02 7.44E-02 9.35E-02 9.67E-02 1.72E-01 1.97E-01 2.06E-01
2.65E-01
ene: 2.84E-01 2.98E-01 3.06E-01 3.14E-01 3.44E-01 3.70E-01 3.92E-01
4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6936
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4892E-01 -2.5114E-01 -1.8296E-01 -1.6266E-01 -1.0641E-01 -7.3008E-02
-5.5166E-02 -2.6734E-02 -2.4983E-02 -1.4588E-02 -1.1519E-02 -7.9767E-03
-6.6439E-03 -7.0337E-04 9.4639E-03 1.7054E-02 1.9020E-02 2.3307E-02
2.8175E-02 3.5512E-02 3.7728E-02 4.0903E-02 4.8023E-02 5.0675E-02
5.9970E-02 7.4425E-02 9.3517E-02 9.6699E-02 1.7240E-01 1.9653E-01
2.0615E-01 2.6515E-01 2.8440E-01 2.9779E-01 3.0631E-01 3.1394E-01
3.4423E-01 3.6972E-01 3.9216E-01 4.0305E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 3.64E-05 4.35E-05 7.46E-05 1.80E-04 1.97E-04 2.09E-04 3.29E-04
2.91E-04
res: 3.66E-04 4.56E-04 3.36E-04 4.06E-04 3.20E-04 5.96E-04 4.70E-04
2.45E-04
res: 2.77E-04 3.56E-04 3.33E-04 2.66E-04 2.29E-04 2.67E-04 1.32E-04
1.72E-04
res: 2.12E-04 1.24E-04 3.52E-04 4.93E-04 3.75E-04 7.79E-04 5.64E-04
2.41E-04
res: 3.15E-04 3.09E-04 3.53E-04 3.39E-04 4.61E-04 2.01E-04 2.32E-04
2.83E-04
ene: -3.37E-01 -2.72E-01 -1.84E-01 -1.62E-01 -1.15E-01 -7.87E-02 -4.19E-02
-2.53E-02
ene: -2.37E-02 -1.27E-02 -9.10E-03 -7.72E-03 -4.97E-03 3.74E-03 1.02E-02
1.53E-02
ene: 2.07E-02 2.17E-02 2.50E-02 3.34E-02 3.59E-02 4.00E-02 4.87E-02
4.93E-02
ene: 5.78E-02 6.50E-02 1.11E-01 1.16E-01 1.85E-01 1.97E-01 2.32E-01
2.69E-01
ene: 2.71E-01 2.92E-01 2.97E-01 3.14E-01 3.23E-01 3.59E-01 3.84E-01
3.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6948
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3651E-01 -2.7180E-01 -1.8399E-01 -1.6205E-01 -1.1459E-01 -7.8664E-02
-4.1866E-02 -2.5320E-02 -2.3674E-02 -1.2657E-02 -9.1044E-03 -7.7202E-03
-4.9685E-03 3.7402E-03 1.0181E-02 1.5297E-02 2.0699E-02 2.1743E-02
2.5046E-02 3.3417E-02 3.5852E-02 4.0000E-02 4.8655E-02 4.9299E-02
5.7848E-02 6.5003E-02 1.1148E-01 1.1611E-01 1.8547E-01 1.9701E-01
2.3163E-01 2.6855E-01 2.7120E-01 2.9208E-01 2.9739E-01 3.1380E-01
3.2258E-01 3.5926E-01 3.8424E-01 3.8876E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 3.54E-05 3.64E-05 1.17E-04 1.68E-04 1.29E-04 1.50E-04 4.31E-04
3.33E-04
res: 3.72E-04 4.30E-04 3.57E-04 3.19E-04 3.32E-04 4.86E-04 5.60E-04
4.56E-04
res: 1.61E-04 3.72E-04 2.78E-04 3.98E-04 2.60E-04 2.56E-04 1.20E-04
1.45E-04
res: 1.16E-04 9.60E-05 3.26E-04 6.50E-04 3.35E-04 7.26E-04 4.32E-04
4.41E-04
res: 3.05E-04 3.10E-04 3.70E-04 3.91E-04 4.42E-04 2.22E-04 2.91E-04
2.61E-04
ene: -3.19E-01 -2.96E-01 -1.77E-01 -1.67E-01 -1.12E-01 -9.82E-02 -2.50E-02
-2.21E-02
ene: -2.10E-02 -1.84E-02 -8.40E-03 -6.52E-03 1.10E-03 4.50E-03 1.01E-02
1.13E-02
ene: 2.08E-02 2.18E-02 2.69E-02 3.01E-02 3.56E-02 3.73E-02 4.96E-02
5.01E-02
ene: 5.66E-02 5.88E-02 1.39E-01 1.43E-01 1.63E-01 1.82E-01 2.59E-01
2.70E-01
ene: 2.80E-01 2.88E-01 2.92E-01 3.09E-01 3.32E-01 3.51E-01 3.60E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6960
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1856E-01 -2.9616E-01 -1.7677E-01 -1.6710E-01 -1.1218E-01 -9.8212E-02
-2.4992E-02 -2.2086E-02 -2.1003E-02 -1.8377E-02 -8.3952E-03 -6.5240E-03
1.0962E-03 4.4990E-03 1.0114E-02 1.1311E-02 2.0756E-02 2.1830E-02
2.6895E-02 3.0138E-02 3.5626E-02 3.7276E-02 4.9647E-02 5.0126E-02
5.6636E-02 5.8775E-02 1.3898E-01 1.4324E-01 1.6329E-01 1.8243E-01
2.5873E-01 2.6979E-01 2.7995E-01 2.8811E-01 2.9165E-01 3.0863E-01
3.3155E-01 3.5141E-01 3.6012E-01 3.7301E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 4.18E-05 8.21E-05 1.39E-04 8.08E-05 2.99E-04 2.26E-04 3.95E-04
4.60E-04
res: 4.33E-04 4.13E-04 3.94E-04 3.47E-04 4.46E-04 3.19E-04 3.35E-04
3.77E-04
res: 4.56E-04 3.45E-04 3.31E-04 2.74E-04 2.00E-04 1.67E-04 5.15E-05
2.14E-04
res: 3.81E-04 5.37E-04 3.88E-04 3.35E-04 4.00E-04 6.50E-04 6.23E-04
7.54E-04
res: 3.53E-04 1.80E-04 4.28E-04 3.60E-04 3.86E-04 2.47E-04 2.19E-04
2.61E-04
ene: -3.40E-01 -2.29E-01 -1.64E-01 -1.52E-01 -1.01E-01 -8.58E-02 -5.41E-02
-4.50E-02
ene: -3.39E-02 -2.13E-02 -1.51E-02 -9.92E-03 -2.78E-04 1.50E-03 5.45E-03
1.27E-02
ene: 1.51E-02 2.14E-02 2.77E-02 3.09E-02 3.53E-02 4.15E-02 4.98E-02
5.36E-02
ene: 6.53E-02 7.68E-02 8.35E-02 9.46E-02 1.48E-01 1.58E-01 1.86E-01
2.03E-01
ene: 2.38E-01 2.88E-01 3.05E-01 3.32E-01 3.46E-01 3.81E-01 3.89E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6972
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3976E-01 -2.2883E-01 -1.6432E-01 -1.5172E-01 -1.0097E-01 -8.5819E-02
-5.4061E-02 -4.5012E-02 -3.3871E-02 -2.1310E-02 -1.5096E-02 -9.9190E-03
-2.7753E-04 1.4985E-03 5.4530E-03 1.2701E-02 1.5061E-02 2.1386E-02
2.7701E-02 3.0898E-02 3.5293E-02 4.1480E-02 4.9825E-02 5.3560E-02
6.5318E-02 7.6789E-02 8.3456E-02 9.4575E-02 1.4805E-01 1.5757E-01
1.8594E-01 2.0333E-01 2.3832E-01 2.8805E-01 3.0541E-01 3.3231E-01
3.4643E-01 3.8071E-01 3.8921E-01 4.1587E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 4.45E-05 7.28E-05 7.59E-05 1.66E-04 3.20E-04 2.85E-04 2.69E-04
3.50E-04
res: 4.31E-04 4.21E-04 4.74E-04 3.67E-04 4.11E-04 4.19E-04 2.99E-04
3.90E-04
res: 4.36E-04 2.88E-04 2.92E-04 2.04E-04 2.33E-04 2.64E-04 1.71E-04
2.26E-04
res: 4.12E-04 4.43E-04 2.68E-04 3.43E-04 5.13E-04 5.93E-04 5.96E-04
7.42E-04
res: 4.61E-04 4.23E-04 2.31E-04 2.70E-04 4.41E-04 2.72E-04 1.50E-04
2.98E-04
ene: -3.34E-01 -2.39E-01 -1.72E-01 -1.54E-01 -1.00E-01 -6.82E-02 -6.15E-02
-5.29E-02
ene: -2.49E-02 -1.91E-02 -1.43E-02 -8.49E-03 -1.75E-04 6.42E-04 2.48E-03
1.23E-02
ene: 1.53E-02 1.98E-02 2.67E-02 3.27E-02 3.62E-02 3.90E-02 4.72E-02
5.43E-02
ene: 7.10E-02 7.30E-02 7.77E-02 9.69E-02 1.44E-01 1.80E-01 1.97E-01
2.15E-01
ene: 2.31E-01 2.80E-01 3.20E-01 3.27E-01 3.44E-01 3.80E-01 3.86E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6984
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3356E-01 -2.3857E-01 -1.7165E-01 -1.5406E-01 -1.0009E-01 -6.8164E-02
-6.1454E-02 -5.2883E-02 -2.4895E-02 -1.9089E-02 -1.4284E-02 -8.4948E-03
-1.7501E-04 6.4238E-04 2.4798E-03 1.2340E-02 1.5281E-02 1.9750E-02
2.6652E-02 3.2698E-02 3.6195E-02 3.8968E-02 4.7158E-02 5.4339E-02
7.0974E-02 7.2958E-02 7.7683E-02 9.6892E-02 1.4416E-01 1.8023E-01
1.9664E-01 2.1534E-01 2.3052E-01 2.7987E-01 3.2014E-01 3.2712E-01
3.4374E-01 3.7968E-01 3.8617E-01 4.1514E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 4.55E-05 5.90E-05 9.22E-05 2.03E-04 2.18E-04 2.66E-04 2.41E-04
4.27E-04
res: 3.17E-04 5.06E-04 3.86E-04 3.52E-04 3.91E-04 4.19E-04 4.18E-04
4.79E-04
res: 3.69E-04 3.01E-04 2.64E-04 2.14E-04 2.79E-04 2.53E-04 3.06E-04
2.27E-04
res: 3.97E-04 2.85E-04 3.51E-04 4.62E-04 5.16E-04 4.94E-04 7.34E-04
4.46E-04
res: 5.86E-04 5.27E-04 2.68E-04 3.84E-04 2.19E-04 2.91E-04 1.79E-04
3.51E-04
ene: -3.21E-01 -2.58E-01 -1.73E-01 -1.54E-01 -1.04E-01 -7.64E-02 -5.28E-02
-4.47E-02
ene: -2.48E-02 -1.86E-02 -1.02E-02 -6.74E-03 -5.23E-03 -1.22E-03 7.10E-03
1.14E-02
ene: 1.51E-02 1.74E-02 2.60E-02 3.09E-02 3.46E-02 4.05E-02 4.54E-02
5.46E-02
ene: 6.52E-02 7.00E-02 8.48E-02 1.18E-01 1.30E-01 2.05E-01 2.06E-01
2.31E-01
ene: 2.38E-01 2.65E-01 3.02E-01 3.24E-01 3.66E-01 3.69E-01 3.88E-01
3.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6996
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2141E-01 -2.5847E-01 -1.7307E-01 -1.5405E-01 -1.0363E-01 -7.6441E-02
-5.2812E-02 -4.4688E-02 -2.4788E-02 -1.8644E-02 -1.0198E-02 -6.7438E-03
-5.2342E-03 -1.2173E-03 7.1038E-03 1.1373E-02 1.5093E-02 1.7374E-02
2.6001E-02 3.0908E-02 3.4597E-02 4.0477E-02 4.5381E-02 5.4590E-02
6.5158E-02 6.9953E-02 8.4781E-02 1.1770E-01 1.3004E-01 2.0467E-01
2.0645E-01 2.3145E-01 2.3788E-01 2.6499E-01 3.0214E-01 3.2382E-01
3.6592E-01 3.6853E-01 3.8844E-01 3.9116E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 4.55E-05 4.89E-05 1.33E-04 1.87E-04 1.66E-04 1.97E-04 2.28E-04
2.78E-04
res: 4.80E-04 4.93E-04 4.11E-04 3.37E-04 3.78E-04 4.24E-04 3.98E-04
4.41E-04
res: 2.78E-04 3.15E-04 3.14E-04 2.70E-04 3.10E-04 2.93E-04 2.67E-04
2.28E-04
res: 2.94E-04 1.96E-04 4.34E-04 4.26E-04 6.39E-04 6.71E-04 4.90E-04
4.84E-04
res: 5.72E-04 5.48E-04 2.85E-04 3.09E-04 3.89E-04 3.50E-04 1.48E-04
1.84E-04
ene: -3.04E-01 -2.82E-01 -1.67E-01 -1.59E-01 -1.01E-01 -9.07E-02 -4.44E-02
-3.55E-02
ene: -2.93E-02 -2.41E-02 -8.61E-03 -5.53E-03 -2.05E-03 -6.77E-04 8.72E-03
1.14E-02
ene: 1.44E-02 1.50E-02 2.61E-02 2.73E-02 3.59E-02 3.75E-02 4.90E-02
5.26E-02
ene: 6.37E-02 6.61E-02 9.85E-02 1.14E-01 1.52E-01 1.91E-01 2.16E-01
2.29E-01
ene: 2.52E-01 2.67E-01 3.04E-01 3.26E-01 3.41E-01 3.60E-01 3.98E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7008
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0387E-01 -2.8207E-01 -1.6690E-01 -1.5866E-01 -1.0117E-01 -9.0660E-02
-4.4380E-02 -3.5523E-02 -2.9305E-02 -2.4083E-02 -8.6086E-03 -5.5291E-03
-2.0535E-03 -6.7715E-04 8.7186E-03 1.1445E-02 1.4371E-02 1.5024E-02
2.6091E-02 2.7319E-02 3.5891E-02 3.7501E-02 4.9030E-02 5.2587E-02
6.3660E-02 6.6123E-02 9.8486E-02 1.1394E-01 1.5218E-01 1.9103E-01
2.1628E-01 2.2869E-01 2.5242E-01 2.6653E-01 3.0439E-01 3.2563E-01
3.4118E-01 3.6034E-01 3.9771E-01 4.0214E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 5.01E-05 1.15E-04 1.48E-04 1.55E-04 1.16E-04 3.23E-04 3.82E-04
6.33E-04
res: 3.03E-04 4.87E-04 3.54E-04 3.65E-04 6.27E-04 3.77E-04 5.80E-04
4.74E-04
res: 3.48E-04 3.72E-04 2.98E-04 2.93E-04 1.28E-04 1.13E-04 2.44E-04
2.54E-04
res: 4.53E-04 4.81E-04 4.80E-04 4.44E-04 3.54E-04 5.45E-04 5.94E-04
4.52E-04
res: 7.71E-04 3.69E-04 5.41E-04 4.58E-04 4.19E-04 3.07E-04 3.50E-04
1.41E-04
ene: -3.09E-01 -2.05E-01 -1.62E-01 -1.43E-01 -1.10E-01 -7.96E-02 -6.57E-02
-6.27E-02
ene: -4.01E-02 -2.55E-02 -1.20E-02 -8.87E-03 -1.34E-03 2.22E-03 9.11E-03
1.17E-02
ene: 1.32E-02 1.57E-02 2.57E-02 3.32E-02 3.98E-02 4.36E-02 4.64E-02
5.38E-02
ene: 5.90E-02 7.71E-02 8.71E-02 9.62E-02 1.19E-01 1.32E-01 1.69E-01
1.96E-01
ene: 2.04E-01 2.34E-01 2.59E-01 2.91E-01 3.04E-01 3.52E-01 3.88E-01
4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7020
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0945E-01 -2.0532E-01 -1.6191E-01 -1.4337E-01 -1.1048E-01 -7.9571E-02
-6.5697E-02 -6.2652E-02 -4.0073E-02 -2.5512E-02 -1.1956E-02 -8.8743E-03
-1.3431E-03 2.2187E-03 9.1083E-03 1.1704E-02 1.3204E-02 1.5705E-02
2.5654E-02 3.3233E-02 3.9832E-02 4.3604E-02 4.6352E-02 5.3825E-02
5.9023E-02 7.7076E-02 8.7072E-02 9.6171E-02 1.1923E-01 1.3164E-01
1.6896E-01 1.9608E-01 2.0433E-01 2.3419E-01 2.5859E-01 2.9112E-01
3.0384E-01 3.5185E-01 3.8759E-01 4.5778E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 5.31E-05 1.02E-04 1.44E-04 1.51E-04 1.21E-04 3.34E-04 4.78E-04
4.32E-04
res: 3.17E-04 5.65E-04 3.48E-04 3.56E-04 4.42E-04 5.51E-04 3.35E-04
4.90E-04
res: 3.35E-04 3.49E-04 3.09E-04 2.29E-04 1.94E-04 2.28E-04 2.68E-04
3.15E-04
res: 4.20E-04 4.51E-04 3.46E-04 4.65E-04 3.68E-04 5.82E-04 5.96E-04
5.67E-04
res: 7.19E-04 6.31E-04 3.88E-04 2.88E-04 4.72E-04 3.08E-04 3.11E-04
1.95E-04
ene: -3.04E-01 -2.14E-01 -1.61E-01 -1.51E-01 -1.03E-01 -7.77E-02 -7.27E-02
-6.50E-02
ene: -2.73E-02 -2.31E-02 -1.27E-02 -7.77E-03 -3.77E-03 1.19E-03 3.12E-03
8.51E-03
ene: 1.30E-02 1.46E-02 2.71E-02 3.41E-02 3.84E-02 4.19E-02 4.50E-02
5.47E-02
ene: 6.22E-02 7.26E-02 7.80E-02 1.02E-01 1.09E-01 1.49E-01 1.66E-01
2.10E-01
ene: 2.19E-01 2.39E-01 2.63E-01 2.77E-01 3.30E-01 3.88E-01 3.96E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7032
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0352E-01 -2.1447E-01 -1.6102E-01 -1.5088E-01 -1.0298E-01 -7.7675E-02
-7.2697E-02 -6.5001E-02 -2.7300E-02 -2.3100E-02 -1.2685E-02 -7.7695E-03
-3.7689E-03 1.1872E-03 3.1218E-03 8.5133E-03 1.3049E-02 1.4580E-02
2.7097E-02 3.4093E-02 3.8353E-02 4.1897E-02 4.5039E-02 5.4682E-02
6.2179E-02 7.2598E-02 7.8049E-02 1.0229E-01 1.0926E-01 1.4887E-01
1.6600E-01 2.1001E-01 2.1858E-01 2.3939E-01 2.6333E-01 2.7746E-01
3.2995E-01 3.8753E-01 3.9560E-01 4.0690E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 5.54E-05 8.22E-05 1.51E-04 1.82E-04 1.66E-04 2.65E-04 3.33E-04
4.45E-04
res: 2.22E-04 5.10E-04 4.13E-04 4.26E-04 4.03E-04 4.68E-04 3.79E-04
5.06E-04
res: 3.30E-04 3.53E-04 2.45E-04 1.83E-04 3.26E-04 3.35E-04 3.16E-04
3.04E-04
res: 3.85E-04 3.56E-04 4.01E-04 4.80E-04 5.49E-04 5.88E-04 6.12E-04
6.70E-04
res: 5.77E-04 6.54E-04 3.66E-04 2.63E-04 3.16E-04 3.90E-04 2.39E-04
2.72E-04
ene: -2.92E-01 -2.33E-01 -1.59E-01 -1.53E-01 -9.44E-02 -8.37E-02 -8.12E-02
-5.37E-02
ene: -2.74E-02 -2.08E-02 -1.23E-02 -9.62E-03 -7.47E-03 -2.43E-03 2.65E-03
5.46E-03
ene: 1.11E-02 1.46E-02 2.66E-02 2.95E-02 3.96E-02 4.17E-02 4.50E-02
5.39E-02
ene: 6.45E-02 6.98E-02 7.63E-02 9.65E-02 1.26E-01 1.57E-01 1.71E-01
2.02E-01
ene: 2.26E-01 2.51E-01 2.79E-01 3.14E-01 3.43E-01 3.69E-01 4.07E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7044
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9192E-01 -2.3281E-01 -1.5932E-01 -1.5289E-01 -9.4400E-02 -8.3706E-02
-8.1174E-02 -5.3660E-02 -2.7433E-02 -2.0847E-02 -1.2325E-02 -9.6243E-03
-7.4667E-03 -2.4274E-03 2.6506E-03 5.4637E-03 1.1061E-02 1.4624E-02
2.6575E-02 2.9542E-02 3.9563E-02 4.1706E-02 4.4958E-02 5.3860E-02
6.4531E-02 6.9770E-02 7.6330E-02 9.6478E-02 1.2622E-01 1.5720E-01
1.7114E-01 2.0188E-01 2.2626E-01 2.5096E-01 2.7941E-01 3.1448E-01
3.4312E-01 3.6929E-01 4.0740E-01 4.0947E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 5.83E-05 6.68E-05 1.85E-04 2.03E-04 2.13E-04 2.68E-04 1.35E-04
1.23E-04
res: 4.80E-04 4.96E-04 4.42E-04 4.49E-04 4.29E-04 4.22E-04 4.02E-04
5.39E-04
res: 2.63E-04 2.50E-04 2.14E-04 2.07E-04 4.19E-04 4.03E-04 3.51E-04
3.50E-04
res: 3.45E-04 3.33E-04 3.76E-04 4.05E-04 6.37E-04 6.18E-04 6.18E-04
6.67E-04
res: 5.39E-04 5.96E-04 3.14E-04 2.81E-04 3.84E-04 4.09E-04 2.21E-04
2.28E-04
ene: -2.75E-01 -2.55E-01 -1.56E-01 -1.53E-01 -9.45E-02 -9.17E-02 -6.77E-02
-4.68E-02
ene: -4.14E-02 -3.26E-02 -1.07E-02 -9.87E-03 -1.99E-03 1.32E-03 3.16E-03
5.76E-03
ene: 8.73E-03 1.12E-02 2.51E-02 2.55E-02 4.00E-02 4.10E-02 4.86E-02
5.18E-02
ene: 6.69E-02 6.99E-02 7.85E-02 8.60E-02 1.53E-01 1.64E-01 1.75E-01
1.90E-01
ene: 2.26E-01 2.47E-01 3.14E-01 3.38E-01 3.55E-01 3.69E-01 3.83E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7056
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7526E-01 -2.5474E-01 -1.5595E-01 -1.5330E-01 -9.4546E-02 -9.1687E-02
-6.7746E-02 -4.6756E-02 -4.1423E-02 -3.2642E-02 -1.0656E-02 -9.8729E-03
-1.9870E-03 1.3165E-03 3.1573E-03 5.7567E-03 8.7347E-03 1.1175E-02
2.5077E-02 2.5505E-02 3.9999E-02 4.0987E-02 4.8598E-02 5.1844E-02
6.6949E-02 6.9942E-02 7.8523E-02 8.6025E-02 1.5252E-01 1.6410E-01
1.7537E-01 1.8954E-01 2.2575E-01 2.4700E-01 3.1387E-01 3.3775E-01
3.5500E-01 3.6898E-01 3.8314E-01 4.2293E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 5.98E-05 8.12E-05 1.80E-04 2.45E-04 2.27E-04 2.57E-04 3.04E-04
4.09E-04
res: 6.49E-04 4.97E-04 5.33E-04 4.59E-04 4.80E-04 4.08E-04 4.99E-04
5.45E-04
res: 4.37E-04 5.18E-04 5.63E-04 3.26E-04 1.39E-04 1.67E-04 1.55E-04
3.52E-04
res: 3.96E-04 3.21E-04 4.53E-04 4.28E-04 2.91E-04 4.10E-04 6.29E-04
4.86E-04
res: 6.69E-04 6.27E-04 6.48E-04 5.83E-04 4.09E-04 3.62E-04 2.74E-04
2.02E-04
ene: -2.66E-01 -2.12E-01 -1.74E-01 -1.46E-01 -8.89E-02 -8.46E-02 -8.10E-02
-5.26E-02
ene: -4.33E-02 -3.29E-02 -2.50E-02 -1.33E-02 1.70E-04 2.82E-03 1.24E-02
1.39E-02
ene: 2.37E-02 2.68E-02 3.15E-02 3.46E-02 4.34E-02 4.54E-02 5.00E-02
5.24E-02
ene: 5.63E-02 5.77E-02 7.96E-02 8.23E-02 9.82E-02 1.10E-01 1.77E-01
2.02E-01
ene: 2.06E-01 2.19E-01 2.35E-01 2.50E-01 2.62E-01 2.94E-01 4.20E-01
4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7068
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6577E-01 -2.1196E-01 -1.7366E-01 -1.4563E-01 -8.8913E-02 -8.4624E-02
-8.1048E-02 -5.2578E-02 -4.3337E-02 -3.2877E-02 -2.4973E-02 -1.3295E-02
1.7035E-04 2.8183E-03 1.2353E-02 1.3868E-02 2.3698E-02 2.6842E-02
3.1470E-02 3.4570E-02 4.3374E-02 4.5397E-02 4.9977E-02 5.2354E-02
5.6283E-02 5.7688E-02 7.9599E-02 8.2310E-02 9.8156E-02 1.1049E-01
1.7713E-01 2.0188E-01 2.0570E-01 2.1874E-01 2.3489E-01 2.4970E-01
2.6209E-01 2.9357E-01 4.1981E-01 4.6411E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 6.43E-05 8.51E-05 1.59E-04 2.24E-04 1.94E-04 2.96E-04 2.68E-04
5.33E-04
res: 3.46E-04 5.97E-04 4.27E-04 4.38E-04 4.93E-04 4.27E-04 5.45E-04
4.75E-04
res: 3.68E-04 4.03E-04 4.85E-04 3.13E-04 1.46E-04 1.92E-04 3.37E-04
3.12E-04
res: 3.13E-04 3.96E-04 3.97E-04 3.51E-04 4.20E-04 5.12E-04 6.05E-04
6.65E-04
res: 4.60E-04 4.74E-04 6.70E-04 5.76E-04 3.70E-04 3.23E-04 2.60E-04
1.95E-04
ene: -2.60E-01 -2.07E-01 -1.82E-01 -1.52E-01 -9.35E-02 -8.11E-02 -7.57E-02
-6.06E-02
ene: -3.47E-02 -3.33E-02 -2.27E-02 -1.52E-02 -2.78E-03 9.29E-04 5.62E-03
7.98E-03
ene: 2.23E-02 2.53E-02 2.98E-02 3.70E-02 4.39E-02 4.78E-02 5.03E-02
5.29E-02
ene: 5.51E-02 6.03E-02 6.88E-02 7.61E-02 1.12E-01 1.26E-01 1.64E-01
1.87E-01
ene: 2.11E-01 2.20E-01 2.45E-01 2.82E-01 2.87E-01 3.35E-01 4.23E-01
4.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7080
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6030E-01 -2.0741E-01 -1.8188E-01 -1.5204E-01 -9.3549E-02 -8.1109E-02
-7.5675E-02 -6.0645E-02 -3.4657E-02 -3.3299E-02 -2.2651E-02 -1.5188E-02
-2.7799E-03 9.2887E-04 5.6205E-03 7.9782E-03 2.2327E-02 2.5310E-02
2.9827E-02 3.6995E-02 4.3903E-02 4.7792E-02 5.0329E-02 5.2923E-02
5.5096E-02 6.0261E-02 6.8816E-02 7.6146E-02 1.1201E-01 1.2638E-01
1.6446E-01 1.8668E-01 2.1076E-01 2.2008E-01 2.4499E-01 2.8208E-01
2.8738E-01 3.3461E-01 4.2267E-01 4.3750E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 6.96E-05 9.81E-05 1.23E-04 1.94E-04 1.89E-04 3.50E-04 3.07E-04
4.56E-04
res: 3.40E-04 3.84E-04 3.88E-04 4.32E-04 5.19E-04 3.83E-04 4.34E-04
5.20E-04
res: 3.92E-04 3.29E-04 4.48E-04 2.90E-04 1.69E-04 2.28E-04 2.89E-04
2.42E-04
res: 3.69E-04 3.08E-04 3.47E-04 3.09E-04 5.50E-04 5.43E-04 5.65E-04
6.62E-04
res: 4.56E-04 4.01E-04 6.26E-04 5.13E-04 3.01E-04 2.66E-04 1.95E-04
2.28E-04
ene: -2.50E-01 -1.99E-01 -1.97E-01 -1.62E-01 -9.49E-02 -7.94E-02 -7.02E-02
-6.56E-02
ene: -3.50E-02 -2.49E-02 -2.09E-02 -1.72E-02 -6.23E-03 -2.60E-03 6.07E-04
3.88E-03
ene: 1.81E-02 2.08E-02 2.49E-02 3.44E-02 4.44E-02 4.78E-02 4.98E-02
5.40E-02
ene: 5.75E-02 6.20E-02 6.54E-02 7.08E-02 1.30E-01 1.38E-01 1.53E-01
1.72E-01
ene: 2.16E-01 2.43E-01 2.76E-01 3.19E-01 3.31E-01 3.79E-01 3.84E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7092
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4968E-01 -1.9884E-01 -1.9749E-01 -1.6185E-01 -9.4862E-02 -7.9450E-02
-7.0228E-02 -6.5609E-02 -3.5048E-02 -2.4909E-02 -2.0906E-02 -1.7194E-02
-6.2312E-03 -2.6015E-03 6.0728E-04 3.8794E-03 1.8092E-02 2.0836E-02
2.4909E-02 3.4376E-02 4.4361E-02 4.7829E-02 4.9798E-02 5.4022E-02
5.7511E-02 6.1988E-02 6.5428E-02 7.0761E-02 1.3033E-01 1.3769E-01
1.5335E-01 1.7152E-01 2.1574E-01 2.4306E-01 2.7622E-01 3.1947E-01
3.3126E-01 3.7934E-01 3.8429E-01 4.1705E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 8.00E-05 9.77E-05 1.24E-04 1.55E-04 2.41E-04 3.28E-04 3.77E-04
4.41E-04
res: 1.45E-04 2.46E-04 3.28E-04 3.99E-04 4.35E-04 3.89E-04 3.98E-04
4.64E-04
res: 3.76E-04 3.13E-04 3.72E-04 2.98E-04 2.02E-04 2.41E-04 2.63E-04
2.39E-04
res: 3.47E-04 2.95E-04 3.27E-04 3.01E-04 5.63E-04 5.42E-04 5.68E-04
6.24E-04
res: 4.59E-04 5.11E-04 3.97E-04 4.46E-04 2.33E-04 2.10E-04 1.73E-04
2.06E-04
ene: -2.35E-01 -2.16E-01 -1.87E-01 -1.74E-01 -9.13E-02 -8.46E-02 -6.68E-02
-6.50E-02
ene: -3.30E-02 -2.75E-02 -1.67E-02 -1.60E-02 -5.93E-03 -4.28E-03 -3.56E-03
1.01E-03
ene: 1.55E-02 1.67E-02 2.22E-02 2.64E-02 4.53E-02 4.65E-02 5.18E-02
5.38E-02
ene: 5.98E-02 6.14E-02 6.71E-02 6.83E-02 1.41E-01 1.43E-01 1.49E-01
1.58E-01
ene: 2.43E-01 2.80E-01 2.87E-01 3.28E-01 3.56E-01 3.80E-01 3.98E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7104
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3463E-01 -2.1646E-01 -1.8712E-01 -1.7408E-01 -9.1293E-02 -8.4586E-02
-6.6802E-02 -6.5036E-02 -3.2981E-02 -2.7524E-02 -1.6672E-02 -1.6046E-02
-5.9317E-03 -4.2753E-03 -3.5579E-03 1.0060E-03 1.5464E-02 1.6671E-02
2.2203E-02 2.6388E-02 4.5319E-02 4.6463E-02 5.1835E-02 5.3830E-02
5.9797E-02 6.1447E-02 6.7083E-02 6.8320E-02 1.4112E-01 1.4267E-01
1.4914E-01 1.5846E-01 2.4262E-01 2.8019E-01 2.8662E-01 3.2846E-01
3.5625E-01 3.7991E-01 3.9782E-01 4.0629E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 3.39E-05 4.45E-05 1.09E-04 1.37E-04 3.19E-04 2.03E-04 2.38E-04
4.62E-04
res: 3.78E-04 4.21E-04 4.31E-04 3.66E-04 3.99E-04 3.18E-04 8.51E-05
3.48E-04
res: 3.27E-04 3.70E-04 5.16E-04 2.96E-04 2.14E-04 2.27E-04 3.91E-05
2.18E-04
res: 4.72E-04 4.74E-04 3.44E-04 3.15E-04 4.71E-04 6.16E-04 8.17E-04
3.65E-04
res: 2.76E-04 5.90E-04 3.42E-04 3.12E-04 1.29E-04 1.87E-04 2.73E-04
2.86E-04
ene: -3.50E-01 -2.58E-01 -1.73E-01 -1.50E-01 -1.13E-01 -7.56E-02 -5.24E-02
-2.85E-02
ene: -2.41E-02 -2.28E-02 -1.70E-02 -9.25E-03 -5.15E-03 1.36E-03 1.04E-02
1.39E-02
ene: 2.13E-02 2.67E-02 2.95E-02 3.22E-02 3.98E-02 4.30E-02 4.48E-02
5.23E-02
ene: 6.64E-02 7.77E-02 8.82E-02 9.87E-02 1.52E-01 1.95E-01 2.05E-01
2.58E-01
ene: 2.83E-01 2.90E-01 3.09E-01 3.18E-01 3.66E-01 3.79E-01 3.89E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7116
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4984E-01 -2.5802E-01 -1.7292E-01 -1.5018E-01 -1.1252E-01 -7.5583E-02
-5.2415E-02 -2.8511E-02 -2.4114E-02 -2.2813E-02 -1.6994E-02 -9.2526E-03
-5.1546E-03 1.3641E-03 1.0409E-02 1.3912E-02 2.1321E-02 2.6692E-02
2.9547E-02 3.2192E-02 3.9754E-02 4.3043E-02 4.4819E-02 5.2271E-02
6.6372E-02 7.7697E-02 8.8164E-02 9.8720E-02 1.5181E-01 1.9541E-01
2.0491E-01 2.5827E-01 2.8289E-01 2.8981E-01 3.0882E-01 3.1802E-01
3.6578E-01 3.7903E-01 3.8907E-01 4.0199E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 3.73E-05 4.52E-05 5.45E-05 2.26E-04 2.07E-04 2.20E-04 4.22E-04
5.01E-04
res: 3.75E-04 3.07E-04 4.28E-04 3.24E-04 4.26E-04 3.84E-04 9.19E-05
3.91E-04
res: 2.77E-04 4.01E-04 3.32E-04 5.03E-04 2.09E-04 2.85E-04 1.92E-04
2.65E-04
res: 4.07E-04 2.40E-04 4.54E-04 3.57E-04 5.93E-04 5.80E-04 7.71E-04
2.59E-04
res: 2.71E-04 6.52E-04 3.40E-04 3.30E-04 2.18E-04 1.85E-04 3.15E-04
2.86E-04
ene: -3.44E-01 -2.60E-01 -1.96E-01 -1.51E-01 -1.06E-01 -6.61E-02 -5.49E-02
-2.75E-02
ene: -2.34E-02 -1.75E-02 -1.34E-02 -8.11E-03 -5.41E-03 8.92E-04 1.03E-02
1.49E-02
ene: 2.04E-02 2.62E-02 2.86E-02 3.28E-02 3.81E-02 4.35E-02 4.58E-02
5.07E-02
ene: 6.38E-02 7.36E-02 9.47E-02 1.08E-01 1.56E-01 2.03E-01 2.23E-01
2.51E-01
ene: 2.80E-01 2.86E-01 3.04E-01 3.13E-01 3.47E-01 3.67E-01 3.80E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7128
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4361E-01 -2.6032E-01 -1.9606E-01 -1.5096E-01 -1.0635E-01 -6.6086E-02
-5.4921E-02 -2.7511E-02 -2.3446E-02 -1.7466E-02 -1.3410E-02 -8.1089E-03
-5.4064E-03 8.9199E-04 1.0344E-02 1.4860E-02 2.0415E-02 2.6189E-02
2.8575E-02 3.2846E-02 3.8135E-02 4.3464E-02 4.5800E-02 5.0689E-02
6.3833E-02 7.3609E-02 9.4701E-02 1.0848E-01 1.5614E-01 2.0322E-01
2.2278E-01 2.5121E-01 2.7975E-01 2.8559E-01 3.0365E-01 3.1301E-01
3.4651E-01 3.6672E-01 3.7952E-01 4.0407E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 3.72E-05 4.06E-05 5.48E-05 1.79E-04 1.83E-04 4.25E-04 3.84E-04
3.76E-04
res: 3.86E-04 4.41E-04 4.09E-04 3.68E-04 3.28E-04 4.99E-04 4.48E-04
1.81E-04
res: 3.45E-04 3.37E-04 2.93E-04 4.10E-04 2.81E-04 3.41E-04 2.15E-04
2.81E-04
res: 2.54E-04 1.30E-04 4.14E-04 5.00E-04 6.35E-04 6.16E-04 4.34E-04
4.56E-04
res: 3.23E-04 3.30E-04 6.66E-04 3.43E-04 2.89E-04 3.36E-04 3.13E-04
2.46E-04
ene: -3.31E-01 -2.72E-01 -2.06E-01 -1.65E-01 -1.02E-01 -6.69E-02 -4.37E-02
-2.48E-02
ene: -2.05E-02 -1.36E-02 -1.16E-02 -7.69E-03 -4.45E-03 5.19E-03 9.00E-03
1.50E-02
ene: 2.05E-02 2.59E-02 2.62E-02 3.42E-02 3.50E-02 4.42E-02 4.57E-02
4.97E-02
ene: 6.11E-02 6.42E-02 1.13E-01 1.26E-01 1.75E-01 1.93E-01 2.44E-01
2.49E-01
ene: 2.74E-01 2.86E-01 2.92E-01 3.00E-01 3.28E-01 3.50E-01 3.72E-01
3.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7140
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3141E-01 -2.7201E-01 -2.0589E-01 -1.6515E-01 -1.0226E-01 -6.6908E-02
-4.3743E-02 -2.4765E-02 -2.0473E-02 -1.3581E-02 -1.1592E-02 -7.6929E-03
-4.4465E-03 5.1855E-03 9.0009E-03 1.5021E-02 2.0462E-02 2.5940E-02
2.6189E-02 3.4212E-02 3.4958E-02 4.4216E-02 4.5684E-02 4.9746E-02
6.1056E-02 6.4222E-02 1.1289E-01 1.2559E-01 1.7471E-01 1.9258E-01
2.4419E-01 2.4872E-01 2.7424E-01 2.8635E-01 2.9241E-01 3.0022E-01
3.2761E-01 3.4998E-01 3.7153E-01 3.9137E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 3.45E-05 3.49E-05 7.86E-05 1.18E-04 2.51E-04 3.42E-04 4.58E-04
3.60E-04
res: 3.64E-04 4.30E-04 4.36E-04 3.70E-04 3.13E-04 4.44E-04 5.23E-04
4.18E-04
res: 2.53E-04 2.87E-04 3.11E-04 3.73E-04 3.27E-04 3.38E-04 2.20E-04
2.51E-04
res: 1.58E-04 1.20E-04 3.82E-04 6.66E-04 3.86E-04 7.54E-04 4.56E-04
4.09E-04
res: 4.49E-04 4.03E-04 3.20E-04 5.37E-04 3.86E-04 3.76E-04 3.15E-04
2.10E-04
ene: -3.14E-01 -2.93E-01 -1.99E-01 -1.83E-01 -9.33E-02 -8.08E-02 -2.66E-02
-2.14E-02
ene: -1.89E-02 -1.78E-02 -1.14E-02 -8.85E-03 1.19E-03 6.13E-03 1.05E-02
1.31E-02
ene: 2.23E-02 2.46E-02 2.72E-02 3.06E-02 3.65E-02 4.03E-02 4.71E-02
4.93E-02
ene: 5.84E-02 5.91E-02 1.45E-01 1.47E-01 1.70E-01 1.79E-01 2.42E-01
2.51E-01
ene: 2.74E-01 2.79E-01 2.92E-01 2.96E-01 3.24E-01 3.40E-01 3.67E-01
3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7152
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1392E-01 -2.9271E-01 -1.9902E-01 -1.8347E-01 -9.3284E-02 -8.0759E-02
-2.6594E-02 -2.1435E-02 -1.8907E-02 -1.7777E-02 -1.1350E-02 -8.8539E-03
1.1888E-03 6.1280E-03 1.0506E-02 1.3098E-02 2.2293E-02 2.4583E-02
2.7153E-02 3.0646E-02 3.6534E-02 4.0313E-02 4.7144E-02 4.9341E-02
5.8398E-02 5.9099E-02 1.4461E-01 1.4695E-01 1.7004E-01 1.7897E-01
2.4212E-01 2.5137E-01 2.7396E-01 2.7860E-01 2.9239E-01 2.9577E-01
3.2394E-01 3.3971E-01 3.6690E-01 3.9423E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 4.12E-05 5.45E-05 1.23E-04 1.85E-04 3.08E-04 2.34E-04 2.22E-04
3.77E-04
res: 4.73E-04 4.49E-04 4.94E-04 3.70E-04 4.26E-04 3.71E-04 3.09E-04
3.52E-04
res: 2.65E-04 3.36E-04 5.40E-04 2.34E-04 2.77E-04 1.84E-04 1.00E-04
1.78E-04
res: 4.34E-04 4.76E-04 3.86E-04 2.94E-04 4.49E-04 6.59E-04 5.51E-04
7.90E-04
res: 4.66E-04 5.46E-04 2.29E-04 3.67E-04 3.24E-04 4.20E-04 1.66E-04
2.09E-04
ene: -3.34E-01 -2.45E-01 -1.62E-01 -1.44E-01 -1.08E-01 -6.59E-02 -5.77E-02
-4.27E-02
ene: -3.67E-02 -3.05E-02 -1.93E-02 -9.60E-03 -1.08E-03 3.53E-03 6.84E-03
1.02E-02
ene: 1.90E-02 1.96E-02 2.29E-02 3.26E-02 4.01E-02 4.42E-02 4.74E-02
5.07E-02
ene: 7.37E-02 7.61E-02 8.23E-02 9.27E-02 1.44E-01 1.63E-01 1.99E-01
2.10E-01
ene: 2.45E-01 2.80E-01 2.98E-01 3.15E-01 3.54E-01 3.65E-01 3.84E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7164
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3447E-01 -2.4502E-01 -1.6187E-01 -1.4433E-01 -1.0792E-01 -6.5904E-02
-5.7742E-02 -4.2662E-02 -3.6713E-02 -3.0546E-02 -1.9295E-02 -9.5951E-03
-1.0807E-03 3.5264E-03 6.8377E-03 1.0238E-02 1.8986E-02 1.9636E-02
2.2938E-02 3.2630E-02 4.0052E-02 4.4237E-02 4.7398E-02 5.0667E-02
7.3716E-02 7.6100E-02 8.2290E-02 9.2668E-02 1.4413E-01 1.6297E-01
1.9943E-01 2.1006E-01 2.4478E-01 2.8026E-01 2.9821E-01 3.1483E-01
3.5386E-01 3.6493E-01 3.8416E-01 4.1935E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 4.37E-05 5.49E-05 6.69E-05 2.51E-04 2.44E-04 2.53E-04 3.10E-04
4.43E-04
res: 4.80E-04 4.27E-04 4.45E-04 3.94E-04 4.51E-04 4.13E-04 2.62E-04
3.50E-04
res: 2.15E-04 3.66E-04 5.45E-04 2.06E-04 2.67E-04 2.30E-04 2.31E-04
1.91E-04
res: 4.78E-04 4.22E-04 3.45E-04 3.43E-04 4.67E-04 6.09E-04 5.99E-04
5.60E-04
res: 6.39E-04 4.64E-04 4.59E-04 3.00E-04 3.44E-04 3.14E-04 1.81E-04
2.81E-04
ene: -3.28E-01 -2.47E-01 -1.84E-01 -1.45E-01 -9.68E-02 -6.73E-02 -5.89E-02
-4.60E-02
ene: -2.84E-02 -2.37E-02 -1.55E-02 -8.62E-03 -3.07E-03 2.71E-04 4.86E-03
1.10E-02
ene: 1.83E-02 2.03E-02 2.66E-02 3.22E-02 4.00E-02 4.24E-02 4.63E-02
5.10E-02
ene: 6.80E-02 8.09E-02 8.38E-02 9.80E-02 1.51E-01 1.58E-01 1.91E-01
2.31E-01
ene: 2.46E-01 2.69E-01 3.14E-01 3.33E-01 3.39E-01 3.70E-01 3.89E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7176
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2837E-01 -2.4747E-01 -1.8362E-01 -1.4536E-01 -9.6850E-02 -6.7282E-02
-5.8873E-02 -4.6024E-02 -2.8410E-02 -2.3671E-02 -1.5518E-02 -8.6205E-03
-3.0728E-03 2.7061E-04 4.8593E-03 1.1044E-02 1.8318E-02 2.0338E-02
2.6612E-02 3.2160E-02 3.9976E-02 4.2359E-02 4.6339E-02 5.1014E-02
6.7984E-02 8.0932E-02 8.3763E-02 9.8047E-02 1.5131E-01 1.5768E-01
1.9056E-01 2.3061E-01 2.4645E-01 2.6931E-01 3.1399E-01 3.3349E-01
3.3927E-01 3.6958E-01 3.8916E-01 3.9818E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 4.52E-05 5.26E-05 6.56E-05 2.04E-04 2.11E-04 3.53E-04 3.86E-04
4.03E-04
res: 4.22E-04 5.00E-04 3.90E-04 3.59E-04 4.51E-04 4.32E-04 4.00E-04
3.40E-04
res: 2.30E-04 4.39E-04 3.83E-04 2.00E-04 3.30E-04 2.63E-04 3.14E-04
2.17E-04
res: 4.35E-04 2.13E-04 4.28E-04 5.14E-04 4.83E-04 5.48E-04 7.08E-04
4.97E-04
res: 5.68E-04 5.45E-04 3.46E-04 5.10E-04 3.23E-04 2.28E-04 2.45E-04
1.66E-04
ene: -3.16E-01 -2.59E-01 -1.93E-01 -1.57E-01 -9.25E-02 -6.98E-02 -5.17E-02
-4.36E-02
ene: -2.65E-02 -1.92E-02 -1.11E-02 -7.35E-03 -6.07E-03 -4.01E-04 7.91E-03
1.09E-02
ene: 1.72E-02 2.18E-02 2.69E-02 3.18E-02 3.62E-02 4.05E-02 4.69E-02
5.22E-02
ene: 6.37E-02 7.38E-02 9.36E-02 1.18E-01 1.37E-01 1.78E-01 1.93E-01
2.20E-01
ene: 2.59E-01 2.80E-01 3.05E-01 3.24E-01 3.48E-01 3.74E-01 3.78E-01
3.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7188
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1644E-01 -2.5886E-01 -1.9305E-01 -1.5702E-01 -9.2533E-02 -6.9756E-02
-5.1713E-02 -4.3616E-02 -2.6482E-02 -1.9155E-02 -1.1083E-02 -7.3484E-03
-6.0713E-03 -4.0109E-04 7.9053E-03 1.0930E-02 1.7177E-02 2.1753E-02
2.6935E-02 3.1804E-02 3.6236E-02 4.0486E-02 4.6919E-02 5.2231E-02
6.3747E-02 7.3765E-02 9.3586E-02 1.1843E-01 1.3704E-01 1.7806E-01
1.9348E-01 2.1994E-01 2.5898E-01 2.7982E-01 3.0511E-01 3.2436E-01
3.4793E-01 3.7390E-01 3.7824E-01 3.9349E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 4.61E-05 4.49E-05 9.06E-05 1.40E-04 2.68E-04 3.53E-04 3.04E-04
4.25E-04
res: 4.30E-04 4.54E-04 4.52E-04 4.28E-04 3.82E-04 3.95E-04 3.51E-04
4.31E-04
res: 2.70E-04 3.99E-04 3.36E-04 2.55E-04 3.33E-04 3.06E-04 3.20E-04
2.82E-04
res: 3.12E-04 1.99E-04 4.38E-04 4.38E-04 6.36E-04 6.05E-04 5.65E-04
5.88E-04
res: 5.69E-04 6.14E-04 3.23E-04 3.05E-04 4.12E-04 3.74E-04 3.08E-04
3.35E-04
ene: -2.99E-01 -2.79E-01 -1.87E-01 -1.73E-01 -8.68E-02 -7.83E-02 -4.20E-02
-3.77E-02
ene: -2.87E-02 -2.41E-02 -9.34E-03 -8.74E-03 -2.18E-03 1.43E-03 1.11E-02
1.24E-02
ene: 1.70E-02 2.08E-02 2.58E-02 2.92E-02 3.56E-02 3.69E-02 4.95E-02
5.17E-02
ene: 6.35E-02 6.73E-02 1.06E-01 1.21E-01 1.52E-01 1.81E-01 2.00E-01
2.12E-01
ene: 2.59E-01 2.75E-01 2.99E-01 3.28E-01 3.46E-01 3.57E-01 3.96E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7200
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9939E-01 -2.7881E-01 -1.8697E-01 -1.7295E-01 -8.6766E-02 -7.8288E-02
-4.1968E-02 -3.7690E-02 -2.8683E-02 -2.4140E-02 -9.3356E-03 -8.7403E-03
-2.1811E-03 1.4294E-03 1.1145E-02 1.2392E-02 1.7034E-02 2.0755E-02
2.5843E-02 2.9154E-02 3.5590E-02 3.6930E-02 4.9485E-02 5.1741E-02
6.3509E-02 6.7305E-02 1.0620E-01 1.2100E-01 1.5159E-01 1.8145E-01
1.9984E-01 2.1211E-01 2.5869E-01 2.7514E-01 2.9914E-01 3.2763E-01
3.4650E-01 3.5696E-01 3.9610E-01 4.0055E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 4.92E-05 8.03E-05 1.74E-04 1.72E-04 1.95E-04 3.82E-04 3.26E-04
4.75E-04
res: 3.23E-04 4.64E-04 4.61E-04 4.42E-04 5.44E-04 4.55E-04 4.77E-04
4.44E-04
res: 3.91E-04 3.61E-04 4.31E-04 2.30E-04 2.10E-04 1.66E-04 2.48E-04
2.62E-04
res: 4.77E-04 4.31E-04 4.25E-04 3.56E-04 2.98E-04 6.53E-04 5.79E-04
5.14E-04
res: 7.46E-04 4.64E-04 4.91E-04 4.57E-04 4.33E-04 4.55E-04 3.31E-04
2.40E-04
ene: -3.04E-01 -2.20E-01 -1.58E-01 -1.44E-01 -1.05E-01 -8.21E-02 -6.94E-02
-5.47E-02
ene: -3.22E-02 -3.06E-02 -1.74E-02 -7.63E-03 -7.88E-04 -5.76E-04 7.85E-03
1.09E-02
ene: 1.43E-02 1.94E-02 2.17E-02 3.67E-02 3.80E-02 4.34E-02 4.82E-02
5.11E-02
ene: 6.62E-02 7.14E-02 8.38E-02 9.54E-02 1.12E-01 1.35E-01 1.89E-01
1.97E-01
ene: 2.21E-01 2.33E-01 2.56E-01 2.73E-01 3.30E-01 3.41E-01 3.80E-01
4.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7212
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0439E-01 -2.1997E-01 -1.5762E-01 -1.4425E-01 -1.0493E-01 -8.2093E-02
-6.9397E-02 -5.4668E-02 -3.2174E-02 -3.0590E-02 -1.7375E-02 -7.6305E-03
-7.8766E-04 -5.7585E-04 7.8489E-03 1.0860E-02 1.4275E-02 1.9447E-02
2.1716E-02 3.6683E-02 3.7994E-02 4.3433E-02 4.8222E-02 5.1144E-02
6.6196E-02 7.1448E-02 8.3830E-02 9.5445E-02 1.1192E-01 1.3548E-01
1.8943E-01 1.9741E-01 2.2093E-01 2.3254E-01 2.5591E-01 2.7264E-01
3.2999E-01 3.4058E-01 3.7972E-01 4.4112E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 5.22E-05 8.18E-05 1.15E-04 1.94E-04 2.21E-04 3.57E-04 3.18E-04
4.03E-04
res: 3.73E-04 5.41E-04 4.40E-04 4.35E-04 5.33E-04 5.49E-04 3.67E-04
4.06E-04
res: 3.57E-04 3.07E-04 4.02E-04 1.63E-04 2.78E-04 2.41E-04 2.89E-04
2.98E-04
res: 4.02E-04 3.67E-04 3.59E-04 4.01E-04 3.83E-04 6.36E-04 6.27E-04
6.01E-04
res: 6.15E-04 4.76E-04 5.06E-04 3.41E-04 5.11E-04 4.03E-04 3.05E-04
3.21E-04
ene: -2.99E-01 -2.23E-01 -1.65E-01 -1.52E-01 -9.87E-02 -8.20E-02 -7.06E-02
-5.87E-02
ene: -3.01E-02 -2.41E-02 -1.57E-02 -5.82E-03 -3.48E-03 -5.65E-04 3.29E-03
1.08E-02
ene: 1.35E-02 1.92E-02 2.37E-02 3.58E-02 4.01E-02 4.19E-02 4.54E-02
5.14E-02
ene: 6.48E-02 7.24E-02 7.84E-02 1.02E-01 1.12E-01 1.47E-01 1.79E-01
1.95E-01
ene: 2.16E-01 2.54E-01 2.83E-01 2.98E-01 3.08E-01 3.51E-01 3.93E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7224
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9856E-01 -2.2270E-01 -1.6464E-01 -1.5238E-01 -9.8683E-02 -8.2012E-02
-7.0645E-02 -5.8703E-02 -3.0063E-02 -2.4118E-02 -1.5653E-02 -5.8195E-03
-3.4820E-03 -5.6524E-04 3.2880E-03 1.0786E-02 1.3485E-02 1.9155E-02
2.3676E-02 3.5782E-02 4.0059E-02 4.1859E-02 4.5415E-02 5.1393E-02
6.4757E-02 7.2439E-02 7.8446E-02 1.0242E-01 1.1167E-01 1.4727E-01
1.7856E-01 1.9537E-01 2.1583E-01 2.5395E-01 2.8285E-01 2.9806E-01
3.0829E-01 3.5054E-01 3.9254E-01 4.2562E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 5.54E-05 7.69E-05 9.97E-05 2.08E-04 1.88E-04 3.16E-04 2.74E-04
4.14E-04
res: 4.82E-04 4.56E-04 4.44E-04 3.96E-04 5.27E-04 4.56E-04 4.00E-04
4.65E-04
res: 3.41E-04 3.82E-04 2.77E-04 1.84E-04 3.56E-04 3.54E-04 2.86E-04
2.86E-04
res: 3.79E-04 2.92E-04 4.15E-04 4.49E-04 5.40E-04 5.86E-04 5.99E-04
6.70E-04
res: 6.37E-04 5.17E-04 4.21E-04 3.15E-04 5.39E-04 2.05E-04 2.84E-04
2.82E-04
ene: -2.87E-01 -2.33E-01 -1.72E-01 -1.54E-01 -1.02E-01 -8.71E-02 -6.28E-02
-5.60E-02
ene: -3.50E-02 -2.04E-02 -1.10E-02 -7.23E-03 -5.86E-03 -3.96E-03 6.61E-03
8.80E-03
ene: 1.29E-02 1.85E-02 2.34E-02 3.21E-02 3.99E-02 4.12E-02 4.61E-02
5.13E-02
ene: 6.18E-02 7.07E-02 8.16E-02 1.01E-01 1.26E-01 1.49E-01 1.79E-01
2.03E-01
ene: 2.20E-01 2.68E-01 2.91E-01 3.22E-01 3.32E-01 3.61E-01 3.78E-01
3.81E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7236
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8721E-01 -2.3348E-01 -1.7175E-01 -1.5447E-01 -1.0167E-01 -8.7059E-02
-6.2790E-02 -5.5991E-02 -3.4979E-02 -2.0433E-02 -1.1009E-02 -7.2332E-03
-5.8614E-03 -3.9554E-03 6.6054E-03 8.8004E-03 1.2897E-02 1.8476E-02
2.3428E-02 3.2074E-02 3.9857E-02 4.1196E-02 4.6065E-02 5.1349E-02
6.1762E-02 7.0731E-02 8.1607E-02 1.0072E-01 1.2631E-01 1.4902E-01
1.7863E-01 2.0320E-01 2.2035E-01 2.6815E-01 2.9114E-01 3.2225E-01
3.3220E-01 3.6133E-01 3.7778E-01 3.8140E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 5.92E-05 6.47E-05 1.31E-04 1.82E-04 1.84E-04 2.44E-04 3.14E-04
4.29E-04
res: 4.54E-04 4.05E-04 4.61E-04 4.85E-04 5.01E-04 4.50E-04 3.77E-04
5.13E-04
res: 3.26E-04 2.97E-04 2.20E-04 2.34E-04 4.04E-04 3.85E-04 3.11E-04
3.43E-04
res: 3.30E-04 3.08E-04 4.33E-04 4.54E-04 5.88E-04 5.78E-04 6.06E-04
6.34E-04
res: 6.31E-04 5.95E-04 3.38E-04 3.04E-04 3.64E-04 4.76E-04 2.33E-04
3.73E-04
ene: -2.71E-01 -2.52E-01 -1.68E-01 -1.60E-01 -1.02E-01 -9.56E-02 -5.25E-02
-4.62E-02
ene: -4.31E-02 -3.17E-02 -8.89E-03 -8.48E-03 -2.99E-03 1.55E-03 4.68E-03
1.02E-02
ene: 1.33E-02 1.38E-02 2.38E-02 2.70E-02 3.97E-02 4.04E-02 4.92E-02
5.11E-02
ene: 6.27E-02 6.66E-02 8.70E-02 9.33E-02 1.42E-01 1.47E-01 1.89E-01
2.15E-01
ene: 2.27E-01 2.53E-01 2.99E-01 3.30E-01 3.48E-01 3.58E-01 3.97E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7248
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7110E-01 -2.5187E-01 -1.6816E-01 -1.6021E-01 -1.0161E-01 -9.5579E-02
-5.2520E-02 -4.6187E-02 -4.3147E-02 -3.1690E-02 -8.8871E-03 -8.4848E-03
-2.9927E-03 1.5479E-03 4.6777E-03 1.0176E-02 1.3287E-02 1.3849E-02
2.3761E-02 2.7020E-02 3.9690E-02 4.0449E-02 4.9189E-02 5.1135E-02
6.2716E-02 6.6583E-02 8.7001E-02 9.3322E-02 1.4239E-01 1.4731E-01
1.8932E-01 2.1475E-01 2.2656E-01 2.5276E-01 2.9935E-01 3.2957E-01
3.4841E-01 3.5767E-01 3.9681E-01 4.0867E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 6.07E-05 7.95E-05 1.51E-04 2.22E-04 2.34E-04 3.33E-04 3.13E-04
5.11E-04
res: 5.16E-04 5.82E-04 4.34E-04 5.45E-04 2.74E-04 5.00E-04 4.88E-04
4.36E-04
res: 4.13E-04 5.59E-04 4.67E-04 3.14E-04 1.87E-04 2.03E-04 2.73E-04
2.10E-04
res: 4.15E-04 3.13E-04 3.76E-04 3.84E-04 3.59E-04 5.05E-04 5.69E-04
5.66E-04
res: 5.73E-04 6.23E-04 5.76E-04 5.82E-04 4.35E-04 4.10E-04 3.79E-04
2.82E-04
ene: -2.61E-01 -2.08E-01 -1.85E-01 -1.51E-01 -9.48E-02 -8.99E-02 -7.20E-02
-4.64E-02
ene: -3.83E-02 -3.48E-02 -1.94E-02 -1.27E-02 1.12E-03 4.12E-03 1.15E-02
1.33E-02
ene: 1.89E-02 2.60E-02 3.00E-02 3.73E-02 4.33E-02 4.37E-02 5.00E-02
5.38E-02
ene: 5.48E-02 5.91E-02 7.36E-02 7.54E-02 1.03E-01 1.17E-01 1.86E-01
1.87E-01
ene: 1.99E-01 2.15E-01 2.46E-01 2.72E-01 2.86E-01 3.23E-01 3.66E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7260
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6107E-01 -2.0789E-01 -1.8534E-01 -1.5148E-01 -9.4758E-02 -8.9944E-02
-7.1977E-02 -4.6352E-02 -3.8254E-02 -3.4801E-02 -1.9399E-02 -1.2655E-02
1.1187E-03 4.1207E-03 1.1476E-02 1.3301E-02 1.8922E-02 2.5981E-02
2.9965E-02 3.7267E-02 4.3323E-02 4.3734E-02 5.0014E-02 5.3824E-02
5.4830E-02 5.9096E-02 7.3622E-02 7.5398E-02 1.0295E-01 1.1686E-01
1.8617E-01 1.8726E-01 1.9936E-01 2.1503E-01 2.4609E-01 2.7166E-01
2.8642E-01 3.2310E-01 3.6551E-01 4.1041E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 6.25E-05 8.23E-05 1.49E-04 2.05E-04 1.79E-04 3.05E-04 3.63E-04
4.56E-04
res: 4.43E-04 5.18E-04 5.13E-04 5.09E-04 5.18E-04 4.89E-04 5.84E-04
5.26E-04
res: 3.70E-04 4.75E-04 3.28E-04 2.68E-04 2.04E-04 2.21E-04 3.51E-04
2.86E-04
res: 3.49E-04 3.08E-04 3.10E-04 3.25E-04 4.51E-04 5.87E-04 6.13E-04
6.15E-04
res: 5.32E-04 5.79E-04 5.03E-04 5.57E-04 4.34E-04 3.68E-04 3.65E-04
2.77E-04
ene: -2.56E-01 -2.04E-01 -1.89E-01 -1.57E-01 -1.04E-01 -9.10E-02 -6.50E-02
-5.15E-02
ene: -4.38E-02 -3.01E-02 -1.82E-02 -9.77E-03 -1.55E-03 6.41E-04 6.88E-03
9.98E-03
ene: 1.94E-02 2.53E-02 2.98E-02 3.49E-02 4.47E-02 4.63E-02 4.98E-02
5.16E-02
ene: 5.67E-02 5.83E-02 6.76E-02 7.05E-02 1.15E-01 1.34E-01 1.84E-01
1.86E-01
ene: 2.09E-01 2.24E-01 2.49E-01 2.65E-01 3.17E-01 3.63E-01 3.71E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7272
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5573E-01 -2.0359E-01 -1.8856E-01 -1.5686E-01 -1.0442E-01 -9.0963E-02
-6.5002E-02 -5.1524E-02 -4.3776E-02 -3.0137E-02 -1.8183E-02 -9.7749E-03
-1.5539E-03 6.4082E-04 6.8847E-03 9.9787E-03 1.9382E-02 2.5288E-02
2.9752E-02 3.4876E-02 4.4708E-02 4.6286E-02 4.9803E-02 5.1572E-02
5.6741E-02 5.8272E-02 6.7557E-02 7.0546E-02 1.1519E-01 1.3385E-01
1.8392E-01 1.8645E-01 2.0891E-01 2.2387E-01 2.4917E-01 2.6515E-01
3.1651E-01 3.6346E-01 3.7149E-01 4.1170E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 7.09E-05 1.03E-04 1.14E-04 1.83E-04 1.49E-04 2.99E-04 2.87E-04
4.36E-04
res: 3.44E-04 4.80E-04 5.31E-04 5.13E-04 5.44E-04 4.84E-04 4.72E-04
5.07E-04
res: 3.47E-04 3.76E-04 3.41E-04 2.48E-04 2.09E-04 2.41E-04 3.09E-04
2.59E-04
res: 3.37E-04 2.98E-04 3.02E-04 2.95E-04 5.42E-04 6.24E-04 6.36E-04
6.60E-04
res: 5.27E-04 4.28E-04 5.31E-04 4.87E-04 3.70E-04 3.28E-04 3.00E-04
3.37E-04
ene: -2.45E-01 -1.99E-01 -1.95E-01 -1.65E-01 -1.09E-01 -9.15E-02 -7.24E-02
-5.87E-02
ene: -3.96E-02 -2.17E-02 -1.62E-02 -9.26E-03 -5.92E-03 -3.36E-03 4.90E-03
7.72E-03
ene: 1.68E-02 2.05E-02 2.83E-02 3.07E-02 4.48E-02 4.69E-02 5.02E-02
5.11E-02
ene: 5.70E-02 5.83E-02 6.63E-02 6.82E-02 1.32E-01 1.48E-01 1.70E-01
1.92E-01
ene: 2.19E-01 2.46E-01 2.61E-01 2.99E-01 3.47E-01 3.81E-01 3.91E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7284
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4542E-01 -1.9875E-01 -1.9520E-01 -1.6468E-01 -1.0947E-01 -9.1473E-02
-7.2393E-02 -5.8728E-02 -3.9606E-02 -2.1736E-02 -1.6244E-02 -9.2636E-03
-5.9206E-03 -3.3602E-03 4.9039E-03 7.7175E-03 1.6767E-02 2.0499E-02
2.8306E-02 3.0746E-02 4.4831E-02 4.6866E-02 5.0228E-02 5.1071E-02
5.6952E-02 5.8343E-02 6.6261E-02 6.8224E-02 1.3162E-01 1.4846E-01
1.6970E-01 1.9216E-01 2.1889E-01 2.4587E-01 2.6112E-01 2.9885E-01
3.4675E-01 3.8104E-01 3.9143E-01 3.9699E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 7.88E-05 9.80E-05 1.23E-04 1.54E-04 1.63E-04 2.33E-04 2.84E-04
3.64E-04
res: 3.89E-04 4.55E-04 4.76E-04 4.93E-04 4.50E-04 4.38E-04 4.72E-04
4.62E-04
res: 3.66E-04 2.99E-04 3.37E-04 2.66E-04 2.24E-04 2.43E-04 2.66E-04
2.47E-04
res: 2.83E-04 2.81E-04 2.98E-04 2.85E-04 5.68E-04 6.03E-04 6.52E-04
6.89E-04
res: 4.83E-04 5.22E-04 4.24E-04 4.65E-04 2.57E-04 2.11E-04 2.21E-04
1.36E-04
ene: -2.31E-01 -2.14E-01 -1.85E-01 -1.74E-01 -1.06E-01 -9.70E-02 -7.58E-02
-6.89E-02
ene: -2.88E-02 -2.05E-02 -1.28E-02 -1.13E-02 -5.85E-03 -2.13E-03 -4.35E-04
3.75E-03
ene: 1.70E-02 1.81E-02 2.45E-02 2.57E-02 4.52E-02 4.58E-02 5.23E-02
5.32E-02
ene: 5.59E-02 5.72E-02 6.71E-02 6.78E-02 1.43E-01 1.53E-01 1.67E-01
1.82E-01
ene: 2.44E-01 2.75E-01 2.89E-01 3.21E-01 3.37E-01 3.63E-01 3.81E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7296
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3101E-01 -2.1424E-01 -1.8494E-01 -1.7400E-01 -1.0634E-01 -9.7007E-02
-7.5821E-02 -6.8928E-02 -2.8760E-02 -2.0471E-02 -1.2797E-02 -1.1342E-02
-5.8459E-03 -2.1256E-03 -4.3535E-04 3.7505E-03 1.7024E-02 1.8148E-02
2.4530E-02 2.5660E-02 4.5165E-02 4.5777E-02 5.2326E-02 5.3150E-02
5.5923E-02 5.7192E-02 6.7114E-02 6.7816E-02 1.4294E-01 1.5275E-01
1.6672E-01 1.8222E-01 2.4398E-01 2.7466E-01 2.8908E-01 3.2068E-01
3.3735E-01 3.6281E-01 3.8123E-01 4.0613E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 3.17E-05 2.96E-05 1.14E-04 2.22E-04 2.48E-04 2.02E-04 3.06E-04
5.16E-04
res: 3.29E-04 4.29E-04 3.97E-04 3.23E-04 5.13E-04 2.67E-04 2.60E-04
2.47E-04
res: 3.44E-04 3.75E-04 3.69E-04 4.66E-04 3.60E-04 2.33E-04 8.61E-05
3.97E-04
res: 4.79E-04 2.73E-04 4.66E-04 5.52E-04 5.92E-04 5.47E-04 8.33E-04
7.00E-04
res: 3.76E-04 2.85E-04 3.79E-04 3.53E-04 1.74E-04 2.89E-04 3.47E-04
3.21E-04
ene: -3.39E-01 -2.81E-01 -1.66E-01 -1.44E-01 -1.17E-01 -7.70E-02 -5.23E-02
-3.09E-02
ene: -2.24E-02 -1.94E-02 -1.48E-02 -8.75E-03 -1.86E-03 5.26E-03 1.04E-02
1.29E-02
ene: 1.62E-02 2.01E-02 3.01E-02 3.39E-02 3.54E-02 4.63E-02 4.87E-02
5.16E-02
ene: 6.76E-02 7.36E-02 9.13E-02 1.19E-01 1.50E-01 1.87E-01 2.18E-01
2.49E-01
ene: 2.83E-01 2.92E-01 3.01E-01 3.26E-01 3.55E-01 3.71E-01 3.75E-01
3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7308
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3920E-01 -2.8111E-01 -1.6552E-01 -1.4357E-01 -1.1660E-01 -7.7040E-02
-5.2333E-02 -3.0899E-02 -2.2356E-02 -1.9408E-02 -1.4817E-02 -8.7456E-03
-1.8576E-03 5.2608E-03 1.0396E-02 1.2915E-02 1.6238E-02 2.0057E-02
3.0085E-02 3.3906E-02 3.5421E-02 4.6336E-02 4.8742E-02 5.1610E-02
6.7647E-02 7.3561E-02 9.1256E-02 1.1852E-01 1.4961E-01 1.8711E-01
2.1766E-01 2.4910E-01 2.8268E-01 2.9190E-01 3.0083E-01 3.2573E-01
3.5450E-01 3.7061E-01 3.7517E-01 3.9412E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 3.51E-05 3.15E-05 6.79E-05 1.90E-04 2.43E-04 3.43E-04 4.60E-04
6.00E-04
res: 3.83E-04 3.04E-04 4.07E-04 3.26E-04 3.94E-04 4.37E-04 1.05E-04
3.75E-04
res: 3.36E-04 2.60E-04 4.03E-04 5.82E-04 2.74E-04 3.27E-04 1.91E-04
4.85E-04
res: 4.69E-04 2.37E-04 4.14E-04 5.13E-04 6.07E-04 5.57E-04 7.44E-04
4.68E-04
res: 6.22E-04 3.34E-04 3.94E-04 3.45E-04 3.42E-04 2.42E-04 3.30E-04
2.63E-04
ene: -3.33E-01 -2.78E-01 -1.96E-01 -1.58E-01 -9.65E-02 -6.56E-02 -4.77E-02
-3.34E-02
ene: -2.19E-02 -1.49E-02 -1.25E-02 -8.05E-03 -2.69E-03 4.48E-03 9.85E-03
1.39E-02
ene: 1.70E-02 2.31E-02 2.84E-02 3.46E-02 3.53E-02 4.52E-02 4.87E-02
5.32E-02
ene: 6.48E-02 7.84E-02 9.77E-02 1.26E-01 1.45E-01 1.91E-01 2.29E-01
2.50E-01
ene: 2.67E-01 2.82E-01 2.99E-01 3.16E-01 3.44E-01 3.63E-01 3.74E-01
4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7320
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3317E-01 -2.7836E-01 -1.9600E-01 -1.5810E-01 -9.6512E-02 -6.5636E-02
-4.7736E-02 -3.3425E-02 -2.1949E-02 -1.4937E-02 -1.2471E-02 -8.0546E-03
-2.6863E-03 4.4799E-03 9.8492E-03 1.3885E-02 1.6966E-02 2.3056E-02
2.8398E-02 3.4601E-02 3.5337E-02 4.5152E-02 4.8700E-02 5.3222E-02
6.4761E-02 7.8410E-02 9.7685E-02 1.2613E-01 1.4451E-01 1.9100E-01
2.2872E-01 2.5046E-01 2.6679E-01 2.8241E-01 2.9920E-01 3.1596E-01
3.4415E-01 3.6308E-01 3.7384E-01 4.0276E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 3.38E-05 3.43E-05 5.39E-05 1.21E-04 3.40E-04 5.70E-04 4.67E-04
5.92E-04
res: 3.94E-04 3.93E-04 3.62E-04 3.27E-04 3.15E-04 3.42E-04 5.15E-04
2.08E-04
res: 3.17E-04 3.11E-04 3.32E-04 4.68E-04 3.21E-04 3.45E-04 3.53E-04
5.16E-04
res: 3.70E-04 1.76E-04 5.24E-04 4.67E-04 6.85E-04 5.80E-04 2.48E-04
6.38E-04
res: 7.18E-04 5.24E-04 3.36E-04 3.53E-04 3.46E-04 3.39E-04 2.96E-04
2.99E-04
ene: -3.21E-01 -2.77E-01 -2.18E-01 -1.83E-01 -8.20E-02 -5.45E-02 -4.70E-02
-2.57E-02
ene: -2.04E-02 -1.50E-02 -1.08E-02 -6.75E-03 -3.26E-03 6.18E-03 8.83E-03
1.50E-02
ene: 1.91E-02 2.53E-02 2.74E-02 3.25E-02 3.72E-02 4.39E-02 4.63E-02
5.46E-02
ene: 6.38E-02 7.51E-02 1.16E-01 1.40E-01 1.56E-01 1.94E-01 2.30E-01
2.41E-01
ene: 2.57E-01 2.74E-01 2.92E-01 2.97E-01 3.28E-01 3.53E-01 3.58E-01
4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7332
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2149E-01 -2.7747E-01 -2.1801E-01 -1.8264E-01 -8.1971E-02 -5.4487E-02
-4.6979E-02 -2.5726E-02 -2.0357E-02 -1.5033E-02 -1.0831E-02 -6.7545E-03
-3.2563E-03 6.1756E-03 8.8347E-03 1.5037E-02 1.9118E-02 2.5298E-02
2.7389E-02 3.2523E-02 3.7172E-02 4.3854E-02 4.6290E-02 5.4599E-02
6.3790E-02 7.5085E-02 1.1567E-01 1.4017E-01 1.5587E-01 1.9414E-01
2.2966E-01 2.4145E-01 2.5718E-01 2.7418E-01 2.9181E-01 2.9701E-01
3.2763E-01 3.5294E-01 3.5762E-01 4.0294E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 3.53E-05 3.43E-05 6.00E-05 8.28E-05 4.51E-04 5.47E-04 4.93E-04
4.32E-04
res: 4.38E-04 3.92E-04 5.14E-04 4.23E-04 2.50E-04 3.32E-04 4.76E-04
3.83E-04
res: 3.79E-04 2.65E-04 2.54E-04 3.33E-04 3.46E-04 3.39E-04 4.21E-04
4.63E-04
res: 2.82E-04 2.27E-04 7.07E-04 4.59E-04 7.38E-04 5.27E-04 3.79E-04
5.10E-04
res: 5.84E-04 4.14E-04 6.75E-04 4.19E-04 3.43E-04 3.87E-04 2.09E-04
4.70E-04
ene: -3.05E-01 -2.88E-01 -2.20E-01 -2.05E-01 -7.25E-02 -6.36E-02 -2.94E-02
-2.00E-02
ene: -1.89E-02 -1.63E-02 -1.46E-02 -1.00E-02 6.29E-04 4.20E-03 1.30E-02
1.51E-02
ene: 2.22E-02 2.49E-02 2.82E-02 3.02E-02 3.90E-02 4.18E-02 4.60E-02
5.04E-02
ene: 6.52E-02 6.86E-02 1.46E-01 1.59E-01 1.69E-01 1.82E-01 2.29E-01
2.30E-01
ene: 2.56E-01 2.63E-01 2.70E-01 2.92E-01 3.14E-01 3.20E-01 3.90E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7344
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0525E-01 -2.8767E-01 -2.2001E-01 -2.0514E-01 -7.2502E-02 -6.3592E-02
-2.9418E-02 -2.0019E-02 -1.8870E-02 -1.6291E-02 -1.4640E-02 -9.9984E-03
6.2851E-04 4.2002E-03 1.2967E-02 1.5132E-02 2.2197E-02 2.4876E-02
2.8225E-02 3.0217E-02 3.9007E-02 4.1753E-02 4.5987E-02 5.0371E-02
6.5162E-02 6.8565E-02 1.4601E-01 1.5893E-01 1.6949E-01 1.8180E-01
2.2888E-01 2.2975E-01 2.5621E-01 2.6277E-01 2.7004E-01 2.9170E-01
3.1390E-01 3.2017E-01 3.9027E-01 4.1218E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 3.87E-05 3.91E-05 1.38E-04 2.67E-04 2.69E-04 2.15E-04 3.47E-04
2.89E-04
res: 4.08E-04 4.84E-04 5.34E-04 3.70E-04 3.89E-04 3.67E-04 2.64E-04
4.24E-04
res: 2.54E-04 4.50E-04 2.69E-04 3.40E-04 3.71E-04 1.60E-04 1.86E-04
2.59E-04
res: 4.36E-04 4.60E-04 3.79E-04 3.82E-04 4.96E-04 5.73E-04 6.27E-04
6.38E-04
res: 6.40E-04 4.92E-04 4.44E-04 2.67E-04 3.94E-04 4.12E-04 1.81E-04
3.86E-04
ene: -3.24E-01 -2.67E-01 -1.56E-01 -1.39E-01 -1.09E-01 -6.92E-02 -5.23E-02
-4.12E-02
ene: -4.03E-02 -2.63E-02 -2.06E-02 -8.86E-03 -1.50E-03 4.38E-03 6.75E-03
8.99E-03
ene: 1.35E-02 1.52E-02 2.71E-02 3.53E-02 4.17E-02 4.39E-02 4.90E-02
5.18E-02
ene: 7.00E-02 7.80E-02 8.56E-02 1.01E-01 1.28E-01 1.74E-01 2.02E-01
2.29E-01
ene: 2.52E-01 2.71E-01 2.91E-01 3.09E-01 3.45E-01 3.66E-01 3.86E-01
4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7356
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2405E-01 -2.6735E-01 -1.5588E-01 -1.3923E-01 -1.0889E-01 -6.9187E-02
-5.2343E-02 -4.1193E-02 -4.0301E-02 -2.6299E-02 -2.0626E-02 -8.8636E-03
-1.4952E-03 4.3754E-03 6.7468E-03 8.9931E-03 1.3452E-02 1.5168E-02
2.7079E-02 3.5344E-02 4.1688E-02 4.3949E-02 4.9048E-02 5.1770E-02
7.0048E-02 7.7953E-02 8.5582E-02 1.0094E-01 1.2794E-01 1.7436E-01
2.0176E-01 2.2945E-01 2.5231E-01 2.7089E-01 2.9092E-01 3.0920E-01
3.4462E-01 3.6560E-01 3.8590E-01 4.0275E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 4.04E-05 3.86E-05 8.60E-05 2.23E-04 2.76E-04 3.04E-04 4.05E-04
4.30E-04
res: 5.09E-04 4.72E-04 4.14E-04 4.37E-04 3.92E-04 4.13E-04 2.81E-04
3.51E-04
res: 2.38E-04 4.04E-04 2.40E-04 4.09E-04 2.69E-04 2.81E-04 2.59E-04
2.91E-04
res: 4.62E-04 4.17E-04 4.18E-04 3.92E-04 5.26E-04 5.78E-04 6.35E-04
5.29E-04
res: 7.28E-04 5.08E-04 4.60E-04 4.30E-04 3.27E-04 2.70E-04 2.63E-04
2.21E-04
ene: -3.18E-01 -2.65E-01 -1.84E-01 -1.51E-01 -8.88E-02 -7.05E-02 -4.67E-02
-4.29E-02
ene: -3.68E-02 -2.33E-02 -1.50E-02 -7.16E-03 -5.93E-03 -5.72E-04 8.65E-03
9.55E-03
ene: 1.58E-02 1.88E-02 2.72E-02 3.58E-02 4.05E-02 4.34E-02 4.80E-02
5.34E-02
ene: 6.62E-02 8.52E-02 9.48E-02 1.04E-01 1.36E-01 1.62E-01 1.85E-01
2.24E-01
ene: 2.50E-01 2.79E-01 3.04E-01 3.33E-01 3.45E-01 3.72E-01 3.84E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7368
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1816E-01 -2.6484E-01 -1.8383E-01 -1.5099E-01 -8.8774E-02 -7.0510E-02
-4.6715E-02 -4.2866E-02 -3.6836E-02 -2.3296E-02 -1.5011E-02 -7.1633E-03
-5.9266E-03 -5.7197E-04 8.6509E-03 9.5496E-03 1.5826E-02 1.8785E-02
2.7247E-02 3.5777E-02 4.0506E-02 4.3377E-02 4.7972E-02 5.3402E-02
6.6200E-02 8.5235E-02 9.4834E-02 1.0369E-01 1.3648E-01 1.6197E-01
1.8523E-01 2.2381E-01 2.4964E-01 2.7890E-01 3.0444E-01 3.3278E-01
3.4467E-01 3.7176E-01 3.8388E-01 3.9576E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 4.38E-05 4.23E-05 6.37E-05 1.43E-04 3.26E-04 3.93E-04 5.34E-04
4.33E-04
res: 5.28E-04 5.63E-04 3.79E-04 3.72E-04 4.62E-04 4.24E-04 2.99E-04
3.72E-04
res: 1.94E-04 3.61E-04 2.61E-04 4.25E-04 3.36E-04 3.19E-04 3.62E-04
3.72E-04
res: 5.03E-04 2.06E-04 4.31E-04 5.26E-04 4.21E-04 5.80E-04 7.04E-04
5.22E-04
res: 7.21E-04 6.82E-04 3.83E-04 3.06E-04 3.50E-04 2.14E-04 2.89E-04
3.48E-04
ene: -3.07E-01 -2.64E-01 -2.04E-01 -1.72E-01 -7.81E-02 -6.13E-02 -5.07E-02
-4.26E-02
ene: -2.93E-02 -1.97E-02 -1.35E-02 -7.51E-03 -6.24E-03 -7.80E-04 1.01E-02
1.20E-02
ene: 1.78E-02 2.31E-02 2.71E-02 3.46E-02 3.82E-02 3.98E-02 4.83E-02
5.41E-02
ene: 6.63E-02 8.29E-02 1.07E-01 1.20E-01 1.48E-01 1.55E-01 1.78E-01
2.04E-01
ene: 2.58E-01 2.77E-01 3.07E-01 3.26E-01 3.55E-01 3.77E-01 3.89E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7380
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0678E-01 -2.6427E-01 -2.0450E-01 -1.7226E-01 -7.8149E-02 -6.1318E-02
-5.0708E-02 -4.2587E-02 -2.9274E-02 -1.9731E-02 -1.3526E-02 -7.5058E-03
-6.2369E-03 -7.8003E-04 1.0149E-02 1.2004E-02 1.7825E-02 2.3139E-02
2.7073E-02 3.4571E-02 3.8220E-02 3.9800E-02 4.8280E-02 5.4137E-02
6.6260E-02 8.2938E-02 1.0730E-01 1.1988E-01 1.4837E-01 1.5491E-01
1.7781E-01 2.0350E-01 2.5764E-01 2.7712E-01 3.0746E-01 3.2567E-01
3.5462E-01 3.7680E-01 3.8901E-01 3.9893E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 4.40E-05 4.66E-05 6.95E-05 9.43E-05 3.94E-04 4.41E-04 5.30E-04
4.94E-04
res: 4.41E-04 4.43E-04 5.46E-04 5.06E-04 3.45E-04 3.78E-04 2.80E-04
3.76E-04
res: 3.01E-04 3.73E-04 3.04E-04 3.53E-04 3.38E-04 3.42E-04 4.02E-04
4.10E-04
res: 3.47E-04 3.18E-04 4.33E-04 4.09E-04 6.20E-04 5.76E-04 6.10E-04
7.10E-04
res: 6.25E-04 6.56E-04 5.05E-04 4.21E-04 3.01E-04 2.53E-04 2.68E-04
3.05E-04
ene: -2.91E-01 -2.74E-01 -2.07E-01 -1.93E-01 -7.18E-02 -6.50E-02 -4.28E-02
-4.07E-02
ene: -2.77E-02 -2.21E-02 -1.33E-02 -1.11E-02 -1.47E-03 1.35E-03 1.30E-02
1.51E-02
ene: 2.04E-02 2.45E-02 2.78E-02 3.17E-02 3.50E-02 3.69E-02 4.95E-02
5.20E-02
ene: 6.95E-02 7.53E-02 1.19E-01 1.33E-01 1.49E-01 1.65E-01 1.88E-01
1.90E-01
ene: 2.59E-01 2.63E-01 2.88E-01 3.19E-01 3.48E-01 3.70E-01 3.94E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7392
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9103E-01 -2.7413E-01 -2.0658E-01 -1.9285E-01 -7.1769E-02 -6.4996E-02
-4.2838E-02 -4.0733E-02 -2.7740E-02 -2.2067E-02 -1.3256E-02 -1.1088E-02
-1.4743E-03 1.3498E-03 1.3033E-02 1.5115E-02 2.0418E-02 2.4503E-02
2.7763E-02 3.1655E-02 3.4974E-02 3.6850E-02 4.9497E-02 5.1966E-02
6.9537E-02 7.5341E-02 1.1872E-01 1.3275E-01 1.4914E-01 1.6475E-01
1.8793E-01 1.8991E-01 2.5889E-01 2.6292E-01 2.8761E-01 3.1899E-01
3.4786E-01 3.6974E-01 3.9386E-01 4.0733E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 4.80E-05 5.80E-05 2.04E-04 2.03E-04 2.46E-04 3.47E-04 2.74E-04
3.59E-04
res: 4.98E-04 3.86E-04 4.82E-04 5.05E-04 4.31E-04 4.40E-04 3.52E-04
3.26E-04
res: 5.29E-04 5.22E-04 2.92E-04 1.69E-04 3.52E-04 2.19E-04 2.62E-04
3.09E-04
res: 3.83E-04 3.63E-04 3.54E-04 3.62E-04 4.12E-04 7.48E-04 5.44E-04
5.85E-04
res: 5.13E-04 4.78E-04 6.66E-04 4.47E-04 5.18E-04 5.00E-04 3.72E-04
3.56E-04
ene: -2.94E-01 -2.41E-01 -1.52E-01 -1.44E-01 -9.78E-02 -8.64E-02 -7.57E-02
-4.85E-02
ene: -3.78E-02 -2.08E-02 -1.80E-02 -6.66E-03 -1.29E-03 5.85E-04 5.56E-03
8.37E-03
ene: 1.24E-02 1.72E-02 2.53E-02 3.65E-02 3.87E-02 4.20E-02 4.98E-02
5.23E-02
ene: 6.63E-02 7.18E-02 7.88E-02 9.65E-02 1.06E-01 1.49E-01 1.95E-01
2.01E-01
ene: 2.22E-01 2.41E-01 2.59E-01 2.87E-01 3.09E-01 3.55E-01 4.02E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7404
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9442E-01 -2.4066E-01 -1.5195E-01 -1.4404E-01 -9.7839E-02 -8.6384E-02
-7.5709E-02 -4.8451E-02 -3.7832E-02 -2.0847E-02 -1.8047E-02 -6.6579E-03
-1.2888E-03 5.8464E-04 5.5646E-03 8.3728E-03 1.2386E-02 1.7178E-02
2.5332E-02 3.6496E-02 3.8717E-02 4.2005E-02 4.9782E-02 5.2294E-02
6.6306E-02 7.1827E-02 7.8817E-02 9.6512E-02 1.0638E-01 1.4913E-01
1.9487E-01 2.0066E-01 2.2249E-01 2.4114E-01 2.5907E-01 2.8712E-01
3.0897E-01 3.5465E-01 4.0203E-01 4.1330E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 5.00E-05 5.89E-05 1.34E-04 2.17E-04 2.06E-04 2.89E-04 3.85E-04
3.83E-04
res: 5.37E-04 4.28E-04 4.35E-04 5.71E-04 5.21E-04 4.84E-04 4.16E-04
4.34E-04
res: 3.17E-04 4.18E-04 3.08E-04 1.77E-04 3.87E-04 2.41E-04 3.01E-04
2.70E-04
res: 3.85E-04 3.28E-04 3.80E-04 3.86E-04 4.36E-04 6.94E-04 5.98E-04
6.02E-04
res: 5.83E-04 4.44E-04 5.71E-04 5.59E-04 4.02E-04 4.10E-04 3.47E-04
1.79E-04
ene: -2.89E-01 -2.39E-01 -1.65E-01 -1.52E-01 -1.01E-01 -8.96E-02 -6.51E-02
-5.14E-02
ene: -3.49E-02 -2.03E-02 -1.50E-02 -6.24E-03 -5.02E-03 -3.14E-03 8.27E-03
9.76E-03
ene: 1.47E-02 1.78E-02 2.55E-02 3.56E-02 3.93E-02 4.30E-02 4.83E-02
5.12E-02
ene: 6.25E-02 7.36E-02 8.42E-02 1.00E-01 1.12E-01 1.56E-01 1.81E-01
1.89E-01
ene: 2.26E-01 2.67E-01 2.74E-01 3.08E-01 3.22E-01 3.35E-01 3.77E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7416
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8883E-01 -2.3865E-01 -1.6456E-01 -1.5214E-01 -1.0088E-01 -8.9610E-02
-6.5148E-02 -5.1376E-02 -3.4915E-02 -2.0319E-02 -1.4982E-02 -6.2428E-03
-5.0175E-03 -3.1407E-03 8.2747E-03 9.7637E-03 1.4746E-02 1.7803E-02
2.5539E-02 3.5581E-02 3.9274E-02 4.3036E-02 4.8341E-02 5.1207E-02
6.2469E-02 7.3648E-02 8.4171E-02 1.0008E-01 1.1183E-01 1.5579E-01
1.8057E-01 1.8929E-01 2.2568E-01 2.6717E-01 2.7414E-01 3.0811E-01
3.2228E-01 3.3461E-01 3.7732E-01 4.1361E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 5.43E-05 6.11E-05 9.39E-05 1.86E-04 1.73E-04 2.89E-04 4.00E-04
4.26E-04
res: 4.52E-04 6.18E-04 4.91E-04 5.36E-04 5.95E-04 4.33E-04 3.87E-04
4.19E-04
res: 3.32E-04 2.89E-04 3.55E-04 1.99E-04 3.82E-04 3.52E-04 2.74E-04
3.05E-04
res: 4.00E-04 2.45E-04 3.95E-04 4.52E-04 5.32E-04 6.20E-04 5.70E-04
7.18E-04
res: 6.01E-04 6.32E-04 5.88E-04 3.65E-04 3.13E-04 3.30E-04 2.00E-04
3.09E-04
ene: -2.78E-01 -2.39E-01 -1.81E-01 -1.60E-01 -1.06E-01 -9.15E-02 -5.82E-02
-4.85E-02
ene: -3.85E-02 -1.96E-02 -9.50E-03 -8.43E-03 -6.17E-03 -4.33E-03 8.00E-03
1.29E-02
ene: 1.77E-02 2.01E-02 2.42E-02 3.26E-02 3.98E-02 4.13E-02 4.83E-02
5.10E-02
ene: 6.11E-02 7.09E-02 9.05E-02 9.83E-02 1.27E-01 1.60E-01 1.80E-01
1.87E-01
ene: 2.38E-01 2.83E-01 2.94E-01 3.04E-01 3.28E-01 3.53E-01 3.68E-01
3.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7428
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7809E-01 -2.3872E-01 -1.8087E-01 -1.6038E-01 -1.0567E-01 -9.1508E-02
-5.8155E-02 -4.8517E-02 -3.8503E-02 -1.9612E-02 -9.4960E-03 -8.4329E-03
-6.1679E-03 -4.3334E-03 8.0049E-03 1.2860E-02 1.7676E-02 2.0126E-02
2.4174E-02 3.2646E-02 3.9761E-02 4.1316E-02 4.8258E-02 5.0987E-02
6.1099E-02 7.0912E-02 9.0465E-02 9.8323E-02 1.2711E-01 1.5968E-01
1.8020E-01 1.8716E-01 2.3827E-01 2.8305E-01 2.9386E-01 3.0385E-01
3.2802E-01 3.5262E-01 3.6806E-01 3.8975E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 5.83E-05 6.43E-05 9.98E-05 1.30E-04 2.05E-04 2.56E-04 3.81E-04
4.29E-04
res: 5.38E-04 6.42E-04 5.34E-04 5.01E-04 5.36E-04 4.66E-04 3.76E-04
4.45E-04
res: 3.48E-04 2.75E-04 3.11E-04 2.44E-04 3.82E-04 3.82E-04 3.06E-04
3.28E-04
res: 3.39E-04 2.74E-04 4.06E-04 4.43E-04 5.76E-04 5.92E-04 5.89E-04
6.95E-04
res: 6.43E-04 6.85E-04 3.31E-04 3.67E-04 4.21E-04 4.21E-04 2.48E-04
2.85E-04
ene: -2.63E-01 -2.48E-01 -1.83E-01 -1.73E-01 -1.03E-01 -9.67E-02 -5.52E-02
-4.98E-02
ene: -3.47E-02 -2.61E-02 -9.21E-03 -8.58E-03 -2.56E-03 1.79E-04 7.98E-03
1.52E-02
ene: 1.77E-02 1.91E-02 2.45E-02 2.90E-02 3.93E-02 3.96E-02 4.94E-02
5.08E-02
ene: 6.27E-02 6.66E-02 9.33E-02 9.56E-02 1.40E-01 1.49E-01 1.98E-01
2.09E-01
ene: 2.48E-01 2.60E-01 2.94E-01 3.15E-01 3.27E-01 3.46E-01 3.78E-01
3.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7440
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6339E-01 -2.4789E-01 -1.8311E-01 -1.7314E-01 -1.0300E-01 -9.6670E-02
-5.5170E-02 -4.9776E-02 -3.4662E-02 -2.6140E-02 -9.2142E-03 -8.5756E-03
-2.5633E-03 1.7866E-04 7.9770E-03 1.5236E-02 1.7684E-02 1.9112E-02
2.4529E-02 2.8998E-02 3.9331E-02 3.9638E-02 4.9393E-02 5.0840E-02
6.2696E-02 6.6646E-02 9.3325E-02 9.5555E-02 1.4024E-01 1.4890E-01
1.9766E-01 2.0852E-01 2.4762E-01 2.6044E-01 2.9431E-01 3.1451E-01
3.2724E-01 3.4570E-01 3.7755E-01 3.9221E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 6.25E-05 4.97E-05 1.49E-04 1.84E-04 2.68E-04 3.71E-04 3.83E-04
4.86E-04
res: 5.19E-04 4.75E-04 5.50E-04 5.06E-04 5.17E-04 4.96E-04 3.98E-04
4.30E-04
res: 4.86E-04 5.97E-04 2.97E-04 2.24E-04 3.11E-04 3.18E-04 3.08E-04
2.64E-04
res: 3.51E-04 2.80E-04 2.54E-04 3.14E-04 5.20E-04 6.16E-04 5.38E-04
5.31E-04
res: 5.36E-04 5.73E-04 5.41E-04 5.44E-04 4.96E-04 4.45E-04 3.97E-04
3.71E-04
ene: -2.52E-01 -2.04E-01 -1.99E-01 -1.62E-01 -9.87E-02 -9.48E-02 -6.33E-02
-4.17E-02
ene: -3.66E-02 -2.82E-02 -1.31E-02 -8.29E-03 1.34E-03 3.97E-03 9.59E-03
1.14E-02
ene: 1.38E-02 2.13E-02 3.19E-02 3.64E-02 3.92E-02 4.15E-02 5.01E-02
5.30E-02
ene: 5.72E-02 6.07E-02 6.52E-02 6.97E-02 1.15E-01 1.27E-01 1.75E-01
1.91E-01
ene: 2.03E-01 2.10E-01 2.74E-01 3.01E-01 3.18E-01 3.25E-01 3.52E-01
3.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7452
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5185E-01 -2.0363E-01 -1.9939E-01 -1.6213E-01 -9.8704E-02 -9.4839E-02
-6.3264E-02 -4.1717E-02 -3.6600E-02 -2.8231E-02 -1.3084E-02 -8.2910E-03
1.3406E-03 3.9716E-03 9.5872E-03 1.1436E-02 1.3753E-02 2.1316E-02
3.1852E-02 3.6421E-02 3.9166E-02 4.1538E-02 5.0059E-02 5.3014E-02
5.7155E-02 6.0725E-02 6.5227E-02 6.9650E-02 1.1535E-01 1.2653E-01
1.7541E-01 1.9143E-01 2.0265E-01 2.0957E-01 2.7395E-01 3.0142E-01
3.1781E-01 3.2476E-01 3.5224E-01 3.6385E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 6.33E-05 6.77E-05 1.42E-04 1.83E-04 1.88E-04 3.02E-04 3.61E-04
4.02E-04
res: 4.69E-04 5.06E-04 6.21E-04 5.71E-04 5.31E-04 5.56E-04 5.69E-04
5.08E-04
res: 4.32E-04 4.29E-04 2.59E-04 2.29E-04 2.83E-04 3.12E-04 2.73E-04
2.62E-04
res: 3.07E-04 2.85E-04 2.54E-04 2.89E-04 5.62E-04 6.95E-04 5.61E-04
5.42E-04
res: 5.77E-04 5.89E-04 4.81E-04 5.54E-04 4.70E-04 4.14E-04 3.54E-04
3.66E-04
ene: -2.47E-01 -2.02E-01 -1.96E-01 -1.64E-01 -1.10E-01 -1.00E-01 -6.38E-02
-5.32E-02
ene: -3.70E-02 -2.24E-02 -1.33E-02 -5.33E-03 -2.57E-03 -1.81E-03 1.04E-02
1.33E-02
ene: 1.37E-02 2.20E-02 2.94E-02 3.63E-02 4.04E-02 4.34E-02 5.02E-02
5.10E-02
ene: 5.71E-02 5.84E-02 6.36E-02 6.63E-02 1.26E-01 1.48E-01 1.83E-01
2.05E-01
ene: 2.12E-01 2.22E-01 2.57E-01 2.82E-01 3.20E-01 3.48E-01 3.62E-01
3.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7464
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4680E-01 -2.0247E-01 -1.9562E-01 -1.6443E-01 -1.1011E-01 -9.9968E-02
-6.3841E-02 -5.3227E-02 -3.6968E-02 -2.2430E-02 -1.3346E-02 -5.3310E-03
-2.5706E-03 -1.8075E-03 1.0388E-02 1.3335E-02 1.3670E-02 2.1983E-02
2.9382E-02 3.6255E-02 4.0398E-02 4.3435E-02 5.0236E-02 5.1019E-02
5.7124E-02 5.8356E-02 6.3580E-02 6.6344E-02 1.2649E-01 1.4789E-01
1.8286E-01 2.0518E-01 2.1214E-01 2.2162E-01 2.5737E-01 2.8226E-01
3.2047E-01 3.4764E-01 3.6182E-01 3.9097E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 6.86E-05 9.57E-05 1.23E-04 1.70E-04 1.46E-04 2.34E-04 2.23E-04
3.54E-04
res: 5.35E-04 5.30E-04 6.29E-04 6.05E-04 6.46E-04 5.20E-04 4.81E-04
4.92E-04
res: 3.87E-04 3.41E-04 2.31E-04 2.06E-04 2.74E-04 2.54E-04 3.10E-04
2.44E-04
res: 2.13E-04 2.80E-04 2.51E-04 2.79E-04 6.22E-04 7.05E-04 6.49E-04
5.81E-04
res: 6.40E-04 4.97E-04 4.87E-04 4.63E-04 4.13E-04 4.04E-04 2.02E-04
3.29E-04
ene: -2.37E-01 -2.03E-01 -1.89E-01 -1.69E-01 -1.19E-01 -1.05E-01 -7.86E-02
-6.66E-02
ene: -2.90E-02 -1.57E-02 -1.21E-02 -7.47E-03 -5.90E-03 -3.51E-03 7.78E-03
1.18E-02
ene: 1.74E-02 2.15E-02 2.73E-02 3.30E-02 4.20E-02 4.59E-02 4.76E-02
5.17E-02
ene: 5.54E-02 5.70E-02 6.32E-02 6.58E-02 1.43E-01 1.70E-01 1.96E-01
2.07E-01
ene: 2.23E-01 2.51E-01 2.61E-01 2.80E-01 3.36E-01 3.39E-01 3.77E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7476
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3722E-01 -2.0337E-01 -1.8913E-01 -1.6946E-01 -1.1881E-01 -1.0531E-01
-7.8551E-02 -6.6632E-02 -2.9008E-02 -1.5676E-02 -1.2055E-02 -7.4744E-03
-5.9038E-03 -3.5101E-03 7.7801E-03 1.1763E-02 1.7372E-02 2.1521E-02
2.7348E-02 3.3007E-02 4.1965E-02 4.5865E-02 4.7552E-02 5.1698E-02
5.5369E-02 5.7011E-02 6.3153E-02 6.5794E-02 1.4320E-01 1.6984E-01
1.9589E-01 2.0727E-01 2.2258E-01 2.5058E-01 2.6069E-01 2.8010E-01
3.3601E-01 3.3949E-01 3.7745E-01 3.7931E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 8.25E-05 9.57E-05 1.23E-04 1.50E-04 1.37E-04 1.72E-04 2.14E-04
2.69E-04
res: 6.00E-04 6.40E-04 5.73E-04 5.78E-04 4.85E-04 5.82E-04 4.70E-04
4.91E-04
res: 3.33E-04 2.65E-04 3.02E-04 2.11E-04 2.68E-04 2.63E-04 2.73E-04
2.63E-04
res: 2.07E-04 2.78E-04 2.36E-04 2.56E-04 6.53E-04 6.73E-04 6.87E-04
6.74E-04
res: 5.73E-04 5.14E-04 5.10E-04 4.59E-04 3.19E-04 2.26E-04 2.58E-04
3.04E-04
ene: -2.24E-01 -2.11E-01 -1.82E-01 -1.75E-01 -1.19E-01 -1.12E-01 -8.64E-02
-7.96E-02
ene: -2.13E-02 -1.63E-02 -1.05E-02 -9.11E-03 -3.61E-03 -1.16E-04 2.74E-03
6.95E-03
ene: 2.09E-02 2.22E-02 2.58E-02 2.83E-02 4.36E-02 4.51E-02 4.92E-02
5.18E-02
ene: 5.45E-02 5.58E-02 6.41E-02 6.53E-02 1.59E-01 1.76E-01 1.92E-01
2.12E-01
ene: 2.42E-01 2.64E-01 2.87E-01 3.05E-01 3.24E-01 3.45E-01 3.63E-01
3.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7488
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2442E-01 -2.1134E-01 -1.8162E-01 -1.7501E-01 -1.1926E-01 -1.1164E-01
-8.6411E-02 -7.9601E-02 -2.1339E-02 -1.6304E-02 -1.0482E-02 -9.1139E-03
-3.6089E-03 -1.1621E-04 2.7386E-03 6.9547E-03 2.0903E-02 2.2191E-02
2.5840E-02 2.8333E-02 4.3607E-02 4.5127E-02 4.9168E-02 5.1757E-02
5.4479E-02 5.5786E-02 6.4130E-02 6.5307E-02 1.5908E-01 1.7558E-01
1.9192E-01 2.1225E-01 2.4188E-01 2.6450E-01 2.8730E-01 3.0472E-01
3.2378E-01 3.4548E-01 3.6264E-01 3.6709E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 2.91E-05 2.73E-05 1.43E-04 2.05E-04 2.15E-04 2.31E-04 4.53E-04
5.13E-04
res: 4.03E-04 4.01E-04 3.63E-04 3.25E-04 4.57E-04 3.47E-04 3.38E-04
4.19E-04
res: 2.82E-04 3.18E-04 4.32E-04 4.40E-04 2.62E-04 1.87E-04 3.61E-04
4.58E-04
res: 3.95E-04 2.75E-04 4.47E-04 6.17E-04 5.45E-04 5.32E-04 7.70E-04
7.02E-04
res: 3.87E-04 3.48E-04 3.73E-04 3.39E-04 3.54E-04 3.80E-04 3.39E-04
3.22E-04
ene: -3.24E-01 -3.04E-01 -1.56E-01 -1.46E-01 -1.11E-01 -9.65E-02 -4.03E-02
-3.42E-02
ene: -1.73E-02 -1.44E-02 -1.35E-02 -9.35E-03 2.54E-03 7.51E-03 7.91E-03
1.03E-02
ene: 1.37E-02 1.53E-02 2.87E-02 3.10E-02 4.08E-02 4.69E-02 4.92E-02
5.29E-02
ene: 6.82E-02 7.34E-02 1.02E-01 1.26E-01 1.41E-01 1.65E-01 2.39E-01
2.57E-01
ene: 2.84E-01 2.93E-01 3.07E-01 3.27E-01 3.38E-01 3.50E-01 3.65E-01
3.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7500
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2367E-01 -3.0389E-01 -1.5558E-01 -1.4622E-01 -1.1120E-01 -9.6494E-02
-4.0313E-02 -3.4210E-02 -1.7288E-02 -1.4407E-02 -1.3507E-02 -9.3466E-03
2.5416E-03 7.5079E-03 7.9139E-03 1.0278E-02 1.3668E-02 1.5306E-02
2.8748E-02 3.1012E-02 4.0824E-02 4.6946E-02 4.9196E-02 5.2929E-02
6.8204E-02 7.3393E-02 1.0204E-01 1.2628E-01 1.4102E-01 1.6451E-01
2.3918E-01 2.5690E-01 2.8395E-01 2.9296E-01 3.0734E-01 3.2662E-01
3.3829E-01 3.4992E-01 3.6538E-01 3.7714E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 3.12E-05 2.98E-05 8.70E-05 1.24E-04 3.28E-04 3.85E-04 5.28E-04
5.89E-04
res: 4.10E-04 4.16E-04 3.04E-04 3.07E-04 3.49E-04 3.54E-04 3.92E-04
2.71E-04
res: 2.79E-04 3.12E-04 4.96E-04 5.28E-04 2.22E-04 2.00E-04 4.54E-04
5.46E-04
res: 4.42E-04 2.95E-04 4.48E-04 5.77E-04 5.24E-04 5.20E-04 7.93E-04
7.12E-04
res: 3.85E-04 3.84E-04 3.84E-04 3.69E-04 4.18E-04 3.97E-04 2.45E-04
2.14E-04
ene: -3.18E-01 -2.99E-01 -1.87E-01 -1.73E-01 -8.41E-02 -7.31E-02 -4.08E-02
-3.75E-02
ene: -1.84E-02 -1.51E-02 -9.72E-03 -8.27E-03 1.00E-03 5.05E-03 9.60E-03
1.28E-02
ene: 1.59E-02 1.81E-02 2.83E-02 3.06E-02 4.15E-02 4.61E-02 4.84E-02
5.35E-02
ene: 7.28E-02 8.09E-02 1.05E-01 1.24E-01 1.49E-01 1.71E-01 2.28E-01
2.48E-01
ene: 2.68E-01 2.81E-01 3.02E-01 3.11E-01 3.45E-01 3.66E-01 3.76E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7512
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1805E-01 -2.9912E-01 -1.8677E-01 -1.7281E-01 -8.4109E-02 -7.3098E-02
-4.0752E-02 -3.7535E-02 -1.8380E-02 -1.5065E-02 -9.7196E-03 -8.2675E-03
1.0045E-03 5.0510E-03 9.5957E-03 1.2798E-02 1.5899E-02 1.8138E-02
2.8271E-02 3.0600E-02 4.1503E-02 4.6108E-02 4.8385E-02 5.3483E-02
7.2839E-02 8.0908E-02 1.0549E-01 1.2436E-01 1.4858E-01 1.7069E-01
2.2837E-01 2.4768E-01 2.6817E-01 2.8083E-01 3.0155E-01 3.1127E-01
3.4479E-01 3.6645E-01 3.7623E-01 3.9596E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.4511E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1226E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 10 -185.98874614745 -3.117E-01 1.007E-03 5.332E+00 8.319E-02
1.017E-02
scprqt: <Vxc>= -4.6904171E-01 hartree
findmin : lambda_predict 5.3318E-01 etotal_predict -1.8598881637E+02
scfcge: actual 10-2-1 5.1709E-01 -1.859887461475E+02 1.7693E+00
scfcge: predict 5.3318E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 10-3-0 0.0000E+00 -1.859887461475E+02 1.7693E+00

ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 3.93E-07 4.91E-07 8.66E-07 6.13E-07 4.35E-07 3.75E-07 5.16E-07
4.19E-07
res: 6.28E-07 4.54E-07 6.56E-07 9.08E-07 7.30E-07 6.79E-07 5.80E-07
4.85E-07
res: 6.96E-07 1.00E-06 7.80E-07 7.67E-07 1.25E-06 6.57E-07 6.41E-07
3.94E-07
res: 1.26E-06 6.43E-07 2.99E-07 6.89E-07 5.41E-07 3.15E-07 7.43E-07
3.86E-07
res: 1.14E-06 1.13E-06 1.27E-06 1.13E-06 2.27E-06 1.17E-06 2.31E-06
6.09E-05
ene: -3.49E-01 -2.36E-01 -1.70E-01 -1.53E-01 -9.96E-02 -8.72E-02 -3.34E-02
-1.97E-02
ene: -1.78E-02 -1.70E-02 -1.17E-02 -3.91E-03 -1.65E-03 4.35E-03 1.46E-02
2.19E-02
ene: 2.33E-02 2.91E-02 3.78E-02 4.09E-02 4.39E-02 4.77E-02 5.24E-02
5.83E-02
ene: 6.72E-02 8.62E-02 8.96E-02 9.50E-02 1.54E-01 1.82E-01 2.19E-01
2.68E-01
ene: 2.94E-01 3.13E-01 3.18E-01 3.20E-01 3.74E-01 3.83E-01 3.94E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7692
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4943E-01 -2.3553E-01 -1.7048E-01 -1.5297E-01 -9.9633E-02 -8.7200E-02
-3.3419E-02 -1.9716E-02 -1.7836E-02 -1.7024E-02 -1.1660E-02 -3.9115E-03
-1.6462E-03 4.3510E-03 1.4625E-02 2.1911E-02 2.3293E-02 2.9102E-02
3.7806E-02 4.0928E-02 4.3947E-02 4.7677E-02 5.2440E-02 5.8255E-02
6.7181E-02 8.6195E-02 8.9607E-02 9.4976E-02 1.5446E-01 1.8222E-01
2.1944E-01 2.6784E-01 2.9392E-01 3.1299E-01 3.1757E-01 3.1985E-01
3.7368E-01 3.8309E-01 3.9384E-01 4.0812E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 4.33E-07 4.31E-07 8.08E-07 8.53E-07 2.76E-07 4.78E-07 5.47E-07
5.15E-07
res: 4.54E-07 5.18E-07 6.88E-07 5.22E-07 6.33E-07 8.72E-07 8.15E-07
7.61E-07
res: 1.10E-06 1.16E-06 7.37E-07 1.03E-06 1.33E-06 1.08E-06 1.26E-06
5.35E-07
res: 1.15E-06 7.77E-07 7.96E-07 2.70E-07 6.84E-07 5.11E-07 1.27E-06
5.82E-07
res: 1.23E-06 1.81E-06 1.50E-06 8.55E-07 1.15E-06 1.51E-06 2.20E-06
2.71E-06
ene: -3.43E-01 -2.46E-01 -1.77E-01 -1.57E-01 -1.01E-01 -6.71E-02 -4.96E-02
-2.10E-02
ene: -1.93E-02 -8.97E-03 -5.84E-03 -2.53E-03 -9.74E-04 4.67E-03 1.47E-02
2.24E-02
ene: 2.42E-02 2.85E-02 3.36E-02 4.06E-02 4.29E-02 4.58E-02 5.32E-02
5.60E-02
ene: 6.52E-02 7.93E-02 9.85E-02 1.02E-01 1.77E-01 2.02E-01 2.12E-01
2.71E-01
ene: 2.90E-01 3.03E-01 3.12E-01 3.19E-01 3.50E-01 3.75E-01 3.98E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7704
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4311E-01 -2.4556E-01 -1.7717E-01 -1.5705E-01 -1.0078E-01 -6.7130E-02
-4.9572E-02 -2.0965E-02 -1.9267E-02 -8.9678E-03 -5.8374E-03 -2.5292E-03
-9.7435E-04 4.6701E-03 1.4686E-02 2.2423E-02 2.4204E-02 2.8452E-02
3.3635E-02 4.0610E-02 4.2914E-02 4.5846E-02 5.3214E-02 5.6038E-02
6.5247E-02 7.9338E-02 9.8493E-02 1.0235E-01 1.7746E-01 2.0159E-01
2.1161E-01 2.7072E-01 2.9022E-01 3.0335E-01 3.1195E-01 3.1891E-01
3.5000E-01 3.7529E-01 3.9791E-01 4.0861E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 4.35E-07 2.74E-07 8.78E-07 9.19E-07 3.70E-07 5.36E-07 5.32E-07
4.05E-07
res: 5.27E-07 2.09E-07 6.08E-07 8.16E-07 3.58E-07 6.06E-07 9.89E-07
1.06E-06
res: 1.27E-06 9.63E-07 1.00E-06 8.48E-07 1.78E-06 1.73E-06 1.15E-06
1.33E-06
res: 1.16E-06 8.78E-07 5.73E-07 2.84E-07 6.01E-07 7.04E-07 5.76E-07
9.85E-07
res: 7.45E-07 7.81E-07 1.41E-06 1.21E-06 1.46E-06 1.53E-06 2.41E-06
1.48E-06
ene: -3.31E-01 -2.66E-01 -1.78E-01 -1.56E-01 -1.09E-01 -7.31E-02 -3.61E-02
-1.96E-02
ene: -1.79E-02 -7.17E-03 -3.55E-03 -2.00E-03 7.91E-04 8.86E-03 1.55E-02
2.07E-02
ene: 2.60E-02 2.72E-02 3.03E-02 3.87E-02 4.10E-02 4.50E-02 5.38E-02
5.44E-02
ene: 6.30E-02 6.99E-02 1.17E-01 1.22E-01 1.91E-01 2.02E-01 2.37E-01
2.74E-01
ene: 2.77E-01 2.98E-01 3.03E-01 3.19E-01 3.29E-01 3.65E-01 3.90E-01
3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7716
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3072E-01 -2.6615E-01 -1.7817E-01 -1.5649E-01 -1.0881E-01 -7.3080E-02
-3.6128E-02 -1.9637E-02 -1.7943E-02 -7.1699E-03 -3.5540E-03 -2.0010E-03
7.9075E-04 8.8645E-03 1.5494E-02 2.0656E-02 2.6019E-02 2.7177E-02
3.0291E-02 3.8687E-02 4.0950E-02 4.5005E-02 5.3829E-02 5.4439E-02
6.3007E-02 6.9854E-02 1.1652E-01 1.2174E-01 1.9096E-01 2.0215E-01
2.3668E-01 2.7403E-01 2.7683E-01 2.9765E-01 3.0287E-01 3.1889E-01
3.2852E-01 3.6480E-01 3.8993E-01 3.9448E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 3.99E-07 3.17E-07 9.08E-07 9.09E-07 4.94E-07 5.20E-07 3.43E-07
4.01E-07
res: 5.33E-07 2.98E-07 7.19E-07 7.77E-07 3.02E-07 4.87E-07 7.03E-07
5.54E-07
res: 1.15E-06 1.37E-06 8.67E-07 5.49E-07 2.51E-06 2.86E-06 1.59E-06
1.87E-06
res: 1.33E-06 1.05E-06 3.43E-07 7.08E-07 4.37E-07 6.36E-07 1.08E-06
1.07E-06
res: 8.93E-07 7.83E-07 1.47E-06 1.41E-06 1.73E-06 1.52E-06 1.41E-06
3.79E-06
ene: -3.13E-01 -2.90E-01 -1.71E-01 -1.61E-01 -1.06E-01 -9.25E-02 -1.95E-02
-1.64E-02
ene: -1.53E-02 -1.29E-02 -2.73E-03 -7.79E-04 6.80E-03 9.80E-03 1.54E-02
1.68E-02
ene: 2.61E-02 2.71E-02 3.22E-02 3.55E-02 4.07E-02 4.23E-02 5.47E-02
5.53E-02
ene: 6.16E-02 6.36E-02 1.45E-01 1.48E-01 1.69E-01 1.88E-01 2.64E-01
2.75E-01
ene: 2.85E-01 2.94E-01 2.97E-01 3.14E-01 3.38E-01 3.57E-01 3.66E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7728
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1280E-01 -2.9045E-01 -1.7103E-01 -1.6148E-01 -1.0641E-01 -9.2542E-02
-1.9456E-02 -1.6433E-02 -1.5342E-02 -1.2878E-02 -2.7308E-03 -7.7884E-04
6.8020E-03 9.8013E-03 1.5370E-02 1.6766E-02 2.6062E-02 2.7094E-02
3.2219E-02 3.5470E-02 4.0684E-02 4.2343E-02 5.4733E-02 5.5258E-02
6.1631E-02 6.3603E-02 1.4458E-01 1.4840E-01 1.6887E-01 1.8762E-01
2.6399E-01 2.7512E-01 2.8540E-01 2.9357E-01 2.9700E-01 3.1365E-01
3.3750E-01 3.5717E-01 3.6584E-01 3.7868E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 4.92E-07 4.41E-07 7.45E-07 4.60E-07 4.42E-07 5.24E-07 7.70E-07
4.46E-07
res: 3.92E-07 3.26E-07 5.53E-07 8.34E-07 5.34E-07 6.75E-07 6.98E-07
6.00E-07
res: 1.01E-06 6.53E-07 5.54E-07 7.12E-07 9.68E-07 7.29E-07 4.98E-07
7.68E-07
res: 9.79E-07 7.05E-07 6.78E-07 6.74E-07 4.49E-07 1.33E-06 4.06E-07
8.83E-07
res: 1.12E-06 7.16E-07 5.53E-07 5.99E-07 7.04E-07 1.27E-06 9.24E-07
5.88E-06
ene: -3.34E-01 -2.23E-01 -1.59E-01 -1.46E-01 -9.52E-02 -7.98E-02 -4.83E-02
-3.94E-02
ene: -2.82E-02 -1.58E-02 -9.56E-03 -4.23E-03 5.30E-03 6.73E-03 1.12E-02
1.79E-02
ene: 2.05E-02 2.66E-02 3.28E-02 3.60E-02 4.02E-02 4.69E-02 5.53E-02
5.88E-02
ene: 7.07E-02 8.22E-02 8.84E-02 9.97E-02 1.53E-01 1.63E-01 1.91E-01
2.09E-01
ene: 2.44E-01 2.94E-01 3.11E-01 3.38E-01 3.52E-01 3.86E-01 3.95E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7740
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3396E-01 -2.2328E-01 -1.5886E-01 -1.4608E-01 -9.5207E-02 -7.9784E-02
-4.8261E-02 -3.9447E-02 -2.8208E-02 -1.5774E-02 -9.5631E-03 -4.2323E-03
5.2963E-03 6.7296E-03 1.1237E-02 1.7914E-02 2.0528E-02 2.6588E-02
3.2800E-02 3.5972E-02 4.0235E-02 4.6912E-02 5.5259E-02 5.8791E-02
7.0727E-02 8.2162E-02 8.8382E-02 9.9722E-02 1.5326E-01 1.6299E-01
1.9087E-01 2.0897E-01 2.4377E-01 2.9417E-01 3.1058E-01 3.3790E-01
3.5157E-01 3.8641E-01 3.9490E-01 4.2141E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 5.24E-07 4.05E-07 7.14E-07 7.08E-07 3.93E-07 3.61E-07 5.28E-07
7.52E-07
res: 4.35E-07 3.09E-07 3.67E-07 9.54E-07 7.13E-07 8.05E-07 9.61E-07
6.37E-07
res: 9.87E-07 1.02E-06 7.11E-07 1.37E-06 5.03E-07 1.42E-06 5.91E-07
9.96E-07
res: 9.00E-07 6.93E-07 7.92E-07 8.58E-07 8.85E-07 9.71E-07 5.95E-07
1.07E-06
res: 8.96E-07 6.44E-07 8.92E-07 1.36E-06 1.03E-06 1.31E-06 2.00E-06
2.51E-05
ene: -3.28E-01 -2.33E-01 -1.66E-01 -1.49E-01 -9.44E-02 -6.24E-02 -5.57E-02
-4.70E-02
ene: -1.91E-02 -1.36E-02 -8.79E-03 -2.85E-03 5.45E-03 6.10E-03 7.87E-03
1.77E-02
ene: 2.07E-02 2.50E-02 3.18E-02 3.78E-02 4.16E-02 4.39E-02 5.25E-02
5.95E-02
ene: 7.63E-02 7.81E-02 8.29E-02 1.02E-01 1.50E-01 1.85E-01 2.02E-01
2.21E-01
ene: 2.36E-01 2.85E-01 3.26E-01 3.33E-01 3.49E-01 3.85E-01 3.92E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7752
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2777E-01 -2.3301E-01 -1.6592E-01 -1.4858E-01 -9.4375E-02 -6.2364E-02
-5.5743E-02 -4.7041E-02 -1.9072E-02 -1.3596E-02 -8.7859E-03 -2.8525E-03
5.4458E-03 6.1004E-03 7.8684E-03 1.7700E-02 2.0705E-02 2.4975E-02
3.1751E-02 3.7838E-02 4.1616E-02 4.3868E-02 5.2535E-02 5.9543E-02
7.6322E-02 7.8109E-02 8.2913E-02 1.0188E-01 1.4956E-01 1.8550E-01
2.0191E-01 2.2071E-01 2.3596E-01 2.8521E-01 3.2587E-01 3.3279E-01
3.4903E-01 3.8521E-01 3.9215E-01 4.2069E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 5.30E-07 4.38E-07 8.53E-07 7.42E-07 4.44E-07 3.35E-07 7.34E-07
4.19E-07
res: 4.59E-07 3.08E-07 4.54E-07 6.96E-07 7.45E-07 7.25E-07 7.90E-07
7.93E-07
res: 1.09E-06 1.03E-06 9.81E-07 7.83E-07 1.60E-06 1.31E-06 1.28E-06
1.48E-06
res: 8.06E-07 1.28E-06 5.63E-07 6.48E-07 1.07E-06 1.05E-06 6.10E-07
7.38E-07
res: 6.91E-07 8.62E-07 5.65E-07 1.24E-06 9.39E-07 7.06E-06 7.13E-06
3.72E-06
ene: -3.16E-01 -2.53E-01 -1.67E-01 -1.49E-01 -9.79E-02 -7.09E-02 -4.68E-02
-3.90E-02
ene: -1.89E-02 -1.31E-02 -4.74E-03 -8.96E-04 3.50E-04 4.20E-03 1.23E-02
1.68E-02
ene: 2.04E-02 2.26E-02 3.11E-02 3.63E-02 3.98E-02 4.56E-02 5.04E-02
5.97E-02
ene: 7.01E-02 7.52E-02 9.02E-02 1.23E-01 1.36E-01 2.10E-01 2.12E-01
2.37E-01
ene: 2.43E-01 2.70E-01 3.08E-01 3.29E-01 3.71E-01 3.74E-01 3.94E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7764
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1564E-01 -2.5285E-01 -1.6732E-01 -1.4862E-01 -9.7866E-02 -7.0925E-02
-4.6806E-02 -3.8984E-02 -1.8900E-02 -1.3086E-02 -4.7382E-03 -8.9610E-04
3.5002E-04 4.1979E-03 1.2325E-02 1.6834E-02 2.0441E-02 2.2646E-02
3.1128E-02 3.6307E-02 3.9760E-02 4.5619E-02 5.0380E-02 5.9700E-02
7.0060E-02 7.5200E-02 9.0223E-02 1.2279E-01 1.3551E-01 2.1024E-01
2.1158E-01 2.3689E-01 2.4298E-01 2.7033E-01 3.0768E-01 3.2947E-01
3.7128E-01 3.7448E-01 3.9417E-01 3.9693E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 5.27E-07 4.98E-07 8.79E-07 8.14E-07 5.04E-07 4.28E-07 7.48E-07
5.72E-07
res: 4.87E-07 2.96E-07 6.50E-07 5.66E-07 6.69E-07 5.30E-07 8.94E-07
7.55E-07
res: 1.01E-06 1.23E-06 1.30E-06 1.25E-06 2.03E-06 2.12E-06 1.45E-06
1.63E-06
res: 2.37E-06 1.95E-06 7.51E-07 1.06E-06 6.49E-07 4.96E-07 7.12E-07
7.14E-07
res: 8.64E-07 9.64E-07 7.68E-07 1.09E-06 1.20E-06 1.70E-06 4.60E-06
5.84E-06
ene: -2.98E-01 -2.76E-01 -1.61E-01 -1.53E-01 -9.55E-02 -8.51E-02 -3.83E-02
-2.97E-02
ene: -2.35E-02 -1.85E-02 -3.10E-03 -9.57E-05 3.59E-03 5.00E-03 1.40E-02
1.68E-02
ene: 1.97E-02 2.03E-02 3.13E-02 3.26E-02 4.11E-02 4.27E-02 5.39E-02
5.75E-02
ene: 6.87E-02 7.13E-02 1.04E-01 1.19E-01 1.57E-01 1.96E-01 2.22E-01
2.34E-01
ene: 2.58E-01 2.72E-01 3.10E-01 3.31E-01 3.47E-01 3.66E-01 4.04E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7776
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9812E-01 -2.7637E-01 -1.6123E-01 -1.5312E-01 -9.5463E-02 -8.5079E-02
-3.8340E-02 -2.9737E-02 -2.3476E-02 -1.8496E-02 -3.0995E-03 -9.5666E-05
3.5916E-03 4.9973E-03 1.4032E-02 1.6771E-02 1.9720E-02 2.0342E-02
3.1261E-02 3.2600E-02 4.1054E-02 4.2705E-02 5.3882E-02 5.7506E-02
6.8690E-02 7.1260E-02 1.0397E-01 1.1943E-01 1.5737E-01 1.9624E-01
2.2176E-01 2.3413E-01 2.5768E-01 2.7177E-01 3.1004E-01 3.3132E-01
3.4659E-01 3.6570E-01 4.0365E-01 4.0812E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 5.87E-07 4.49E-07 2.27E-07 4.36E-07 6.64E-07 3.13E-07 4.92E-07
2.55E-07
res: 4.68E-07 4.60E-07 7.16E-07 6.65E-07 5.40E-07 6.74E-07 7.92E-07
6.69E-07
res: 8.09E-07 6.64E-07 4.40E-07 3.37E-07 6.97E-07 5.19E-07 3.61E-07
8.06E-07
res: 9.05E-07 4.86E-07 6.95E-07 8.23E-07 1.09E-06 7.95E-07 8.28E-07
6.81E-07
res: 5.58E-07 7.13E-07 7.03E-07 6.61E-07 5.30E-07 7.12E-07 1.11E-06
1.62E-05
ene: -3.04E-01 -2.00E-01 -1.57E-01 -1.38E-01 -1.04E-01 -7.37E-02 -6.00E-02
-5.72E-02
ene: -3.42E-02 -2.01E-02 -6.31E-03 -3.35E-03 4.23E-03 7.72E-03 1.44E-02
1.71E-02
ene: 1.89E-02 2.12E-02 3.08E-02 3.83E-02 4.50E-02 4.89E-02 5.18E-02
5.91E-02
ene: 6.43E-02 8.25E-02 9.21E-02 1.01E-01 1.25E-01 1.37E-01 1.75E-01
2.01E-01
ene: 2.09E-01 2.40E-01 2.64E-01 2.97E-01 3.09E-01 3.57E-01 3.93E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7788
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0367E-01 -1.9981E-01 -1.5674E-01 -1.3782E-01 -1.0416E-01 -7.3720E-02
-6.0007E-02 -5.7208E-02 -3.4172E-02 -2.0106E-02 -6.3087E-03 -3.3468E-03
4.2342E-03 7.7192E-03 1.4402E-02 1.7092E-02 1.8897E-02 2.1233E-02
3.0764E-02 3.8289E-02 4.5027E-02 4.8925E-02 5.1761E-02 5.9090E-02
6.4308E-02 8.2484E-02 9.2104E-02 1.0143E-01 1.2460E-01 1.3701E-01
1.7453E-01 2.0117E-01 2.0940E-01 2.4011E-01 2.6414E-01 2.9660E-01
3.0918E-01 3.5738E-01 3.9317E-01 4.6319E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 6.08E-07 4.54E-07 2.58E-07 5.15E-07 3.69E-07 2.69E-07 4.58E-07
3.93E-07
res: 4.59E-07 3.60E-07 6.50E-07 6.46E-07 6.77E-07 7.31E-07 8.88E-07
8.89E-07
res: 5.12E-07 6.96E-07 4.74E-07 6.99E-07 8.32E-07 6.95E-07 4.78E-07
7.98E-07
res: 9.57E-07 5.88E-07 5.74E-07 6.72E-07 1.06E-06 9.25E-07 8.51E-07
6.43E-07
res: 8.56E-07 7.61E-07 7.96E-07 4.86E-07 7.05E-07 7.38E-07 1.18E-06
1.42E-06
ene: -2.98E-01 -2.09E-01 -1.56E-01 -1.45E-01 -9.67E-02 -7.21E-02 -6.70E-02
-5.92E-02
ene: -2.15E-02 -1.77E-02 -7.03E-03 -2.15E-03 1.66E-03 6.79E-03 8.65E-03
1.40E-02
ene: 1.86E-02 1.99E-02 3.23E-02 3.92E-02 4.37E-02 4.70E-02 5.04E-02
5.99E-02
ene: 6.75E-02 7.77E-02 8.33E-02 1.07E-01 1.15E-01 1.54E-01 1.71E-01
2.15E-01
ene: 2.24E-01 2.45E-01 2.69E-01 2.83E-01 3.35E-01 3.93E-01 4.01E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7800
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9775E-01 -2.0895E-01 -1.5581E-01 -1.4525E-01 -9.6675E-02 -7.2083E-02
-6.7038E-02 -5.9209E-02 -2.1531E-02 -1.7674E-02 -7.0291E-03 -2.1497E-03
1.6633E-03 6.7935E-03 8.6478E-03 1.4002E-02 1.8606E-02 1.9943E-02
3.2287E-02 3.9234E-02 4.3676E-02 4.6997E-02 5.0359E-02 5.9928E-02
6.7459E-02 7.7687E-02 8.3349E-02 1.0729E-01 1.1466E-01 1.5432E-01
1.7142E-01 2.1516E-01 2.2380E-01 2.4474E-01 2.6915E-01 2.8321E-01
3.3531E-01 3.9298E-01 4.0120E-01 4.1256E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 6.04E-07 4.80E-07 4.11E-07 5.18E-07 4.81E-07 3.93E-07 5.25E-07
3.24E-07
res: 4.18E-07 3.65E-07 5.26E-07 5.17E-07 5.12E-07 9.25E-07 7.44E-07
7.88E-07
res: 6.65E-07 5.84E-07 4.79E-07 1.07E-06 1.05E-06 1.87E-06 7.60E-07
1.11E-06
res: 1.02E-06 9.85E-07 5.65E-07 8.36E-07 5.42E-07 8.25E-07 8.19E-07
7.77E-07
res: 8.52E-07 6.65E-07 7.58E-07 6.98E-07 8.85E-07 9.79E-07 2.26E-06
2.00E-06
ene: -2.86E-01 -2.27E-01 -1.54E-01 -1.47E-01 -8.83E-02 -7.81E-02 -7.52E-02
-4.79E-02
ene: -2.17E-02 -1.49E-02 -6.79E-03 -4.07E-03 -2.01E-03 3.17E-03 7.92E-03
1.08E-02
ene: 1.67E-02 1.99E-02 3.18E-02 3.49E-02 4.48E-02 4.68E-02 5.01E-02
5.89E-02
ene: 6.97E-02 7.50E-02 8.15E-02 1.02E-01 1.31E-01 1.63E-01 1.77E-01
2.07E-01
ene: 2.31E-01 2.56E-01 2.85E-01 3.21E-01 3.49E-01 3.75E-01 4.13E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7812
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8618E-01 -2.2723E-01 -1.5399E-01 -1.4741E-01 -8.8310E-02 -7.8074E-02
-7.5172E-02 -4.7897E-02 -2.1710E-02 -1.4857E-02 -6.7895E-03 -4.0699E-03
-2.0050E-03 3.1696E-03 7.9183E-03 1.0820E-02 1.6712E-02 1.9933E-02
3.1755E-02 3.4857E-02 4.4799E-02 4.6792E-02 5.0064E-02 5.8884E-02
6.9700E-02 7.5016E-02 8.1512E-02 1.0188E-01 1.3134E-01 1.6264E-01
1.7653E-01 2.0722E-01 2.3148E-01 2.5642E-01 2.8470E-01 3.2051E-01
3.4882E-01 3.7451E-01 4.1300E-01 4.1524E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 5.89E-07 5.38E-07 5.59E-07 5.54E-07 5.27E-07 5.27E-07 4.04E-07
4.09E-07
res: 2.53E-07 2.61E-07 4.45E-07 4.90E-07 6.97E-07 7.23E-07 6.57E-07
8.59E-07
res: 7.44E-07 5.37E-07 7.73E-07 1.06E-06 1.45E-06 1.49E-06 9.22E-07
1.18E-06
res: 1.30E-06 1.37E-06 1.04E-06 9.23E-07 6.36E-07 8.64E-07 6.97E-07
5.94E-07
res: 7.72E-07 7.07E-07 1.02E-06 1.11E-06 1.34E-06 1.57E-06 1.26E-06
2.59E-05
ene: -2.70E-01 -2.49E-01 -1.51E-01 -1.48E-01 -8.87E-02 -8.59E-02 -6.15E-02
-4.06E-02
ene: -3.56E-02 -2.69E-02 -5.33E-03 -4.50E-03 3.42E-03 6.92E-03 8.53E-03
1.12E-02
ene: 1.44E-02 1.65E-02 3.02E-02 3.07E-02 4.52E-02 4.61E-02 5.36E-02
5.68E-02
ene: 7.21E-02 7.52E-02 8.37E-02 9.14E-02 1.58E-01 1.69E-01 1.81E-01
1.95E-01
ene: 2.31E-01 2.52E-01 3.19E-01 3.43E-01 3.60E-01 3.74E-01 3.89E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7824
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6956E-01 -2.4909E-01 -1.5058E-01 -1.4792E-01 -8.8719E-02 -8.5911E-02
-6.1480E-02 -4.0568E-02 -3.5612E-02 -2.6908E-02 -5.3321E-03 -4.5023E-03
3.4161E-03 6.9198E-03 8.5279E-03 1.1182E-02 1.4390E-02 1.6529E-02
3.0229E-02 3.0734E-02 4.5203E-02 4.6124E-02 5.3550E-02 5.6755E-02
7.2149E-02 7.5217E-02 8.3747E-02 9.1370E-02 1.5773E-01 1.6946E-01
1.8069E-01 1.9484E-01 2.3125E-01 2.5249E-01 3.1918E-01 3.4347E-01
3.6036E-01 3.7445E-01 3.8893E-01 4.2873E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 6.09E-07 5.75E-07 4.28E-07 3.59E-07 5.37E-07 3.76E-07 5.95E-07
4.51E-07
res: 6.11E-07 3.34E-07 5.85E-07 6.89E-07 6.76E-07 8.43E-07 8.35E-07
7.53E-07
res: 4.08E-07 5.47E-07 3.47E-07 4.84E-07 4.56E-07 9.33E-07 7.47E-07
4.51E-07
res: 3.64E-07 5.10E-07 9.11E-07 7.83E-07 1.17E-06 1.20E-06 7.00E-07
4.71E-07
res: 7.03E-07 7.14E-07 7.39E-07 7.08E-07 4.53E-07 5.84E-07 1.14E-06
8.31E-06
ene: -2.60E-01 -2.06E-01 -1.68E-01 -1.40E-01 -8.31E-02 -7.88E-02 -7.52E-02
-4.71E-02
ene: -3.78E-02 -2.74E-02 -1.90E-02 -7.59E-03 5.78E-03 8.40E-03 1.79E-02
1.96E-02
ene: 2.90E-02 3.22E-02 3.65E-02 3.98E-02 4.88E-02 5.07E-02 5.53E-02
5.78E-02
ene: 6.16E-02 6.30E-02 8.50E-02 8.79E-02 1.03E-01 1.16E-01 1.83E-01
2.07E-01
ene: 2.11E-01 2.24E-01 2.40E-01 2.55E-01 2.68E-01 2.99E-01 4.25E-01
4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7836
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6005E-01 -2.0637E-01 -1.6822E-01 -1.4028E-01 -8.3053E-02 -7.8804E-02
-7.5215E-02 -4.7089E-02 -3.7827E-02 -2.7399E-02 -1.9022E-02 -7.5869E-03
5.7781E-03 8.4040E-03 1.7887E-02 1.9628E-02 2.8979E-02 3.2173E-02
3.6536E-02 3.9754E-02 4.8777E-02 5.0745E-02 5.5289E-02 5.7774E-02
6.1560E-02 6.2955E-02 8.5023E-02 8.7934E-02 1.0309E-01 1.1559E-01
1.8275E-01 2.0703E-01 2.1118E-01 2.2403E-01 2.4028E-01 2.5506E-01
2.6771E-01 2.9916E-01 4.2537E-01 4.6955E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 6.27E-07 5.52E-07 4.20E-07 3.72E-07 4.57E-07 4.83E-07 5.32E-07
4.94E-07
res: 3.07E-07 6.83E-07 5.07E-07 6.35E-07 6.14E-07 9.87E-07 8.24E-07
8.07E-07
res: 5.94E-07 4.34E-07 6.42E-07 4.65E-07 4.73E-07 6.48E-07 7.12E-07
6.92E-07
res: 5.62E-07 4.23E-07 6.19E-07 7.67E-07 9.57E-07 9.74E-07 7.44E-07
7.79E-07
res: 7.41E-07 7.80E-07 8.10E-07 7.83E-07 6.21E-07 8.87E-07 1.66E-06
2.38E-06
ene: -2.55E-01 -2.02E-01 -1.76E-01 -1.47E-01 -8.76E-02 -7.52E-02 -6.98E-02
-5.50E-02
ene: -2.92E-02 -2.77E-02 -1.69E-02 -9.48E-03 2.80E-03 6.51E-03 1.12E-02
1.36E-02
ene: 2.76E-02 3.07E-02 3.51E-02 4.23E-02 4.93E-02 5.30E-02 5.58E-02
5.82E-02
ene: 6.02E-02 6.55E-02 7.40E-02 8.16E-02 1.17E-01 1.32E-01 1.70E-01
1.92E-01
ene: 2.16E-01 2.26E-01 2.50E-01 2.88E-01 2.93E-01 3.40E-01 4.28E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7848
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5459E-01 -2.0185E-01 -1.7645E-01 -1.4667E-01 -8.7592E-02 -7.5205E-02
-6.9777E-02 -5.5040E-02 -2.9216E-02 -2.7676E-02 -1.6934E-02 -9.4770E-03
2.7970E-03 6.5088E-03 1.1159E-02 1.3569E-02 2.7623E-02 3.0703E-02
3.5068E-02 4.2286E-02 4.9275E-02 5.3048E-02 5.5757E-02 5.8172E-02
6.0187E-02 6.5525E-02 7.3972E-02 8.1644E-02 1.1707E-01 1.3159E-01
1.6986E-01 1.9208E-01 2.1606E-01 2.2560E-01 2.5042E-01 2.8751E-01
2.9298E-01 3.4012E-01 4.2822E-01 4.4301E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 6.14E-07 4.98E-07 4.65E-07 3.77E-07 4.60E-07 6.43E-07 4.47E-07
7.05E-07
res: 3.48E-07 4.45E-07 4.29E-07 5.39E-07 8.90E-07 8.85E-07 7.55E-07
8.03E-07
res: 6.75E-07 5.18E-07 7.41E-07 5.07E-07 6.07E-07 1.05E-06 9.97E-07
9.80E-07
res: 9.06E-07 5.85E-07 6.62E-07 8.05E-07 6.02E-07 8.02E-07 7.56E-07
7.21E-07
res: 8.20E-07 9.79E-07 8.42E-07 9.24E-07 8.97E-07 1.92E-06 1.38E-06
5.02E-06
ene: -2.44E-01 -1.93E-01 -1.92E-01 -1.56E-01 -8.88E-02 -7.35E-02 -6.42E-02
-5.98E-02
ene: -2.94E-02 -1.93E-02 -1.54E-02 -1.16E-02 -7.58E-04 2.97E-03 6.25E-03
9.36E-03
ene: 2.34E-02 2.62E-02 3.02E-02 3.96E-02 4.97E-02 5.32E-02 5.50E-02
5.90E-02
ene: 6.27E-02 6.72E-02 7.06E-02 7.61E-02 1.35E-01 1.43E-01 1.59E-01
1.77E-01
ene: 2.21E-01 2.49E-01 2.82E-01 3.25E-01 3.37E-01 3.85E-01 3.90E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7860
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4401E-01 -1.9334E-01 -1.9199E-01 -1.5649E-01 -8.8803E-02 -7.3482E-02
-6.4248E-02 -5.9841E-02 -2.9377E-02 -1.9305E-02 -1.5351E-02 -1.1558E-02
-7.5787E-04 2.9724E-03 6.2516E-03 9.3619E-03 2.3364E-02 2.6186E-02
3.0194E-02 3.9606E-02 4.9736E-02 5.3198E-02 5.5045E-02 5.9025E-02
6.2683E-02 6.7250E-02 7.0598E-02 7.6058E-02 1.3544E-01 1.4290E-01
1.5865E-01 1.7682E-01 2.2125E-01 2.4859E-01 2.8165E-01 3.2487E-01
3.3682E-01 3.8483E-01 3.8999E-01 4.2253E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 5.66E-07 5.05E-07 4.64E-07 4.58E-07 6.11E-07 6.90E-07 5.50E-07
7.61E-07
res: 2.76E-07 3.27E-07 3.42E-07 3.60E-07 8.21E-07 7.52E-07 8.19E-07
8.37E-07
res: 8.05E-07 7.02E-07 9.77E-07 4.61E-07 8.35E-07 8.96E-07 1.24E-06
1.26E-06
res: 1.27E-06 9.94E-07 1.12E-06 1.11E-06 6.57E-07 7.40E-07 6.90E-07
7.05E-07
res: 8.36E-07 8.58E-07 1.30E-06 1.54E-06 1.21E-06 1.55E-06 5.05E-06
6.63E-06
ene: -2.29E-01 -2.11E-01 -1.82E-01 -1.69E-01 -8.52E-02 -7.86E-02 -6.08E-02
-5.91E-02
ene: -2.72E-02 -2.17E-02 -1.13E-02 -1.06E-02 -4.98E-04 1.27E-03 2.03E-03
6.54E-03
ene: 2.08E-02 2.20E-02 2.74E-02 3.15E-02 5.07E-02 5.18E-02 5.70E-02
5.89E-02
ene: 6.50E-02 6.67E-02 7.22E-02 7.35E-02 1.46E-01 1.48E-01 1.54E-01
1.64E-01
ene: 2.48E-01 2.86E-01 2.92E-01 3.34E-01 3.62E-01 3.86E-01 4.04E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7872
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2900E-01 -2.1090E-01 -1.8167E-01 -1.6869E-01 -8.5216E-02 -7.8569E-02
-6.0820E-02 -5.9084E-02 -2.7189E-02 -2.1701E-02 -1.1271E-02 -1.0572E-02
-4.9757E-04 1.2709E-03 2.0332E-03 6.5375E-03 2.0754E-02 2.2007E-02
2.7384E-02 3.1526E-02 5.0691E-02 5.1830E-02 5.7029E-02 5.8915E-02
6.5000E-02 6.6723E-02 7.2203E-02 7.3460E-02 1.4630E-01 1.4786E-01
1.5437E-01 1.6370E-01 2.4817E-01 2.8561E-01 2.9209E-01 3.3377E-01
3.6203E-01 3.8561E-01 4.0352E-01 4.1202E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 4.15E-07 5.54E-07 7.10E-07 6.52E-07 4.03E-07 4.33E-07 6.54E-07
5.35E-07
res: 4.19E-07 6.08E-07 4.33E-07 9.63E-07 7.47E-07 6.98E-07 7.66E-07
6.47E-07
res: 9.70E-07 6.32E-07 5.82E-07 8.65E-07 8.82E-07 1.37E-06 8.01E-07
3.51E-07
res: 1.12E-06 8.68E-07 8.14E-07 5.00E-07 7.83E-07 5.14E-07 6.41E-07
8.00E-07
res: 1.11E-06 1.15E-06 1.59E-06 1.69E-06 9.58E-07 3.22E-06 2.23E-06
4.02E-05
ene: -3.44E-01 -2.52E-01 -1.67E-01 -1.45E-01 -1.07E-01 -6.97E-02 -4.68E-02
-2.29E-02
ene: -1.85E-02 -1.71E-02 -1.13E-02 -3.74E-03 4.60E-04 6.90E-03 1.56E-02
1.94E-02
ene: 2.64E-02 3.17E-02 3.47E-02 3.75E-02 4.47E-02 4.82E-02 5.01E-02
5.77E-02
ene: 7.17E-02 8.26E-02 9.31E-02 1.04E-01 1.57E-01 2.00E-01 2.10E-01
2.64E-01
ene: 2.88E-01 2.96E-01 3.15E-01 3.24E-01 3.72E-01 3.85E-01 3.95E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7884
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4403E-01 -2.5239E-01 -1.6724E-01 -1.4461E-01 -1.0684E-01 -6.9650E-02
-4.6804E-02 -2.2867E-02 -1.8469E-02 -1.7129E-02 -1.1289E-02 -3.7445E-03
4.5954E-04 6.9025E-03 1.5567E-02 1.9415E-02 2.6428E-02 3.1733E-02
3.4708E-02 3.7499E-02 4.4748E-02 4.8183E-02 5.0109E-02 5.7699E-02
7.1712E-02 8.2617E-02 9.3134E-02 1.0430E-01 1.5702E-01 2.0037E-01
2.1029E-01 2.6363E-01 2.8835E-01 2.9574E-01 3.1455E-01 3.2350E-01
3.7151E-01 3.8454E-01 3.9458E-01 4.0743E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 4.64E-07 4.96E-07 6.87E-07 8.06E-07 2.92E-07 4.85E-07 5.35E-07
5.23E-07
res: 4.85E-07 7.91E-07 4.54E-07 6.13E-07 4.93E-07 8.60E-07 9.54E-07
5.78E-07
res: 1.31E-06 9.91E-07 7.76E-07 1.03E-06 8.42E-07 1.16E-06 9.82E-07
8.02E-07
res: 1.35E-06 8.56E-07 1.06E-06 3.63E-07 5.20E-07 1.03E-06 7.71E-07
7.66E-07
res: 1.99E-06 1.37E-06 1.41E-06 9.60E-07 1.44E-06 1.50E-06 3.25E-06
6.19E-05
ene: -3.38E-01 -2.55E-01 -1.90E-01 -1.45E-01 -1.01E-01 -6.02E-02 -4.95E-02
-2.18E-02
ene: -1.78E-02 -1.18E-02 -7.80E-03 -2.51E-03 1.20E-04 6.35E-03 1.56E-02
2.03E-02
ene: 2.56E-02 3.14E-02 3.39E-02 3.80E-02 4.34E-02 4.85E-02 5.10E-02
5.61E-02
ene: 6.90E-02 7.87E-02 9.97E-02 1.14E-01 1.61E-01 2.09E-01 2.28E-01
2.57E-01
ene: 2.85E-01 2.91E-01 3.09E-01 3.18E-01 3.52E-01 3.72E-01 3.85E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7896
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3781E-01 -2.5472E-01 -1.9021E-01 -1.4546E-01 -1.0064E-01 -6.0219E-02
-4.9472E-02 -2.1846E-02 -1.7789E-02 -1.1761E-02 -7.8042E-03 -2.5070E-03
1.1991E-04 6.3455E-03 1.5612E-02 2.0330E-02 2.5590E-02 3.1356E-02
3.3919E-02 3.7962E-02 4.3375E-02 4.8472E-02 5.0985E-02 5.6063E-02
6.8981E-02 7.8747E-02 9.9667E-02 1.1407E-01 1.6118E-01 2.0862E-01
2.2781E-01 2.5679E-01 2.8502E-01 2.9130E-01 3.0934E-01 3.1842E-01
3.5224E-01 3.7233E-01 3.8531E-01 4.0947E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 4.17E-07 2.61E-07 8.10E-07 8.43E-07 4.11E-07 4.47E-07 5.41E-07
3.44E-07
res: 6.25E-07 6.22E-07 3.59E-07 5.84E-07 4.00E-07 8.10E-07 7.68E-07
9.67E-07
res: 1.10E-06 6.55E-07 1.02E-06 1.68E-06 7.70E-07 9.99E-07 1.21E-06
1.13E-06
res: 1.41E-06 1.01E-06 6.57E-07 3.32E-07 6.50E-07 7.36E-07 6.22E-07
7.02E-07
res: 1.20E-06 1.24E-06 1.15E-06 5.93E-07 1.65E-06 2.62E-06 1.47E-06
4.52E-06
ene: -3.26E-01 -2.66E-01 -2.00E-01 -1.60E-01 -9.66E-02 -6.14E-02 -3.81E-02
-1.91E-02
ene: -1.48E-02 -8.04E-03 -6.13E-03 -2.06E-03 1.28E-03 1.04E-02 1.45E-02
2.04E-02
ene: 2.58E-02 3.13E-02 3.15E-02 3.93E-02 4.02E-02 4.93E-02 5.09E-02
5.49E-02
ene: 6.61E-02 6.93E-02 1.18E-01 1.31E-01 1.80E-01 1.98E-01 2.49E-01
2.54E-01
ene: 2.80E-01 2.91E-01 2.98E-01 3.06E-01 3.34E-01 3.56E-01 3.77E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7908
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2563E-01 -2.6639E-01 -2.0000E-01 -1.5953E-01 -9.6560E-02 -6.1442E-02
-3.8112E-02 -1.9135E-02 -1.4787E-02 -8.0434E-03 -6.1302E-03 -2.0553E-03
1.2822E-03 1.0435E-02 1.4461E-02 2.0385E-02 2.5791E-02 3.1304E-02
3.1501E-02 3.9322E-02 4.0239E-02 4.9319E-02 5.0949E-02 5.4865E-02
6.6107E-02 6.9273E-02 1.1794E-01 1.3117E-01 1.7982E-01 1.9804E-01
2.4937E-01 2.5407E-01 2.7995E-01 2.9142E-01 2.9791E-01 3.0564E-01
3.3358E-01 3.5568E-01 3.7730E-01 3.9703E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 3.46E-07 2.86E-07 8.47E-07 8.95E-07 4.42E-07 4.16E-07 4.40E-07
3.26E-07
res: 6.44E-07 3.50E-07 8.43E-07 7.18E-07 5.01E-07 6.88E-07 8.85E-07
9.32E-07
res: 1.09E-06 9.12E-07 1.24E-06 8.55E-07 1.91E-06 1.95E-06 1.23E-06
1.53E-06
res: 1.58E-06 1.09E-06 6.49E-07 3.78E-07 4.71E-07 7.24E-07 1.06E-06
6.98E-07
res: 6.48E-07 4.77E-07 1.70E-06 1.46E-06 1.80E-06 1.85E-06 6.38E-06
1.47E-05
ene: -3.08E-01 -2.87E-01 -1.93E-01 -1.78E-01 -8.77E-02 -7.52E-02 -2.11E-02
-1.58E-02
ene: -1.33E-02 -1.23E-02 -5.86E-03 -3.24E-03 6.91E-03 1.17E-02 1.58E-02
1.83E-02
ene: 2.77E-02 2.99E-02 3.26E-02 3.60E-02 4.17E-02 4.55E-02 5.23E-02
5.45E-02
ene: 6.34E-02 6.39E-02 1.50E-01 1.53E-01 1.76E-01 1.84E-01 2.47E-01
2.57E-01
ene: 2.79E-01 2.84E-01 2.98E-01 3.01E-01 3.30E-01 3.45E-01 3.73E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7920
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0818E-01 -2.8702E-01 -1.9319E-01 -1.7773E-01 -8.7657E-02 -7.5219E-02
-2.1098E-02 -1.5827E-02 -1.3288E-02 -1.2303E-02 -5.8576E-03 -3.2395E-03
6.9103E-03 1.1728E-02 1.5761E-02 1.8341E-02 2.7706E-02 2.9908E-02
3.2571E-02 3.5991E-02 4.1670E-02 4.5546E-02 5.2289E-02 5.4455E-02
6.3380E-02 6.3950E-02 1.4978E-01 1.5250E-01 1.7556E-01 1.8418E-01
2.4728E-01 2.5678E-01 2.7925E-01 2.8409E-01 2.9781E-01 3.0110E-01
3.2980E-01 3.4539E-01 3.7257E-01 3.9995E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 5.13E-07 5.12E-07 5.78E-07 4.44E-07 3.66E-07 4.89E-07 7.27E-07
6.45E-07
res: 4.75E-07 3.90E-07 3.15E-07 8.81E-07 5.22E-07 5.81E-07 7.44E-07
4.68E-07
res: 8.31E-07 6.92E-07 9.52E-07 1.06E-06 1.75E-06 6.99E-07 5.86E-07
6.51E-07
res: 7.03E-07 7.43E-07 7.77E-07 1.03E-06 4.63E-07 8.75E-07 7.64E-07
9.15E-07
res: 1.18E-06 1.04E-06 8.59E-07 9.06E-07 6.81E-07 9.40E-07 1.34E-06
2.32E-05
ene: -3.29E-01 -2.39E-01 -1.56E-01 -1.39E-01 -1.02E-01 -6.00E-02 -5.18E-02
-3.71E-02
ene: -3.10E-02 -2.48E-02 -1.39E-02 -4.06E-03 4.58E-03 8.78E-03 1.25E-02
1.58E-02
ene: 2.42E-02 2.48E-02 2.81E-02 3.78E-02 4.50E-02 4.96E-02 5.27E-02
5.60E-02
ene: 7.89E-02 8.15E-02 8.74E-02 9.77E-02 1.50E-01 1.68E-01 2.05E-01
2.15E-01
ene: 2.50E-01 2.85E-01 3.04E-01 3.21E-01 3.59E-01 3.70E-01 3.90E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7932
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2867E-01 -2.3940E-01 -1.5628E-01 -1.3889E-01 -1.0219E-01 -6.0017E-02
-5.1805E-02 -3.7123E-02 -3.0979E-02 -2.4848E-02 -1.3868E-02 -4.0642E-03
4.5751E-03 8.7751E-03 1.2516E-02 1.5767E-02 2.4215E-02 2.4844E-02
2.8090E-02 3.7761E-02 4.4969E-02 4.9610E-02 5.2742E-02 5.5992E-02
7.8917E-02 8.1480E-02 8.7407E-02 9.7713E-02 1.4951E-01 1.6821E-01
2.0486E-01 2.1525E-01 2.5020E-01 2.8547E-01 3.0425E-01 3.2059E-01
3.5922E-01 3.7031E-01 3.8988E-01 4.2494E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 5.36E-07 4.52E-07 6.13E-07 5.48E-07 3.64E-07 5.40E-07 4.59E-07
7.11E-07
res: 5.83E-07 5.29E-07 3.68E-07 7.18E-07 7.93E-07 8.07E-07 7.95E-07
7.25E-07
res: 8.08E-07 1.01E-06 9.95E-07 1.34E-06 7.15E-07 1.38E-06 7.52E-07
1.39E-06
res: 7.31E-07 6.90E-07 7.50E-07 9.92E-07 8.77E-07 9.30E-07 7.31E-07
7.93E-07
res: 8.98E-07 8.42E-07 9.19E-07 3.07E-06 7.45E-07 1.42E-06 1.75E-05
3.75E-05
ene: -3.23E-01 -2.42E-01 -1.78E-01 -1.40E-01 -9.12E-02 -6.15E-02 -5.31E-02
-4.02E-02
ene: -2.28E-02 -1.79E-02 -1.00E-02 -3.14E-03 2.54E-03 5.74E-03 1.03E-02
1.66E-02
ene: 2.35E-02 2.56E-02 3.18E-02 3.74E-02 4.53E-02 4.73E-02 5.17E-02
5.63E-02
ene: 7.29E-02 8.64E-02 8.91E-02 1.03E-01 1.57E-01 1.63E-01 1.96E-01
2.36E-01
ene: 2.52E-01 2.75E-01 3.20E-01 3.39E-01 3.45E-01 3.75E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7944
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2258E-01 -2.4188E-01 -1.7781E-01 -1.3997E-01 -9.1159E-02 -6.1526E-02
-5.3122E-02 -4.0241E-02 -2.2825E-02 -1.7903E-02 -1.0048E-02 -3.1398E-03
2.5411E-03 5.7372E-03 1.0257E-02 1.6613E-02 2.3538E-02 2.5617E-02
3.1818E-02 3.7366E-02 4.5338E-02 4.7309E-02 5.1660E-02 5.6260E-02
7.2933E-02 8.6418E-02 8.9136E-02 1.0303E-01 1.5658E-01 1.6302E-01
1.9604E-01 2.3565E-01 2.5191E-01 2.7466E-01 3.1968E-01 3.3929E-01
3.4453E-01 3.7515E-01 3.9510E-01 4.0365E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 5.21E-07 4.01E-07 8.50E-07 6.78E-07 4.38E-07 4.25E-07 5.00E-07
5.82E-07
res: 5.67E-07 5.34E-07 5.24E-07 7.85E-07 6.45E-07 6.77E-07 7.18E-07
9.53E-07
res: 9.77E-07 1.42E-06 1.43E-06 9.83E-07 9.95E-07 1.21E-06 1.22E-06
1.85E-06
res: 1.03E-06 8.91E-07 8.13E-07 5.30E-07 1.22E-06 1.11E-06 6.00E-07
6.09E-07
res: 7.49E-07 1.57E-06 1.07E-06 1.24E-06 7.46E-07 1.58E-06 8.16E-06
9.02E-06
ene: -3.11E-01 -2.53E-01 -1.87E-01 -1.51E-01 -8.69E-02 -6.42E-02 -4.60E-02
-3.78E-02
ene: -2.08E-02 -1.35E-02 -5.63E-03 -1.76E-03 -4.89E-04 5.10E-03 1.32E-02
1.65E-02
ene: 2.24E-02 2.71E-02 3.22E-02 3.71E-02 4.15E-02 4.58E-02 5.18E-02
5.73E-02
ene: 6.86E-02 7.91E-02 9.90E-02 1.24E-01 1.42E-01 1.84E-01 1.99E-01
2.25E-01
ene: 2.64E-01 2.85E-01 3.11E-01 3.30E-01 3.54E-01 3.80E-01 3.84E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7956
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1067E-01 -2.5326E-01 -1.8720E-01 -1.5149E-01 -8.6896E-02 -6.4237E-02
-4.5959E-02 -3.7844E-02 -2.0786E-02 -1.3496E-02 -5.6305E-03 -1.7643E-03
-4.8880E-04 5.1003E-03 1.3203E-02 1.6496E-02 2.2442E-02 2.7139E-02
3.2200E-02 3.7085E-02 4.1542E-02 4.5762E-02 5.1832E-02 5.7346E-02
6.8649E-02 7.9143E-02 9.9001E-02 1.2353E-01 1.4244E-01 1.8359E-01
1.9870E-01 2.2521E-01 2.6423E-01 2.8503E-01 3.1064E-01 3.2969E-01
3.5369E-01 3.7967E-01 3.8421E-01 3.9937E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 5.00E-07 4.58E-07 8.81E-07 8.02E-07 4.11E-07 3.65E-07 7.26E-07
4.62E-07
res: 4.90E-07 5.38E-07 6.25E-07 6.77E-07 4.84E-07 5.65E-07 8.78E-07
7.59E-07
res: 9.76E-07 1.07E-06 2.11E-06 9.66E-07 1.87E-06 1.74E-06 1.47E-06
1.64E-06
res: 1.97E-06 1.08E-06 9.61E-07 1.04E-06 6.42E-07 6.61E-07 6.11E-07
7.02E-07
res: 8.06E-07 9.87E-07 7.35E-07 8.62E-07 1.95E-06 1.42E-06 1.89E-04
2.28E-04
ene: -2.94E-01 -2.73E-01 -1.81E-01 -1.67E-01 -8.12E-02 -7.28E-02 -3.61E-02
-3.21E-02
ene: -2.29E-02 -1.85E-02 -3.90E-03 -3.27E-03 3.44E-03 7.06E-03 1.66E-02
1.77E-02
ene: 2.24E-02 2.63E-02 3.11E-02 3.45E-02 4.08E-02 4.22E-02 5.44E-02
5.67E-02
ene: 6.86E-02 7.25E-02 1.12E-01 1.26E-01 1.57E-01 1.87E-01 2.05E-01
2.17E-01
ene: 2.64E-01 2.80E-01 3.05E-01 3.33E-01 3.52E-01 3.63E-01 4.01E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7968
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9366E-01 -2.7313E-01 -1.8119E-01 -1.6728E-01 -8.1221E-02 -7.2807E-02
-3.6086E-02 -3.2066E-02 -2.2927E-02 -1.8478E-02 -3.8997E-03 -3.2661E-03
3.4405E-03 7.0604E-03 1.6560E-02 1.7664E-02 2.2426E-02 2.6274E-02
3.1073E-02 3.4532E-02 4.0778E-02 4.2153E-02 5.4362E-02 5.6668E-02
6.8555E-02 7.2503E-02 1.1163E-01 1.2644E-01 1.5681E-01 1.8681E-01
2.0523E-01 2.1748E-01 2.6388E-01 2.8024E-01 3.0478E-01 3.3316E-01
3.5211E-01 3.6251E-01 4.0124E-01 4.0600E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 5.79E-07 4.83E-07 3.08E-07 4.32E-07 7.61E-07 3.17E-07 4.93E-07
3.76E-07
res: 5.47E-07 5.82E-07 4.95E-07 8.05E-07 5.88E-07 3.93E-07 8.18E-07
7.11E-07
res: 5.15E-07 8.62E-07 8.26E-07 7.77E-07 7.13E-07 7.57E-07 5.40E-07
8.09E-07
res: 8.37E-07 4.80E-07 6.94E-07 8.10E-07 6.62E-07 9.67E-07 7.02E-07
6.31E-07
res: 8.85E-07 8.81E-07 6.61E-07 6.64E-07 8.24E-07 1.02E-06 1.76E-06
4.32E-06
ene: -2.99E-01 -2.14E-01 -1.52E-01 -1.39E-01 -9.88E-02 -7.63E-02 -6.37E-02
-4.91E-02
ene: -2.63E-02 -2.50E-02 -1.19E-02 -2.05E-03 4.69E-03 4.89E-03 1.33E-02
1.65E-02
ene: 1.97E-02 2.47E-02 2.70E-02 4.18E-02 4.31E-02 4.89E-02 5.35E-02
5.64E-02
ene: 7.15E-02 7.68E-02 8.91E-02 1.00E-01 1.17E-01 1.41E-01 1.95E-01
2.03E-01
ene: 2.26E-01 2.38E-01 2.62E-01 2.78E-01 3.35E-01 3.46E-01 3.85E-01
4.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7980
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9861E-01 -2.1440E-01 -1.5238E-01 -1.3870E-01 -9.8838E-02 -7.6346E-02
-6.3653E-02 -4.9057E-02 -2.6279E-02 -2.5033E-02 -1.1861E-02 -2.0516E-03
4.6918E-03 4.8863E-03 1.3289E-02 1.6466E-02 1.9743E-02 2.4738E-02
2.7027E-02 4.1820E-02 4.3050E-02 4.8851E-02 5.3541E-02 5.6429E-02
7.1494E-02 7.6814E-02 8.9074E-02 1.0041E-01 1.1743E-01 1.4076E-01
1.9488E-01 2.0259E-01 2.2612E-01 2.3808E-01 2.6173E-01 2.7819E-01
3.3529E-01 3.4623E-01 3.8518E-01 4.4652E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 5.99E-07 4.56E-07 5.04E-07 4.75E-07 5.67E-07 3.32E-07 4.26E-07
4.18E-07
res: 5.46E-07 5.08E-07 4.30E-07 7.92E-07 7.01E-07 5.46E-07 7.24E-07
8.30E-07
res: 5.86E-07 9.16E-07 6.44E-07 1.01E-06 1.51E-06 1.16E-06 5.95E-07
7.62E-07
res: 8.95E-07 6.24E-07 7.19E-07 5.25E-07 8.60E-07 8.35E-07 7.16E-07
6.93E-07
res: 9.23E-07 1.02E-06 8.10E-07 5.99E-07 8.11E-07 9.67E-07 2.52E-06
1.00E-04
ene: -2.93E-01 -2.17E-01 -1.59E-01 -1.47E-01 -9.27E-02 -7.64E-02 -6.48E-02
-5.29E-02
ene: -2.43E-02 -1.85E-02 -1.02E-02 -2.26E-04 2.03E-03 4.75E-03 8.87E-03
1.64E-02
ene: 1.89E-02 2.46E-02 2.90E-02 4.11E-02 4.51E-02 4.71E-02 5.07E-02
5.67E-02
ene: 6.98E-02 7.79E-02 8.37E-02 1.07E-01 1.17E-01 1.53E-01 1.84E-01
2.01E-01
ene: 2.21E-01 2.59E-01 2.89E-01 3.04E-01 3.14E-01 3.56E-01 3.98E-01
4.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7992
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9280E-01 -2.1716E-01 -1.5916E-01 -1.4689E-01 -9.2668E-02 -7.6389E-02
-6.4850E-02 -5.2903E-02 -2.4342E-02 -1.8502E-02 -1.0215E-02 -2.2605E-04
2.0278E-03 4.7495E-03 8.8720E-03 1.6399E-02 1.8909E-02 2.4565E-02
2.8979E-02 4.1057E-02 4.5135E-02 4.7119E-02 5.0666E-02 5.6665E-02
6.9809E-02 7.7864E-02 8.3704E-02 1.0747E-01 1.1717E-01 1.5260E-01
1.8385E-01 2.0059E-01 2.2123E-01 2.5937E-01 2.8851E-01 3.0376E-01
3.1356E-01 3.5628E-01 3.9802E-01 4.3080E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 5.98E-07 4.62E-07 5.99E-07 4.41E-07 5.34E-07 4.59E-07 4.91E-07
3.59E-07
res: 4.71E-07 5.40E-07 3.84E-07 6.70E-07 7.51E-07 7.28E-07 6.85E-07
4.69E-07
res: 1.08E-06 7.50E-07 5.24E-07 1.23E-06 1.43E-06 1.52E-06 1.26E-06
1.16E-06
res: 1.01E-06 6.08E-07 7.97E-07 6.13E-07 7.11E-07 7.70E-07 6.87E-07
7.35E-07
res: 8.52E-07 6.96E-07 1.21E-06 8.22E-07 9.97E-07 7.62E-07 1.36E-06
1.17E-06
ene: -2.81E-01 -2.28E-01 -1.66E-01 -1.49E-01 -9.57E-02 -8.13E-02 -5.69E-02
-5.02E-02
ene: -2.92E-02 -1.48E-02 -5.59E-03 -1.71E-03 -3.49E-04 1.47E-03 1.20E-02
1.44E-02
ene: 1.84E-02 2.40E-02 2.87E-02 3.75E-02 4.51E-02 4.63E-02 5.11E-02
5.65E-02
ene: 6.68E-02 7.61E-02 8.69E-02 1.06E-01 1.31E-01 1.54E-01 1.84E-01
2.08E-01
ene: 2.26E-01 2.74E-01 2.96E-01 3.28E-01 3.38E-01 3.67E-01 3.84E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8004
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8148E-01 -2.2792E-01 -1.6613E-01 -1.4909E-01 -9.5723E-02 -8.1340E-02
-5.6894E-02 -5.0214E-02 -2.9210E-02 -1.4820E-02 -5.5924E-03 -1.7101E-03
-3.4862E-04 1.4713E-03 1.2048E-02 1.4409E-02 1.8397E-02 2.3958E-02
2.8657E-02 3.7474E-02 4.5063E-02 4.6279E-02 5.1101E-02 5.6461E-02
6.6787E-02 7.6102E-02 8.6864E-02 1.0617E-01 1.3147E-01 1.5437E-01
1.8394E-01 2.0849E-01 2.2565E-01 2.7358E-01 2.9645E-01 3.2812E-01
3.3753E-01 3.6714E-01 3.8357E-01 3.8705E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 5.59E-07 5.18E-07 5.75E-07 5.78E-07 5.27E-07 4.87E-07 5.93E-07
3.85E-07
res: 3.87E-07 4.90E-07 5.95E-07 5.07E-07 6.52E-07 4.68E-07 6.44E-07
7.23E-07
res: 1.08E-06 4.45E-07 1.34E-06 9.38E-07 2.01E-06 1.86E-06 1.90E-06
1.60E-06
res: 9.77E-07 7.08E-07 1.14E-06 6.19E-07 7.44E-07 1.01E-06 6.22E-07
6.53E-07
res: 7.52E-07 6.79E-07 9.97E-07 8.21E-07 1.48E-06 1.39E-06 3.30E-05
1.03E-04
ene: -2.65E-01 -2.46E-01 -1.63E-01 -1.55E-01 -9.57E-02 -8.98E-02 -4.66E-02
-4.04E-02
ene: -3.74E-02 -2.59E-02 -3.49E-03 -3.11E-03 2.47E-03 6.91E-03 1.04E-02
1.57E-02
ene: 1.88E-02 1.93E-02 2.90E-02 3.24E-02 4.49E-02 4.56E-02 5.41E-02
5.61E-02
ene: 6.79E-02 7.19E-02 9.23E-02 9.87E-02 1.48E-01 1.53E-01 1.95E-01
2.20E-01
ene: 2.32E-01 2.58E-01 3.05E-01 3.35E-01 3.54E-01 3.63E-01 4.03E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8016
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6540E-01 -2.4624E-01 -1.6260E-01 -1.5476E-01 -9.5726E-02 -8.9782E-02
-4.6583E-02 -4.0369E-02 -3.7384E-02 -2.5918E-02 -3.4895E-03 -3.1102E-03
2.4658E-03 6.9085E-03 1.0357E-02 1.5712E-02 1.8838E-02 1.9265E-02
2.8971E-02 3.2355E-02 4.4857E-02 4.5560E-02 5.4118E-02 5.6080E-02
6.7897E-02 7.1863E-02 9.2310E-02 9.8711E-02 1.4762E-01 1.5262E-01
1.9461E-01 2.1998E-01 2.3197E-01 2.5822E-01 3.0487E-01 3.3510E-01
3.5400E-01 3.6312E-01 4.0255E-01 4.1406E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 6.03E-07 5.59E-07 5.15E-07 3.96E-07 4.52E-07 3.46E-07 6.44E-07
3.20E-07
res: 6.88E-07 3.41E-07 6.46E-07 6.84E-07 6.73E-07 8.10E-07 7.69E-07
7.34E-07
res: 4.48E-07 2.92E-07 6.38E-07 5.55E-07 9.49E-07 9.69E-07 5.69E-07
5.68E-07
res: 5.17E-07 4.88E-07 7.20E-07 7.82E-07 7.82E-07 9.67E-07 7.91E-07
5.81E-07
res: 7.01E-07 6.55E-07 7.20E-07 8.53E-07 5.93E-07 6.81E-07 8.52E-07
1.01E-06
ene: -2.55E-01 -2.02E-01 -1.80E-01 -1.46E-01 -8.89E-02 -8.42E-02 -6.62E-02
-4.09E-02
ene: -3.27E-02 -2.93E-02 -1.36E-02 -7.04E-03 6.69E-03 9.61E-03 1.70E-02
1.90E-02
ene: 2.42E-02 3.11E-02 3.54E-02 4.26E-02 4.86E-02 4.91E-02 5.54E-02
5.92E-02
ene: 6.02E-02 6.43E-02 7.92E-02 8.08E-02 1.08E-01 1.22E-01 1.92E-01
1.92E-01
ene: 2.05E-01 2.20E-01 2.52E-01 2.77E-01 2.92E-01 3.29E-01 3.71E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8028
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5535E-01 -2.0233E-01 -1.7980E-01 -1.4610E-01 -8.8909E-02 -8.4163E-02
-6.6190E-02 -4.0892E-02 -3.2654E-02 -2.9269E-02 -1.3571E-02 -7.0368E-03
6.6938E-03 9.6127E-03 1.7048E-02 1.9036E-02 2.4239E-02 3.1058E-02
3.5431E-02 4.2575E-02 4.8593E-02 4.9063E-02 5.5387E-02 5.9206E-02
6.0198E-02 6.4330E-02 7.9242E-02 8.0783E-02 1.0789E-01 1.2195E-01
1.9184E-01 1.9249E-01 2.0477E-01 2.2030E-01 2.5152E-01 2.7704E-01
2.9195E-01 3.2863E-01 3.7114E-01 4.1599E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 5.89E-07 5.26E-07 4.81E-07 3.95E-07 5.17E-07 4.27E-07 5.08E-07
6.06E-07
res: 4.44E-07 4.71E-07 5.33E-07 6.82E-07 6.49E-07 8.47E-07 7.79E-07
9.12E-07
res: 4.64E-07 6.20E-07 4.26E-07 5.96E-07 1.27E-06 1.06E-06 6.77E-07
5.98E-07
res: 8.11E-07 6.95E-07 6.96E-07 7.21E-07 7.06E-07 7.98E-07 7.53E-07
7.13E-07
res: 6.75E-07 8.42E-07 6.86E-07 7.91E-07 8.99E-07 9.93E-07 9.68E-07
3.76E-06
ene: -2.50E-01 -1.98E-01 -1.83E-01 -1.51E-01 -9.85E-02 -8.51E-02 -5.91E-02
-4.59E-02
ene: -3.80E-02 -2.47E-02 -1.26E-02 -4.25E-03 3.97E-03 6.11E-03 1.24E-02
1.57E-02
ene: 2.48E-02 3.07E-02 3.50E-02 4.03E-02 5.01E-02 5.15E-02 5.52E-02
5.68E-02
ene: 6.20E-02 6.35E-02 7.28E-02 7.60E-02 1.20E-01 1.39E-01 1.89E-01
1.92E-01
ene: 2.14E-01 2.29E-01 2.55E-01 2.71E-01 3.22E-01 3.69E-01 3.77E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8040
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5003E-01 -1.9807E-01 -1.8306E-01 -1.5147E-01 -9.8459E-02 -8.5124E-02
-5.9105E-02 -4.5884E-02 -3.7986E-02 -2.4713E-02 -1.2609E-02 -4.2468E-03
3.9727E-03 6.1091E-03 1.2449E-02 1.5657E-02 2.4772E-02 3.0679E-02
3.4987E-02 4.0283E-02 5.0063E-02 5.1463E-02 5.5195E-02 5.6778E-02
6.1974E-02 6.3511E-02 7.2806E-02 7.5986E-02 1.2024E-01 1.3903E-01
1.8944E-01 1.9186E-01 2.1405E-01 2.2940E-01 2.5473E-01 2.7057E-01
3.2201E-01 3.6893E-01 3.7709E-01 4.1720E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 5.88E-07 4.04E-07 5.37E-07 3.69E-07 4.76E-07 5.66E-07 4.96E-07
6.15E-07
res: 3.61E-07 4.35E-07 4.65E-07 6.29E-07 1.02E-06 1.03E-06 5.92E-07
9.83E-07
res: 5.19E-07 8.82E-07 6.22E-07 7.10E-07 1.58E-06 1.17E-06 1.52E-06
1.63E-06
res: 1.54E-06 6.55E-07 8.87E-07 7.38E-07 6.96E-07 6.00E-07 7.44E-07
9.20E-07
res: 1.03E-06 8.88E-07 6.85E-07 8.84E-07 1.36E-06 6.87E-06 3.27E-05
7.34E-05
ene: -2.40E-01 -1.93E-01 -1.90E-01 -1.59E-01 -1.03E-01 -8.56E-02 -6.63E-02
-5.28E-02
ene: -3.40E-02 -1.62E-02 -1.09E-02 -3.80E-03 -4.65E-04 2.17E-03 1.06E-02
1.34E-02
ene: 2.21E-02 2.58E-02 3.35E-02 3.62E-02 5.02E-02 5.21E-02 5.53E-02
5.63E-02
ene: 6.20E-02 6.37E-02 7.16E-02 7.35E-02 1.37E-01 1.54E-01 1.75E-01
1.98E-01
ene: 2.24E-01 2.51E-01 2.67E-01 3.04E-01 3.52E-01 3.87E-01 3.97E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8052
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3975E-01 -1.9332E-01 -1.8967E-01 -1.5930E-01 -1.0339E-01 -8.5556E-02
-6.6350E-02 -5.2791E-02 -3.3988E-02 -1.6242E-02 -1.0854E-02 -3.8002E-03
-4.6510E-04 2.1723E-03 1.0578E-02 1.3393E-02 2.2084E-02 2.5818E-02
3.3536E-02 3.6165E-02 5.0163E-02 5.2146E-02 5.5307E-02 5.6275E-02
6.1990E-02 6.3680E-02 7.1555E-02 7.3477E-02 1.3676E-01 1.5363E-01
1.7502E-01 1.9753E-01 2.2426E-01 2.5136E-01 2.6675E-01 3.0430E-01
3.5217E-01 3.8653E-01 3.9687E-01 4.0244E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 5.49E-07 4.95E-07 4.53E-07 4.00E-07 5.34E-07 6.13E-07 5.98E-07
6.55E-07
res: 4.24E-07 5.10E-07 3.88E-07 4.78E-07 8.73E-07 9.01E-07 6.36E-07
9.18E-07
res: 7.67E-07 7.65E-07 1.17E-06 9.96E-07 1.98E-06 1.30E-06 1.55E-06
2.04E-06
res: 1.51E-06 1.38E-06 1.53E-06 1.36E-06 6.90E-07 1.05E-06 5.84E-07
6.76E-07
res: 1.01E-06 1.02E-06 1.51E-06 1.12E-06 1.27E-06 1.23E-06 2.16E-06
1.10E-05
ene: -2.25E-01 -2.09E-01 -1.80E-01 -1.69E-01 -1.00E-01 -9.09E-02 -6.98E-02
-6.30E-02
ene: -2.31E-02 -1.49E-02 -7.44E-03 -5.94E-03 -3.72E-04 3.45E-03 5.21E-03
9.39E-03
ene: 2.24E-02 2.35E-02 2.98E-02 3.09E-02 5.05E-02 5.11E-02 5.75E-02
5.82E-02
ene: 6.11E-02 6.24E-02 7.24E-02 7.30E-02 1.48E-01 1.58E-01 1.72E-01
1.87E-01
ene: 2.49E-01 2.80E-01 2.95E-01 3.26E-01 3.43E-01 3.69E-01 3.87E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8064
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2540E-01 -2.0870E-01 -1.7951E-01 -1.6863E-01 -1.0020E-01 -9.0928E-02
-6.9807E-02 -6.2963E-02 -2.3133E-02 -1.4895E-02 -7.4439E-03 -5.9421E-03
-3.7249E-04 3.4455E-03 5.2138E-03 9.3919E-03 2.2362E-02 2.3464E-02
2.9768E-02 3.0900E-02 5.0481E-02 5.1079E-02 5.7521E-02 5.8195E-02
6.1094E-02 6.2389E-02 7.2359E-02 7.3014E-02 1.4812E-01 1.5795E-01
1.7196E-01 1.8747E-01 2.4950E-01 2.8007E-01 2.9452E-01 3.2598E-01
3.4310E-01 3.6854E-01 3.8692E-01 4.1184E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 4.09E-07 5.10E-07 6.58E-07 6.95E-07 3.82E-07 6.65E-07 3.61E-07
3.66E-07
res: 4.65E-07 5.96E-07 4.46E-07 9.98E-07 7.22E-07 5.77E-07 6.49E-07
8.77E-07
res: 8.16E-07 4.35E-07 8.35E-07 1.20E-06 7.11E-07 5.28E-07 7.03E-07
7.10E-07
res: 1.68E-06 1.01E-06 9.93E-07 5.80E-07 1.02E-06 4.20E-07 1.54E-06
1.04E-06
res: 7.60E-07 1.36E-06 1.43E-06 2.58E-06 1.56E-06 2.14E-06 1.61E-06
2.87E-06
ene: -3.33E-01 -2.75E-01 -1.60E-01 -1.38E-01 -1.11E-01 -7.13E-02 -4.66E-02
-2.54E-02
ene: -1.66E-02 -1.37E-02 -9.10E-03 -3.20E-03 3.65E-03 1.08E-02 1.59E-02
1.81E-02
ene: 2.14E-02 2.53E-02 3.53E-02 3.89E-02 4.05E-02 5.17E-02 5.39E-02
5.70E-02
ene: 7.26E-02 7.89E-02 9.62E-02 1.24E-01 1.55E-01 1.93E-01 2.23E-01
2.54E-01
ene: 2.89E-01 2.98E-01 3.06E-01 3.31E-01 3.60E-01 3.76E-01 3.81E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8076
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3340E-01 -2.7541E-01 -1.5983E-01 -1.3809E-01 -1.1088E-01 -7.1323E-02
-4.6580E-02 -2.5396E-02 -1.6629E-02 -1.3683E-02 -9.1004E-03 -3.1974E-03
3.6504E-03 1.0795E-02 1.5904E-02 1.8141E-02 2.1432E-02 2.5322E-02
3.5290E-02 3.8896E-02 4.0479E-02 5.1693E-02 5.3932E-02 5.6987E-02
7.2557E-02 7.8855E-02 9.6155E-02 1.2405E-01 1.5491E-01 1.9251E-01
2.2262E-01 2.5412E-01 2.8851E-01 2.9772E-01 3.0644E-01 3.3116E-01
3.6020E-01 3.7620E-01 3.8069E-01 3.9973E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 4.38E-07 5.00E-07 6.03E-07 7.71E-07 3.56E-07 5.54E-07 4.88E-07
4.75E-07
res: 3.70E-07 7.80E-07 4.65E-07 6.10E-07 5.03E-07 7.89E-07 8.23E-07
8.90E-07
res: 1.25E-06 7.32E-07 7.21E-07 8.97E-07 1.14E-06 9.29E-07 4.04E-07
8.95E-07
res: 9.20E-07 1.14E-06 1.48E-06 5.24E-07 6.92E-07 5.84E-07 1.23E-06
9.39E-07
res: 1.44E-06 1.21E-06 1.14E-06 8.38E-07 2.69E-06 1.80E-06 1.74E-06
3.31E-05
ene: -3.27E-01 -2.73E-01 -1.90E-01 -1.53E-01 -9.09E-02 -6.00E-02 -4.23E-02
-2.78E-02
ene: -1.63E-02 -9.24E-03 -6.79E-03 -2.40E-03 2.80E-03 9.93E-03 1.53E-02
1.92E-02
ene: 2.22E-02 2.83E-02 3.37E-02 3.98E-02 4.04E-02 5.04E-02 5.41E-02
5.83E-02
ene: 6.97E-02 8.39E-02 1.03E-01 1.32E-01 1.50E-01 1.96E-01 2.34E-01
2.56E-01
ene: 2.72E-01 2.88E-01 3.05E-01 3.21E-01 3.50E-01 3.69E-01 3.80E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8088
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2739E-01 -2.7269E-01 -1.9017E-01 -1.5250E-01 -9.0886E-02 -6.0034E-02
-4.2263E-02 -2.7834E-02 -1.6309E-02 -9.2404E-03 -6.7927E-03 -2.4039E-03
2.8002E-03 9.9337E-03 1.5341E-02 1.9175E-02 2.2205E-02 2.8349E-02
3.3654E-02 3.9776E-02 4.0393E-02 5.0431E-02 5.4071E-02 5.8333E-02
6.9666E-02 8.3924E-02 1.0263E-01 1.3164E-01 1.4965E-01 1.9638E-01
2.3369E-01 2.5581E-01 2.7216E-01 2.8817E-01 3.0482E-01 3.2142E-01
3.4992E-01 3.6881E-01 3.7961E-01 4.0813E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 3.67E-07 3.22E-07 7.04E-07 8.65E-07 3.77E-07 3.46E-07 4.88E-07
5.36E-07
res: 3.68E-07 7.07E-07 4.12E-07 7.16E-07 6.59E-07 7.33E-07 9.21E-07
6.26E-07
res: 9.33E-07 9.37E-07 4.23E-07 8.70E-07 8.96E-07 5.27E-07 6.83E-07
7.94E-07
res: 9.81E-07 1.28E-06 7.96E-07 4.35E-07 6.31E-07 6.47E-07 7.89E-07
9.58E-07
res: 9.27E-07 9.60E-07 9.41E-07 9.98E-07 1.41E-06 1.52E-06 5.10E-06
3.64E-05
ene: -3.16E-01 -2.72E-01 -2.12E-01 -1.77E-01 -7.64E-02 -4.91E-02 -4.15E-02
-2.02E-02
ene: -1.48E-02 -9.44E-03 -5.33E-03 -1.14E-03 2.44E-03 1.17E-02 1.41E-02
2.03E-02
ene: 2.44E-02 3.06E-02 3.28E-02 3.78E-02 4.24E-02 4.91E-02 5.16E-02
5.96E-02
ene: 6.88E-02 8.07E-02 1.21E-01 1.46E-01 1.61E-01 2.00E-01 2.35E-01
2.46E-01
ene: 2.62E-01 2.80E-01 2.97E-01 3.03E-01 3.34E-01 3.59E-01 3.63E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8100
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1573E-01 -2.7185E-01 -2.1209E-01 -1.7690E-01 -7.6417E-02 -4.9076E-02
-4.1491E-02 -2.0225E-02 -1.4776E-02 -9.4445E-03 -5.3336E-03 -1.1434E-03
2.4429E-03 1.1736E-02 1.4141E-02 2.0306E-02 2.4428E-02 3.0618E-02
3.2763E-02 3.7775E-02 4.2373E-02 4.9074E-02 5.1611E-02 5.9582E-02
6.8790E-02 8.0660E-02 1.2073E-01 1.4563E-01 1.6103E-01 1.9950E-01
2.3518E-01 2.4646E-01 2.6240E-01 2.7980E-01 2.9726E-01 3.0254E-01
3.3363E-01 3.5860E-01 3.6330E-01 4.0867E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 4.34E-07 3.75E-07 8.06E-07 8.71E-07 3.58E-07 4.36E-07 4.41E-07
4.26E-07
res: 3.58E-07 7.14E-07 5.24E-07 7.01E-07 7.54E-07 7.05E-07 7.94E-07
9.47E-07
res: 7.54E-07 8.33E-07 8.61E-07 1.01E-06 7.88E-07 8.08E-07 7.75E-07
9.84E-07
res: 1.16E-06 1.26E-06 5.99E-07 4.39E-07 6.26E-07 5.70E-07 6.60E-07
6.35E-07
res: 6.90E-07 5.86E-07 1.41E-06 1.34E-06 1.33E-06 1.15E-06 2.70E-06
2.83E-04
ene: -3.00E-01 -2.82E-01 -2.14E-01 -1.99E-01 -6.70E-02 -5.81E-02 -2.40E-02
-1.46E-02
ene: -1.34E-02 -1.07E-02 -9.14E-03 -4.47E-03 6.34E-03 9.87E-03 1.82E-02
2.03E-02
ene: 2.75E-02 3.02E-02 3.36E-02 3.56E-02 4.43E-02 4.71E-02 5.11E-02
5.54E-02
ene: 7.03E-02 7.39E-02 1.51E-01 1.64E-01 1.75E-01 1.87E-01 2.34E-01
2.35E-01
ene: 2.61E-01 2.68E-01 2.75E-01 2.97E-01 3.20E-01 3.26E-01 3.96E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8112
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9953E-01 -2.8202E-01 -2.1410E-01 -1.9931E-01 -6.7002E-02 -5.8144E-02
-2.4018E-02 -1.4571E-02 -1.3375E-02 -1.0734E-02 -9.1366E-03 -4.4707E-03
6.3389E-03 9.8696E-03 1.8164E-02 2.0338E-02 2.7539E-02 3.0198E-02
3.3644E-02 3.5589E-02 4.4320E-02 4.7105E-02 5.1091E-02 5.5414E-02
7.0280E-02 7.3876E-02 1.5119E-01 1.6434E-01 1.7476E-01 1.8724E-01
2.3425E-01 2.3495E-01 2.6143E-01 2.6821E-01 2.7543E-01 2.9717E-01
3.1993E-01 3.2609E-01 3.9589E-01 4.1705E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 5.19E-07 5.60E-07 5.30E-07 4.48E-07 4.21E-07 6.09E-07 5.30E-07
5.29E-07
res: 5.78E-07 4.67E-07 2.60E-07 9.50E-07 7.27E-07 8.15E-07 4.87E-07
7.93E-07
res: 5.77E-07 1.11E-06 1.19E-06 1.72E-06 1.14E-06 6.98E-07 7.74E-07
9.19E-07
res: 9.70E-07 7.99E-07 7.68E-07 9.28E-07 5.74E-07 8.46E-07 9.05E-07
6.12E-07
res: 1.16E-06 9.27E-07 7.77E-07 9.72E-07 1.00E-06 8.01E-07 1.50E-06
1.57E-05
ene: -3.18E-01 -2.62E-01 -1.50E-01 -1.34E-01 -1.03E-01 -6.35E-02 -4.66E-02
-3.55E-02
ene: -3.45E-02 -2.07E-02 -1.52E-02 -3.25E-03 4.18E-03 9.80E-03 1.23E-02
1.45E-02
ene: 1.87E-02 2.04E-02 3.22E-02 4.05E-02 4.68E-02 4.92E-02 5.44E-02
5.71E-02
ene: 7.51E-02 8.33E-02 9.08E-02 1.06E-01 1.33E-01 1.80E-01 2.07E-01
2.34E-01
ene: 2.58E-01 2.76E-01 2.97E-01 3.15E-01 3.50E-01 3.71E-01 3.92E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8124
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1826E-01 -2.6166E-01 -1.5027E-01 -1.3386E-01 -1.0314E-01 -6.3465E-02
-4.6625E-02 -3.5451E-02 -3.4451E-02 -2.0670E-02 -1.5241E-02 -3.2542E-03
4.1765E-03 9.7982E-03 1.2309E-02 1.4502E-02 1.8723E-02 2.0435E-02
3.2177E-02 4.0492E-02 4.6808E-02 4.9157E-02 5.4355E-02 5.7131E-02
7.5064E-02 8.3263E-02 9.0767E-02 1.0606E-01 1.3333E-01 1.7964E-01
2.0720E-01 2.3446E-01 2.5772E-01 2.7634E-01 2.9678E-01 3.1495E-01
3.4996E-01 3.7122E-01 3.9155E-01 4.0838E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 5.03E-07 5.19E-07 5.27E-07 5.62E-07 3.79E-07 5.24E-07 4.12E-07
6.25E-07
res: 5.66E-07 6.44E-07 4.12E-07 8.58E-07 6.15E-07 9.17E-07 8.28E-07
1.10E-06
res: 7.91E-07 1.31E-06 1.16E-06 1.87E-06 8.63E-07 9.77E-07 9.31E-07
1.22E-06
res: 1.10E-06 8.88E-07 5.97E-07 1.29E-06 6.52E-07 9.83E-07 8.58E-07
7.50E-07
res: 1.05E-06 1.09E-06 8.41E-07 4.69E-07 1.56E-06 2.02E-06 2.24E-06
2.77E-05
ene: -3.12E-01 -2.59E-01 -1.78E-01 -1.45E-01 -8.32E-02 -6.48E-02 -4.11E-02
-3.71E-02
ene: -3.14E-02 -1.76E-02 -9.47E-03 -1.65E-03 -2.42E-04 4.91E-03 1.42E-02
1.50E-02
ene: 2.11E-02 2.41E-02 3.24E-02 4.10E-02 4.58E-02 4.86E-02 5.31E-02
5.86E-02
ene: 7.12E-02 9.08E-02 1.00E-01 1.09E-01 1.42E-01 1.67E-01 1.91E-01
2.29E-01
ene: 2.55E-01 2.84E-01 3.10E-01 3.38E-01 3.50E-01 3.77E-01 3.89E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8136
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1239E-01 -2.5919E-01 -1.7805E-01 -1.4548E-01 -8.3192E-02 -6.4845E-02
-4.1082E-02 -3.7084E-02 -3.1351E-02 -1.7630E-02 -9.4702E-03 -1.6467E-03
-2.4166E-04 4.9120E-03 1.4172E-02 1.5001E-02 2.1110E-02 2.4117E-02
3.2393E-02 4.1010E-02 4.5792E-02 4.8639E-02 5.3094E-02 5.8628E-02
7.1180E-02 9.0808E-02 1.0012E-01 1.0876E-01 1.4183E-01 1.6719E-01
1.9072E-01 2.2903E-01 2.5494E-01 2.8415E-01 3.1011E-01 3.3809E-01
3.5045E-01 3.7741E-01 3.8946E-01 4.0158E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 5.32E-07 3.75E-07 5.45E-07 7.09E-07 3.71E-07 4.62E-07 3.03E-07
5.74E-07
res: 4.45E-07 7.16E-07 6.49E-07 5.68E-07 6.83E-07 6.34E-07 8.33E-07
1.27E-06
res: 8.74E-07 1.15E-06 1.13E-06 9.19E-07 6.83E-07 1.69E-06 8.95E-07
1.09E-06
res: 1.42E-06 9.88E-07 7.88E-07 6.15E-07 1.01E-06 9.20E-07 8.63E-07
7.69E-07
res: 1.28E-06 7.53E-07 1.28E-06 6.40E-07 2.16E-06 1.44E-06 5.75E-05
1.30E-04
ene: -3.01E-01 -2.59E-01 -1.99E-01 -1.67E-01 -7.27E-02 -5.58E-02 -4.52E-02
-3.69E-02
ene: -2.37E-02 -1.41E-02 -8.03E-03 -1.94E-03 -6.60E-04 4.80E-03 1.56E-02
1.74E-02
ene: 2.31E-02 2.86E-02 3.23E-02 3.99E-02 4.36E-02 4.51E-02 5.33E-02
5.91E-02
ene: 7.14E-02 8.86E-02 1.13E-01 1.25E-01 1.54E-01 1.60E-01 1.83E-01
2.09E-01
ene: 2.63E-01 2.82E-01 3.13E-01 3.31E-01 3.60E-01 3.83E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8148
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0103E-01 -2.5867E-01 -1.9861E-01 -1.6660E-01 -7.2660E-02 -5.5795E-02
-4.5164E-02 -3.6858E-02 -2.3738E-02 -1.4147E-02 -8.0306E-03 -1.9367E-03
-6.6033E-04 4.8012E-03 1.5634E-02 1.7382E-02 2.3108E-02 2.8579E-02
3.2308E-02 3.9866E-02 4.3648E-02 4.5052E-02 5.3278E-02 5.9117E-02
7.1361E-02 8.8558E-02 1.1268E-01 1.2501E-01 1.5370E-01 1.6036E-01
1.8311E-01 2.0884E-01 2.6281E-01 2.8230E-01 3.1293E-01 3.3115E-01
3.6012E-01 3.8256E-01 3.9467E-01 4.0445E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 4.72E-07 4.15E-07 7.95E-07 8.35E-07 3.25E-07 3.27E-07 3.68E-07
5.49E-07
res: 5.81E-07 6.46E-07 6.50E-07 7.18E-07 4.64E-07 5.70E-07 4.84E-07
6.40E-07
res: 9.89E-07 9.30E-07 1.15E-06 8.84E-07 1.21E-06 1.69E-06 8.78E-07
8.25E-07
res: 1.07E-06 1.09E-06 6.56E-07 8.12E-07 6.67E-07 7.17E-07 5.47E-07
7.62E-07
res: 7.32E-07 7.46E-07 1.12E-06 1.24E-06 8.35E-07 8.03E-07 5.25E-06
9.67E-05
ene: -2.85E-01 -2.68E-01 -2.01E-01 -1.87E-01 -6.63E-02 -5.96E-02 -3.73E-02
-3.51E-02
ene: -2.21E-02 -1.64E-02 -7.88E-03 -5.63E-03 4.16E-03 6.97E-03 1.84E-02
2.04E-02
ene: 2.58E-02 2.98E-02 3.33E-02 3.71E-02 4.03E-02 4.21E-02 5.44E-02
5.69E-02
ene: 7.48E-02 8.08E-02 1.24E-01 1.38E-01 1.54E-01 1.70E-01 1.93E-01
1.95E-01
ene: 2.64E-01 2.68E-01 2.93E-01 3.24E-01 3.54E-01 3.75E-01 4.00E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8160
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8533E-01 -2.6849E-01 -2.0071E-01 -1.8707E-01 -6.6314E-02 -5.9553E-02
-3.7313E-02 -3.5096E-02 -2.2095E-02 -1.6399E-02 -7.8799E-03 -5.6313E-03
4.1582E-03 6.9674E-03 1.8443E-02 2.0423E-02 2.5765E-02 2.9849E-02
3.3261E-02 3.7053E-02 4.0274E-02 4.2128E-02 5.4440E-02 5.6873E-02
7.4771E-02 8.0761E-02 1.2411E-01 1.3815E-01 1.5443E-01 1.7024E-01
1.9320E-01 1.9522E-01 2.6412E-01 2.6796E-01 2.9316E-01 3.2440E-01
3.5360E-01 3.7547E-01 3.9964E-01 4.1287E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 5.67E-07 5.28E-07 3.58E-07 3.89E-07 7.85E-07 3.44E-07 4.60E-07
5.76E-07
res: 4.11E-07 6.83E-07 3.34E-07 8.67E-07 4.50E-07 6.81E-07 8.05E-07
7.48E-07
res: 5.46E-07 9.80E-07 1.23E-06 1.15E-06 1.17E-06 9.99E-07 8.62E-07
4.09E-07
res: 6.16E-07 5.39E-07 7.88E-07 6.01E-07 8.56E-07 1.00E-06 7.41E-07
5.71E-07
res: 1.01E-06 1.19E-06 8.11E-07 7.05E-07 8.50E-07 4.79E-07 4.17E-05
7.41E-05
ene: -2.89E-01 -2.35E-01 -1.47E-01 -1.39E-01 -9.19E-02 -8.06E-02 -6.99E-02
-4.27E-02
ene: -3.23E-02 -1.50E-02 -1.27E-02 -1.02E-03 4.25E-03 6.03E-03 1.13E-02
1.38E-02
ene: 1.77E-02 2.26E-02 3.06E-02 4.17E-02 4.41E-02 4.71E-02 5.51E-02
5.76E-02
ene: 7.15E-02 7.72E-02 8.41E-02 1.02E-01 1.11E-01 1.54E-01 2.00E-01
2.06E-01
ene: 2.28E-01 2.47E-01 2.64E-01 2.93E-01 3.15E-01 3.60E-01 4.07E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8172
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8866E-01 -2.3501E-01 -1.4667E-01 -1.3857E-01 -9.1861E-02 -8.0645E-02
-6.9901E-02 -4.2708E-02 -3.2307E-02 -1.5026E-02 -1.2681E-02 -1.0239E-03
4.2500E-03 6.0253E-03 1.1261E-02 1.3836E-02 1.7673E-02 2.2580E-02
3.0598E-02 4.1706E-02 4.4066E-02 4.7061E-02 5.5108E-02 5.7641E-02
7.1506E-02 7.7208E-02 8.4069E-02 1.0194E-01 1.1136E-01 1.5448E-01
2.0009E-01 2.0595E-01 2.2800E-01 2.4670E-01 2.6448E-01 2.9283E-01
3.1468E-01 3.5977E-01 4.0728E-01 4.1859E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 5.80E-07 5.14E-07 5.56E-07 4.21E-07 5.50E-07 4.68E-07 3.42E-07
4.66E-07
res: 5.88E-07 5.53E-07 3.51E-07 9.40E-07 5.50E-07 8.67E-07 6.31E-07
1.10E-06
res: 6.33E-07 8.28E-07 1.17E-06 1.01E-06 1.34E-06 2.12E-06 7.98E-07
5.02E-07
res: 9.20E-07 4.58E-07 6.70E-07 6.93E-07 8.84E-07 8.04E-07 7.89E-07
6.03E-07
res: 7.16E-07 1.33E-06 8.45E-07 8.44E-07 8.43E-07 5.62E-07 1.27E-06
2.36E-06
ene: -2.83E-01 -2.33E-01 -1.59E-01 -1.47E-01 -9.49E-02 -8.39E-02 -5.94E-02
-4.56E-02
ene: -2.93E-02 -1.47E-02 -9.63E-03 -6.36E-04 3.88E-04 2.34E-03 1.40E-02
1.52E-02
ene: 2.02E-02 2.31E-02 3.09E-02 4.10E-02 4.45E-02 4.81E-02 5.36E-02
5.65E-02
ene: 6.75E-02 7.91E-02 8.96E-02 1.06E-01 1.17E-01 1.61E-01 1.86E-01
1.95E-01
ene: 2.31E-01 2.73E-01 2.80E-01 3.14E-01 3.28E-01 3.40E-01 3.83E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8184
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8309E-01 -2.3304E-01 -1.5900E-01 -1.4674E-01 -9.4942E-02 -8.3869E-02
-5.9434E-02 -4.5567E-02 -2.9286E-02 -1.4734E-02 -9.6288E-03 -6.3571E-04
3.8805E-04 2.3442E-03 1.4003E-02 1.5213E-02 2.0157E-02 2.3115E-02
3.0871E-02 4.0982E-02 4.4477E-02 4.8126E-02 5.3556E-02 5.6499E-02
6.7494E-02 7.9108E-02 8.9561E-02 1.0561E-01 1.1686E-01 1.6104E-01
1.8577E-01 1.9468E-01 2.3101E-01 2.7271E-01 2.7965E-01 3.1351E-01
3.2804E-01 3.4005E-01 3.8291E-01 4.1927E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 5.84E-07 4.57E-07 6.31E-07 4.47E-07 5.48E-07 4.96E-07 3.00E-07
3.91E-07
res: 6.63E-07 5.65E-07 4.39E-07 7.05E-07 9.00E-07 8.05E-07 6.78E-07
9.27E-07
res: 6.19E-07 1.45E-06 8.28E-07 1.14E-06 2.09E-06 1.61E-06 1.42E-06
1.12E-06
res: 1.16E-06 5.60E-07 7.13E-07 6.05E-07 9.37E-07 7.01E-07 8.20E-07
5.68E-07
res: 8.01E-07 9.06E-07 1.07E-06 1.09E-06 1.35E-06 1.23E-06 1.71E-06
7.01E-06
ene: -2.72E-01 -2.33E-01 -1.75E-01 -1.55E-01 -9.98E-02 -8.58E-02 -5.24E-02
-4.28E-02
ene: -3.27E-02 -1.42E-02 -4.13E-03 -3.05E-03 -6.82E-04 1.19E-03 1.37E-02
1.83E-02
ene: 2.32E-02 2.54E-02 2.97E-02 3.81E-02 4.50E-02 4.64E-02 5.33E-02
5.61E-02
ene: 6.62E-02 7.63E-02 9.59E-02 1.04E-01 1.32E-01 1.65E-01 1.86E-01
1.92E-01
ene: 2.44E-01 2.88E-01 2.99E-01 3.09E-01 3.34E-01 3.58E-01 3.74E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8196
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7238E-01 -2.3316E-01 -1.7514E-01 -1.5493E-01 -9.9756E-02 -8.5779E-02
-5.2409E-02 -4.2822E-02 -3.2712E-02 -1.4170E-02 -4.1280E-03 -3.0509E-03
-6.8212E-04 1.1870E-03 1.3684E-02 1.8268E-02 2.3163E-02 2.5409E-02
2.9723E-02 3.8063E-02 4.4985E-02 4.6419E-02 5.3270E-02 5.6091E-02
6.6166E-02 7.6335E-02 9.5898E-02 1.0385E-01 1.3225E-01 1.6497E-01
1.8556E-01 1.9233E-01 2.4358E-01 2.8822E-01 2.9936E-01 3.0935E-01
3.3378E-01 3.5830E-01 3.7389E-01 3.9537E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 5.30E-07 4.83E-07 6.66E-07 4.87E-07 5.52E-07 4.89E-07 4.06E-07
3.58E-07
res: 6.55E-07 6.35E-07 7.84E-07 6.86E-07 5.37E-07 4.43E-07 5.17E-07
5.60E-07
res: 6.46E-07 6.36E-07 7.90E-07 9.40E-07 2.01E-06 1.34E-06 1.77E-06
1.33E-06
res: 1.44E-06 9.47E-07 6.80E-07 6.87E-07 8.21E-07 7.14E-07 6.75E-07
6.35E-07
res: 9.06E-07 6.72E-07 9.27E-07 9.40E-07 1.56E-06 1.21E-06 2.09E-06
3.31E-06
ene: -2.58E-01 -2.42E-01 -1.77E-01 -1.68E-01 -9.72E-02 -9.09E-02 -4.94E-02
-4.40E-02
ene: -2.90E-02 -2.06E-02 -3.88E-03 -3.24E-03 2.98E-03 5.66E-03 1.36E-02
2.08E-02
ene: 2.31E-02 2.46E-02 3.00E-02 3.45E-02 4.45E-02 4.47E-02 5.43E-02
5.58E-02
ene: 6.79E-02 7.20E-02 9.88E-02 1.01E-01 1.45E-01 1.54E-01 2.03E-01
2.14E-01
ene: 2.53E-01 2.66E-01 3.00E-01 3.20E-01 3.33E-01 3.51E-01 3.83E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8208
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5773E-01 -2.4230E-01 -1.7739E-01 -1.6754E-01 -9.7179E-02 -9.0919E-02
-4.9396E-02 -4.4037E-02 -2.8990E-02 -2.0587E-02 -3.8824E-03 -3.2429E-03
2.9795E-03 5.6557E-03 1.3612E-02 2.0762E-02 2.3055E-02 2.4577E-02
3.0029E-02 3.4486E-02 4.4473E-02 4.4696E-02 5.4338E-02 5.5784E-02
6.7907E-02 7.1971E-02 9.8771E-02 1.0103E-01 1.4545E-01 1.5414E-01
2.0300E-01 2.1375E-01 2.5282E-01 2.6563E-01 2.9992E-01 3.2004E-01
3.3304E-01 3.5128E-01 3.8332E-01 3.9797E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 5.90E-07 4.27E-07 6.30E-07 4.49E-07 4.15E-07 3.46E-07 6.38E-07
4.51E-07
res: 4.16E-07 5.34E-07 7.02E-07 6.92E-07 7.94E-07 7.45E-07 6.07E-07
7.36E-07
res: 7.47E-07 4.92E-07 7.74E-07 9.11E-07 1.80E-06 1.09E-06 4.87E-07
4.11E-07
res: 9.25E-07 7.65E-07 6.31E-07 8.18E-07 5.91E-07 9.01E-07 6.67E-07
9.68E-07
res: 6.96E-07 6.66E-07 8.89E-07 1.11E-06 9.54E-07 7.97E-07 1.12E-06
9.60E-07
ene: -2.46E-01 -1.98E-01 -1.94E-01 -1.57E-01 -9.29E-02 -8.91E-02 -5.75E-02
-3.60E-02
ene: -3.11E-02 -2.29E-02 -7.42E-03 -2.73E-03 6.83E-03 9.37E-03 1.52E-02
1.71E-02
ene: 1.93E-02 2.64E-02 3.74E-02 4.19E-02 4.43E-02 4.68E-02 5.54E-02
5.84E-02
ene: 6.26E-02 6.60E-02 7.08E-02 7.50E-02 1.20E-01 1.32E-01 1.81E-01
1.97E-01
ene: 2.08E-01 2.15E-01 2.79E-01 3.07E-01 3.23E-01 3.30E-01 3.58E-01
3.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8220
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4614E-01 -1.9822E-01 -1.9364E-01 -1.5670E-01 -9.2882E-02 -8.9103E-02
-5.7499E-02 -3.5990E-02 -3.1056E-02 -2.2874E-02 -7.4216E-03 -2.7273E-03
6.8326E-03 9.3720E-03 1.5188E-02 1.7119E-02 1.9252E-02 2.6450E-02
3.7436E-02 4.1904E-02 4.4342E-02 4.6759E-02 5.5438E-02 5.8404E-02
6.2566E-02 6.5966E-02 7.0787E-02 7.4964E-02 1.2034E-01 1.3163E-01
1.8063E-01 1.9660E-01 2.0832E-01 2.1508E-01 2.7938E-01 3.0683E-01
3.2322E-01 3.3040E-01 3.5774E-01 3.6946E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 5.73E-07 4.29E-07 5.87E-07 4.16E-07 5.10E-07 4.04E-07 4.36E-07
4.49E-07
res: 5.98E-07 4.67E-07 5.81E-07 7.31E-07 6.71E-07 7.20E-07 6.45E-07
7.16E-07
res: 8.93E-07 5.83E-07 6.20E-07 7.91E-07 2.85E-06 1.57E-06 7.68E-07
5.95E-07
res: 1.20E-06 8.45E-07 6.40E-07 9.54E-07 6.17E-07 7.81E-07 8.10E-07
7.28E-07
res: 9.35E-07 8.63E-07 7.27E-07 8.70E-07 9.51E-07 1.40E-06 1.16E-06
1.63E-05
ene: -2.41E-01 -1.97E-01 -1.90E-01 -1.59E-01 -1.04E-01 -9.42E-02 -5.79E-02
-4.73E-02
ene: -3.14E-02 -1.71E-02 -7.88E-03 9.17E-05 2.83E-03 3.64E-03 1.61E-02
1.87E-02
ene: 1.94E-02 2.72E-02 3.49E-02 4.18E-02 4.56E-02 4.86E-02 5.56E-02
5.63E-02
ene: 6.24E-02 6.36E-02 6.90E-02 7.16E-02 1.32E-01 1.53E-01 1.88E-01
2.10E-01
ene: 2.18E-01 2.27E-01 2.63E-01 2.88E-01 3.26E-01 3.53E-01 3.67E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8232
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4112E-01 -1.9703E-01 -1.8996E-01 -1.5902E-01 -1.0417E-01 -9.4159E-02
-5.7896E-02 -4.7317E-02 -3.1418E-02 -1.7053E-02 -7.8770E-03 9.1664E-05
2.8285E-03 3.6350E-03 1.6121E-02 1.8683E-02 1.9375E-02 2.7171E-02
3.4928E-02 4.1777E-02 4.5583E-02 4.8561E-02 5.5570E-02 5.6331E-02
6.2351E-02 6.3609E-02 6.9028E-02 7.1614E-02 1.3154E-01 1.5307E-01
1.8818E-01 2.1047E-01 2.1758E-01 2.2715E-01 2.6298E-01 2.8762E-01
3.2611E-01 3.5308E-01 3.6746E-01 3.9632E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 5.60E-07 4.27E-07 5.03E-07 4.21E-07 5.04E-07 4.85E-07 4.77E-07
5.35E-07
res: 5.98E-07 5.67E-07 4.29E-07 7.48E-07 7.06E-07 9.13E-07 4.94E-07
8.51E-07
res: 7.84E-07 1.15E-06 6.17E-07 8.85E-07 2.90E-06 2.06E-06 1.21E-06
9.52E-07
res: 8.72E-07 1.36E-06 7.15E-07 8.82E-07 6.68E-07 5.48E-07 6.61E-07
9.94E-07
res: 8.42E-07 8.98E-07 6.85E-07 8.57E-07 1.64E-06 1.81E-06 2.04E-06
7.10E-06
ene: -2.32E-01 -1.98E-01 -1.84E-01 -1.64E-01 -1.13E-01 -9.94E-02 -7.24E-02
-6.07E-02
ene: -2.35E-02 -1.03E-02 -6.77E-03 -2.05E-03 -5.44E-04 1.98E-03 1.35E-02
1.74E-02
ene: 2.28E-02 2.68E-02 3.28E-02 3.86E-02 4.71E-02 5.09E-02 5.28E-02
5.69E-02
ene: 6.05E-02 6.22E-02 6.85E-02 7.10E-02 1.48E-01 1.75E-01 2.01E-01
2.13E-01
ene: 2.28E-01 2.56E-01 2.66E-01 2.86E-01 3.42E-01 3.45E-01 3.83E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8244
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3158E-01 -1.9792E-01 -1.8364E-01 -1.6406E-01 -1.1274E-01 -9.9356E-02
-7.2440E-02 -6.0658E-02 -2.3484E-02 -1.0264E-02 -6.7742E-03 -2.0505E-03
-5.4401E-04 1.9812E-03 1.3482E-02 1.7386E-02 2.2833E-02 2.6764E-02
3.2785E-02 3.8571E-02 4.7133E-02 5.0882E-02 5.2783E-02 5.6945E-02
6.0507E-02 6.2225E-02 6.8540E-02 7.1043E-02 1.4833E-01 1.7503E-01
2.0121E-01 2.1270E-01 2.2778E-01 2.5610E-01 2.6630E-01 2.8566E-01
3.4156E-01 3.4506E-01 3.8312E-01 3.8483E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 5.38E-07 4.56E-07 4.36E-07 4.10E-07 4.49E-07 5.23E-07 5.11E-07
5.36E-07
res: 5.70E-07 5.73E-07 7.45E-07 7.47E-07 7.85E-07 7.60E-07 5.72E-07
6.97E-07
res: 7.92E-07 1.15E-06 1.00E-06 1.42E-06 1.85E-06 9.97E-07 2.28E-06
1.47E-06
res: 2.86E-06 1.34E-06 1.37E-06 1.93E-06 7.91E-07 8.67E-07 5.93E-07
6.03E-07
res: 1.37E-06 8.50E-07 1.66E-06 1.20E-06 1.68E-06 1.27E-06 2.91E-06
6.12E-06
ene: -2.19E-01 -2.06E-01 -1.76E-01 -1.70E-01 -1.13E-01 -1.05E-01 -8.03E-02
-7.36E-02
ene: -1.59E-02 -1.09E-02 -5.18E-03 -3.83E-03 1.95E-03 5.38E-03 8.42E-03
1.26E-02
ene: 2.63E-02 2.76E-02 3.12E-02 3.38E-02 4.88E-02 5.03E-02 5.42E-02
5.68E-02
ene: 5.97E-02 6.10E-02 6.94E-02 7.06E-02 1.64E-01 1.81E-01 1.97E-01
2.17E-01
ene: 2.47E-01 2.70E-01 2.93E-01 3.10E-01 3.30E-01 3.51E-01 3.68E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8256
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1885E-01 -2.0584E-01 -1.7624E-01 -1.6963E-01 -1.1308E-01 -1.0549E-01
-8.0348E-02 -7.3598E-02 -1.5881E-02 -1.0926E-02 -5.1829E-03 -3.8261E-03
1.9529E-03 5.3794E-03 8.4224E-03 1.2593E-02 2.6301E-02 2.7580E-02
3.1187E-02 3.3791E-02 4.8792E-02 5.0308E-02 5.4222E-02 5.6832E-02
5.9701E-02 6.0974E-02 6.9434E-02 7.0560E-02 1.6428E-01 1.8083E-01
1.9715E-01 2.1748E-01 2.4730E-01 2.6997E-01 2.9260E-01 3.1010E-01
3.2953E-01 3.5128E-01 3.6826E-01 3.7296E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 4.34E-07 4.66E-07 6.59E-07 6.73E-07 5.13E-07 6.25E-07 2.75E-07
2.49E-07
res: 4.14E-07 3.48E-07 8.31E-07 9.18E-07 6.23E-07 6.28E-07 5.70E-07
6.82E-07
res: 4.22E-07 6.22E-07 8.05E-07 8.42E-07 1.34E-06 8.71E-07 5.01E-07
5.72E-07
res: 1.13E-06 9.05E-07 9.48E-07 1.04E-06 4.36E-07 3.93E-07 1.61E-06
1.36E-06
res: 1.16E-06 1.21E-06 1.39E-06 1.19E-06 1.76E-06 2.79E-06 9.36E-07
7.36E-07
ene: -3.18E-01 -2.98E-01 -1.50E-01 -1.41E-01 -1.05E-01 -9.08E-02 -3.47E-02
-2.87E-02
ene: -1.16E-02 -8.74E-03 -7.71E-03 -3.70E-03 7.96E-03 1.30E-02 1.34E-02
1.56E-02
ene: 1.89E-02 2.06E-02 3.39E-02 3.61E-02 4.58E-02 5.22E-02 5.45E-02
5.81E-02
ene: 7.34E-02 7.87E-02 1.07E-01 1.31E-01 1.47E-01 1.70E-01 2.44E-01
2.62E-01
ene: 2.90E-01 2.99E-01 3.13E-01 3.32E-01 3.44E-01 3.55E-01 3.71E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8268
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1789E-01 -2.9815E-01 -1.4994E-01 -1.4068E-01 -1.0547E-01 -9.0786E-02
-3.4723E-02 -2.8713E-02 -1.1613E-02 -8.7351E-03 -7.7084E-03 -3.7003E-03
7.9551E-03 1.2982E-02 1.3407E-02 1.5645E-02 1.8917E-02 2.0591E-02
3.3889E-02 3.6110E-02 4.5820E-02 5.2163E-02 5.4512E-02 5.8123E-02
7.3406E-02 7.8713E-02 1.0697E-01 1.3145E-01 1.4651E-01 1.6995E-01
2.4413E-01 2.6180E-01 2.8965E-01 2.9873E-01 3.1289E-01 3.3208E-01
3.4406E-01 3.5549E-01 3.7118E-01 3.8285E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 4.66E-07 4.83E-07 5.99E-07 6.78E-07 5.64E-07 5.83E-07 3.46E-07
3.47E-07
res: 3.34E-07 4.30E-07 9.01E-07 8.69E-07 5.75E-07 5.79E-07 9.84E-07
1.19E-06
res: 7.95E-07 5.95E-07 6.03E-07 7.99E-07 1.32E-06 1.15E-06 4.77E-07
8.14E-07
res: 1.20E-06 1.12E-06 1.27E-06 9.75E-07 5.55E-07 4.62E-07 1.37E-06
1.10E-06
res: 1.70E-06 1.01E-06 1.61E-06 1.26E-06 4.40E-06 3.78E-06 3.18E-06
4.78E-05
ene: -3.12E-01 -2.93E-01 -1.81E-01 -1.67E-01 -7.86E-02 -6.76E-02 -3.53E-02
-3.20E-02
ene: -1.27E-02 -9.44E-03 -4.01E-03 -2.61E-03 6.49E-03 1.06E-02 1.50E-02
1.81E-02
ene: 2.12E-02 2.34E-02 3.35E-02 3.58E-02 4.67E-02 5.14E-02 5.35E-02
5.85E-02
ene: 7.82E-02 8.64E-02 1.10E-01 1.29E-01 1.54E-01 1.76E-01 2.33E-01
2.53E-01
ene: 2.74E-01 2.87E-01 3.07E-01 3.17E-01 3.50E-01 3.72E-01 3.82E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8280
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1228E-01 -2.9339E-01 -1.8099E-01 -1.6710E-01 -7.8558E-02 -6.7580E-02
-3.5289E-02 -3.2010E-02 -1.2745E-02 -9.4361E-03 -4.0103E-03 -2.6065E-03
6.4886E-03 1.0562E-02 1.4991E-02 1.8111E-02 2.1201E-02 2.3439E-02
3.3481E-02 3.5775E-02 4.6653E-02 5.1450E-02 5.3549E-02 5.8467E-02
7.8236E-02 8.6439E-02 1.1042E-01 1.2946E-01 1.5406E-01 1.7613E-01
2.3330E-01 2.5260E-01 2.7390E-01 2.8659E-01 3.0713E-01 3.1691E-01
3.5041E-01 3.7184E-01 3.8196E-01 4.0160E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.4035E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1250E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 11 -185.98884473347 -9.859E-05 3.107E-04 2.814E+00 4.437E-03
1.006E-02
scprqt: <Vxc>= -4.6888045E-01 hartree
nlinear, ilinear 0 0
scfcge: actual 11-3-off 1.0686E+00 -1.859888447335E+02 1.5837E-01, end=1

ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 6.02E-08 1.92E-07 3.90E-07 9.98E-08 7.78E-07 9.73E-07 8.51E-07
8.47E-07
res: 9.10E-07 1.03E-06 1.05E-06 4.87E-07 1.04E-06 3.33E-07 6.45E-07
1.45E-07
res: 1.07E-06 3.51E-07 2.74E-07 4.32E-07 4.12E-07 2.96E-07 2.27E-07
4.81E-08
res: 9.52E-07 7.79E-07 6.86E-07 1.13E-06 1.28E-06 1.57E-06 8.27E-07
4.39E-07
res: 4.85E-07 6.46E-07 6.10E-07 5.47E-07 3.54E-07 3.25E-07 3.78E-07
2.37E-05
ene: -3.49E-01 -2.36E-01 -1.70E-01 -1.53E-01 -9.92E-02 -8.67E-02 -3.27E-02
-1.85E-02
ene: -1.68E-02 -1.59E-02 -1.06E-02 -2.20E-03 -3.27E-04 5.92E-03 1.66E-02
2.36E-02
ene: 2.51E-02 3.12E-02 3.96E-02 4.29E-02 4.59E-02 4.94E-02 5.42E-02
6.01E-02
ene: 6.87E-02 8.82E-02 9.01E-02 9.68E-02 1.56E-01 1.84E-01 2.20E-01
2.68E-01
ene: 2.94E-01 3.13E-01 3.18E-01 3.20E-01 3.74E-01 3.83E-01 3.94E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8460
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4942E-01 -2.3555E-01 -1.7034E-01 -1.5291E-01 -9.9202E-02 -8.6664E-02
-3.2748E-02 -1.8471E-02 -1.6756E-02 -1.5905E-02 -1.0571E-02 -2.1962E-03
-3.2688E-04 5.9244E-03 1.6587E-02 2.3575E-02 2.5113E-02 3.1183E-02
3.9598E-02 4.2865E-02 4.5929E-02 4.9437E-02 5.4224E-02 6.0124E-02
6.8730E-02 8.8176E-02 9.0123E-02 9.6796E-02 1.5559E-01 1.8360E-01
2.1989E-01 2.6811E-01 2.9415E-01 3.1327E-01 3.1793E-01 3.2001E-01
3.7387E-01 3.8321E-01 3.9393E-01 4.0826E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 6.35E-08 1.50E-07 1.80E-07 3.89E-07 1.06E-06 7.23E-07 7.41E-07
7.77E-07
res: 7.52E-07 7.76E-07 9.27E-07 7.37E-07 8.77E-07 7.49E-07 7.20E-07
5.34E-07
res: 7.20E-07 3.03E-07 3.27E-07 4.91E-07 4.71E-07 3.71E-07 1.69E-07
1.91E-07
res: 7.74E-07 7.58E-07 8.61E-07 7.24E-07 1.41E-06 1.44E-06 8.56E-07
4.60E-07
res: 4.42E-07 6.07E-07 4.95E-07 7.25E-07 4.78E-07 2.70E-07 5.99E-07
1.61E-06
ene: -3.43E-01 -2.46E-01 -1.77E-01 -1.57E-01 -1.00E-01 -6.67E-02 -4.91E-02
-1.98E-02
ene: -1.80E-02 -7.63E-03 -4.66E-03 -9.74E-04 4.59E-04 6.42E-03 1.65E-02
2.41E-02
ene: 2.59E-02 3.05E-02 3.54E-02 4.25E-02 4.47E-02 4.79E-02 5.50E-02
5.79E-02
ene: 6.70E-02 8.14E-02 1.00E-01 1.03E-01 1.78E-01 2.03E-01 2.12E-01
2.71E-01
ene: 2.90E-01 3.04E-01 3.12E-01 3.19E-01 3.50E-01 3.75E-01 3.98E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8472
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4311E-01 -2.4558E-01 -1.7707E-01 -1.5688E-01 -1.0028E-01 -6.6695E-02
-4.9124E-02 -1.9820E-02 -1.8046E-02 -7.6299E-03 -4.6554E-03 -9.7360E-04
4.5897E-04 6.4184E-03 1.6523E-02 2.4081E-02 2.5928E-02 3.0476E-02
3.5382E-02 4.2455E-02 4.4689E-02 4.7875E-02 5.5038E-02 5.7909E-02
6.6977E-02 8.1380E-02 1.0045E-01 1.0293E-01 1.7848E-01 2.0251E-01
2.1211E-01 2.7102E-01 2.9039E-01 3.0371E-01 3.1212E-01 3.1920E-01
3.5030E-01 3.7538E-01 3.9806E-01 4.0876E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 6.14E-08 8.78E-08 2.16E-07 5.24E-07 6.93E-07 7.00E-07 1.07E-06
7.31E-07
res: 7.53E-07 7.27E-07 9.45E-07 8.37E-07 6.13E-07 1.08E-06 8.42E-07
7.32E-07
res: 4.51E-07 4.41E-07 4.44E-07 5.12E-07 3.87E-07 5.04E-07 1.72E-07
1.92E-07
res: 5.07E-07 3.34E-07 1.25E-06 7.20E-07 7.38E-07 1.41E-06 1.06E-06
5.83E-07
res: 4.55E-07 5.39E-07 5.46E-07 6.92E-07 7.07E-07 3.02E-07 5.01E-07
5.06E-07
ene: -3.31E-01 -2.66E-01 -1.78E-01 -1.56E-01 -1.09E-01 -7.27E-02 -3.54E-02
-1.84E-02
ene: -1.67E-02 -5.81E-03 -2.06E-03 -5.69E-04 2.25E-03 1.07E-02 1.72E-02
2.23E-02
ene: 2.77E-02 2.89E-02 3.21E-02 4.04E-02 4.28E-02 4.70E-02 5.58E-02
5.64E-02
ene: 6.49E-02 7.21E-02 1.18E-01 1.22E-01 1.91E-01 2.03E-01 2.37E-01
2.74E-01
ene: 2.77E-01 2.98E-01 3.03E-01 3.19E-01 3.29E-01 3.65E-01 3.90E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8484
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3072E-01 -2.6617E-01 -1.7806E-01 -1.5627E-01 -1.0853E-01 -7.2739E-02
-3.5396E-02 -1.8410E-02 -1.6722E-02 -5.8075E-03 -2.0577E-03 -5.6880E-04
2.2532E-03 1.0690E-02 1.7154E-02 2.2273E-02 2.7739E-02 2.8931E-02
3.2136E-02 4.0404E-02 4.2812E-02 4.6980E-02 5.5760E-02 5.6410E-02
6.4912E-02 7.2145E-02 1.1816E-01 1.2233E-01 1.9145E-01 2.0302E-01
2.3721E-01 2.7429E-01 2.7710E-01 2.9793E-01 3.0311E-01 3.1920E-01
3.2894E-01 3.6490E-01 3.9012E-01 3.9473E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 5.79E-08 6.12E-08 3.45E-07 4.88E-07 4.99E-07 5.36E-07 1.03E-06
8.43E-07
res: 8.74E-07 7.72E-07 9.67E-07 9.17E-07 5.44E-07 9.86E-07 9.67E-07
6.93E-07
res: 6.28E-07 6.07E-07 4.14E-07 4.49E-07 4.15E-07 4.56E-07 1.46E-07
1.53E-07
res: 3.26E-07 2.01E-07 7.15E-07 1.42E-06 6.97E-07 1.31E-06 8.31E-07
7.48E-07
res: 5.19E-07 5.14E-07 6.77E-07 7.55E-07 7.17E-07 3.93E-07 5.27E-07
4.80E-07
ene: -3.13E-01 -2.90E-01 -1.71E-01 -1.61E-01 -1.06E-01 -9.23E-02 -1.83E-02
-1.52E-02
ene: -1.41E-02 -1.15E-02 -1.17E-03 7.60E-04 8.26E-03 1.14E-02 1.70E-02
1.84E-02
ene: 2.78E-02 2.88E-02 3.40E-02 3.72E-02 4.26E-02 4.43E-02 5.68E-02
5.72E-02
ene: 6.37E-02 6.59E-02 1.45E-01 1.50E-01 1.69E-01 1.88E-01 2.64E-01
2.75E-01
ene: 2.86E-01 2.94E-01 2.97E-01 3.14E-01 3.38E-01 3.57E-01 3.66E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8496
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1280E-01 -2.9046E-01 -1.7087E-01 -1.6126E-01 -1.0622E-01 -9.2313E-02
-1.8254E-02 -1.5225E-02 -1.4098E-02 -1.1539E-02 -1.1682E-03 7.5980E-04
8.2597E-03 1.1373E-02 1.7018E-02 1.8383E-02 2.7808E-02 2.8847E-02
3.3972E-02 3.7184E-02 4.2590E-02 4.4250E-02 5.6774E-02 5.7228E-02
6.3741E-02 6.5941E-02 1.4516E-01 1.4955E-01 1.6939E-01 1.8842E-01
2.6434E-01 2.7540E-01 2.8567E-01 2.9385E-01 2.9739E-01 3.1400E-01
3.3788E-01 3.5733E-01 3.6611E-01 3.7884E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 7.71E-08 2.22E-07 4.31E-07 2.23E-07 9.21E-07 6.53E-07 1.06E-06
1.04E-06
res: 9.36E-07 9.20E-07 1.18E-06 8.17E-07 4.64E-07 6.49E-07 1.03E-06
1.28E-06
res: 3.24E-07 5.58E-07 6.07E-07 4.62E-07 6.39E-07 1.69E-07 1.26E-07
2.85E-07
res: 7.52E-07 9.88E-07 8.01E-07 1.21E-06 1.06E-06 1.35E-06 1.59E-06
7.42E-07
res: 7.76E-07 3.07E-07 7.23E-07 4.62E-07 6.26E-07 4.14E-07 3.65E-07
1.05E-06
ene: -3.34E-01 -2.23E-01 -1.59E-01 -1.46E-01 -9.47E-02 -7.94E-02 -4.75E-02
-3.85E-02
ene: -2.72E-02 -1.48E-02 -8.38E-03 -2.98E-03 6.93E-03 8.70E-03 1.27E-02
1.94E-02
ene: 2.23E-02 2.84E-02 3.46E-02 3.79E-02 4.22E-02 4.87E-02 5.71E-02
6.05E-02
ene: 7.21E-02 8.36E-02 9.04E-02 1.01E-01 1.54E-01 1.64E-01 1.92E-01
2.10E-01
ene: 2.44E-01 2.95E-01 3.11E-01 3.38E-01 3.52E-01 3.87E-01 3.95E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8508
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3395E-01 -2.2328E-01 -1.5872E-01 -1.4597E-01 -9.4666E-02 -7.9354E-02
-4.7468E-02 -3.8537E-02 -2.7172E-02 -1.4839E-02 -8.3843E-03 -2.9751E-03
6.9329E-03 8.7036E-03 1.2691E-02 1.9435E-02 2.2288E-02 2.8409E-02
3.4587E-02 3.7927E-02 4.2164E-02 4.8723E-02 5.7088E-02 6.0533E-02
7.2076E-02 8.3598E-02 9.0363E-02 1.0136E-01 1.5410E-01 1.6404E-01
1.9214E-01 2.0951E-01 2.4436E-01 2.9452E-01 3.1087E-01 3.3806E-01
3.5181E-01 3.8662E-01 3.9514E-01 4.2157E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 8.13E-08 1.83E-07 2.22E-07 4.82E-07 9.76E-07 9.01E-07 8.34E-07
9.49E-07
res: 9.11E-07 9.28E-07 9.77E-07 8.33E-07 9.41E-07 7.60E-07 9.30E-07
1.08E-06
res: 4.60E-07 5.99E-07 5.54E-07 3.27E-07 3.99E-07 4.40E-07 1.74E-07
3.32E-07
res: 7.97E-07 9.33E-07 1.00E-06 8.73E-07 1.00E-06 1.35E-06 1.19E-06
1.10E-06
res: 7.23E-07 7.00E-07 3.97E-07 5.74E-07 6.88E-07 4.72E-07 6.05E-07
8.34E-06
ene: -3.28E-01 -2.33E-01 -1.66E-01 -1.48E-01 -9.39E-02 -6.18E-02 -5.52E-02
-4.63E-02
ene: -1.81E-02 -1.25E-02 -7.50E-03 -1.52E-03 7.01E-03 7.88E-03 9.53E-03
1.92E-02
ene: 2.24E-02 2.67E-02 3.36E-02 3.97E-02 4.33E-02 4.59E-02 5.44E-02
6.13E-02
ene: 7.79E-02 7.98E-02 8.45E-02 1.04E-01 1.50E-01 1.86E-01 2.03E-01
2.21E-01
ene: 2.37E-01 2.86E-01 3.26E-01 3.33E-01 3.49E-01 3.85E-01 3.92E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8520
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2776E-01 -2.3302E-01 -1.6581E-01 -1.4840E-01 -9.3862E-02 -6.1779E-02
-5.5152E-02 -4.6284E-02 -1.8103E-02 -1.2454E-02 -7.5009E-03 -1.5210E-03
7.0126E-03 7.8841E-03 9.5250E-03 1.9155E-02 2.2443E-02 2.6744E-02
3.3567E-02 3.9717E-02 4.3346E-02 4.5923E-02 5.4393E-02 6.1315E-02
7.7862E-02 7.9828E-02 8.4500E-02 1.0383E-01 1.5034E-01 1.8648E-01
2.0272E-01 2.2141E-01 2.3650E-01 2.8551E-01 3.2615E-01 3.3312E-01
3.4928E-01 3.8540E-01 3.9238E-01 4.2083E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 8.27E-08 1.27E-07 2.66E-07 5.79E-07 7.65E-07 8.57E-07 7.78E-07
1.01E-06
res: 9.22E-07 9.09E-07 8.20E-07 8.84E-07 9.09E-07 7.59E-07 1.19E-06
8.06E-07
res: 5.69E-07 6.10E-07 5.22E-07 3.73E-07 3.11E-07 4.27E-07 2.65E-07
3.76E-07
res: 3.30E-07 6.92E-07 8.11E-07 1.27E-06 9.54E-07 8.64E-07 1.32E-06
7.52E-07
res: 1.01E-06 8.11E-07 5.55E-07 7.03E-07 5.33E-07 4.17E-07 1.08E-06
8.88E-07
ene: -3.16E-01 -2.53E-01 -1.67E-01 -1.48E-01 -9.75E-02 -7.05E-02 -4.61E-02
-3.81E-02
ene: -1.81E-02 -1.18E-02 -3.36E-03 5.10E-04 1.73E-03 6.01E-03 1.40E-02
1.84E-02
ene: 2.22E-02 2.44E-02 3.29E-02 3.80E-02 4.17E-02 4.75E-02 5.25E-02
6.16E-02
ene: 7.23E-02 7.69E-02 9.15E-02 1.24E-01 1.36E-01 2.11E-01 2.12E-01
2.37E-01
ene: 2.43E-01 2.71E-01 3.08E-01 3.30E-01 3.72E-01 3.75E-01 3.94E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8532
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1563E-01 -2.5286E-01 -1.6719E-01 -1.4838E-01 -9.7529E-02 -7.0472E-02
-4.6123E-02 -3.8070E-02 -1.8062E-02 -1.1787E-02 -3.3637E-03 5.0975E-04
1.7314E-03 6.0075E-03 1.3986E-02 1.8390E-02 2.2156E-02 2.4377E-02
3.2918E-02 3.7984E-02 4.1653E-02 4.7527E-02 5.2515E-02 6.1631E-02
7.2270E-02 7.6923E-02 9.1454E-02 1.2433E-01 1.3639E-01 2.1089E-01
2.1237E-01 2.3741E-01 2.4348E-01 2.7071E-01 3.0800E-01 3.2987E-01
3.7152E-01 3.7472E-01 3.9443E-01 3.9714E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 8.35E-08 9.31E-08 3.88E-07 5.32E-07 6.25E-07 6.90E-07 7.18E-07
8.57E-07
res: 9.64E-07 9.11E-07 8.78E-07 8.49E-07 9.12E-07 8.97E-07 9.85E-07
8.51E-07
res: 5.88E-07 5.66E-07 4.96E-07 4.55E-07 3.37E-07 3.27E-07 2.28E-07
2.70E-07
res: 3.66E-07 4.82E-07 8.27E-07 8.75E-07 1.35E-06 1.21E-06 8.07E-07
7.61E-07
res: 9.70E-07 8.75E-07 6.20E-07 6.12E-07 6.73E-07 6.77E-07 8.49E-07
7.18E-07
ene: -2.98E-01 -2.76E-01 -1.61E-01 -1.53E-01 -9.52E-02 -8.48E-02 -3.76E-02
-2.89E-02
ene: -2.24E-02 -1.72E-02 -1.50E-03 1.59E-03 5.01E-03 6.39E-03 1.56E-02
1.85E-02
ene: 2.14E-02 2.20E-02 3.30E-02 3.43E-02 4.30E-02 4.46E-02 5.62E-02
5.97E-02
ene: 7.07E-02 7.31E-02 1.05E-01 1.20E-01 1.58E-01 1.97E-01 2.22E-01
2.35E-01
ene: 2.58E-01 2.72E-01 3.10E-01 3.32E-01 3.47E-01 3.66E-01 4.04E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8544
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9813E-01 -2.7638E-01 -1.6105E-01 -1.5289E-01 -9.5210E-02 -8.4769E-02
-3.7644E-02 -2.8868E-02 -2.2418E-02 -1.7227E-02 -1.5013E-03 1.5853E-03
5.0125E-03 6.3866E-03 1.5635E-02 1.8464E-02 2.1405E-02 2.2048E-02
3.3026E-02 3.4312E-02 4.2951E-02 4.4570E-02 5.6163E-02 5.9723E-02
7.0717E-02 7.3144E-02 1.0508E-01 1.2044E-01 1.5842E-01 1.9698E-01
2.2233E-01 2.3465E-01 2.5814E-01 2.7217E-01 3.1040E-01 3.3166E-01
3.4690E-01 3.6598E-01 4.0376E-01 4.0823E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 9.70E-08 2.97E-07 4.06E-07 4.22E-07 4.57E-07 9.31E-07 9.12E-07
1.48E-06
res: 8.99E-07 1.07E-06 1.01E-06 8.69E-07 4.97E-07 1.14E-06 7.47E-07
1.15E-06
res: 1.15E-06 7.77E-07 7.72E-07 7.66E-07 4.63E-07 3.06E-07 1.82E-07
3.52E-07
res: 5.24E-07 9.24E-07 9.36E-07 1.21E-06 1.03E-06 1.23E-06 1.06E-06
1.38E-06
res: 1.22E-06 6.33E-07 8.42E-07 7.51E-07 7.45E-07 5.06E-07 4.55E-07
5.82E-06
ene: -3.04E-01 -2.00E-01 -1.57E-01 -1.38E-01 -1.04E-01 -7.31E-02 -5.94E-02
-5.62E-02
ene: -3.34E-02 -1.89E-02 -4.90E-03 -1.78E-03 5.90E-03 8.96E-03 1.62E-02
1.86E-02
ene: 2.03E-02 2.28E-02 3.23E-02 4.01E-02 4.69E-02 5.08E-02 5.36E-02
6.08E-02
ene: 6.59E-02 8.36E-02 9.40E-02 1.03E-01 1.25E-01 1.38E-01 1.76E-01
2.02E-01
ene: 2.10E-01 2.41E-01 2.65E-01 2.97E-01 3.10E-01 3.58E-01 3.93E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8556
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0366E-01 -1.9978E-01 -1.5666E-01 -1.3762E-01 -1.0378E-01 -7.3087E-02
-5.9438E-02 -5.6221E-02 -3.3399E-02 -1.8893E-02 -4.9039E-03 -1.7751E-03
5.9000E-03 8.9560E-03 1.6166E-02 1.8579E-02 2.0295E-02 2.2785E-02
3.2321E-02 4.0098E-02 4.6868E-02 5.0751E-02 5.3596E-02 6.0799E-02
6.5901E-02 8.3634E-02 9.3960E-02 1.0307E-01 1.2541E-01 1.3834E-01
1.7552E-01 2.0226E-01 2.1028E-01 2.4072E-01 2.6462E-01 2.9702E-01
3.0959E-01 3.5765E-01 3.9341E-01 4.6327E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 1.03E-07 2.57E-07 4.07E-07 3.88E-07 4.71E-07 1.04E-06 1.22E-06
9.86E-07
res: 1.04E-06 1.13E-06 9.75E-07 8.66E-07 5.53E-07 1.14E-06 1.06E-06
8.29E-07
res: 1.03E-06 8.40E-07 7.54E-07 6.11E-07 3.78E-07 5.15E-07 2.69E-07
4.36E-07
res: 6.14E-07 7.78E-07 9.82E-07 1.00E-06 9.91E-07 1.14E-06 1.11E-06
1.28E-06
res: 1.07E-06 1.04E-06 7.22E-07 6.01E-07 7.28E-07 4.73E-07 4.70E-07
4.48E-07
ene: -2.98E-01 -2.09E-01 -1.56E-01 -1.45E-01 -9.63E-02 -7.15E-02 -6.63E-02
-5.85E-02
ene: -2.06E-02 -1.64E-02 -5.85E-03 -7.35E-04 3.53E-03 7.99E-03 1.03E-02
1.56E-02
ene: 2.00E-02 2.16E-02 3.37E-02 4.11E-02 4.54E-02 4.89E-02 5.22E-02
6.17E-02
ene: 6.91E-02 7.95E-02 8.48E-02 1.09E-01 1.16E-01 1.56E-01 1.72E-01
2.16E-01
ene: 2.24E-01 2.45E-01 2.70E-01 2.84E-01 3.36E-01 3.93E-01 4.01E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8568
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9774E-01 -2.0893E-01 -1.5572E-01 -1.4505E-01 -9.6282E-02 -7.1501E-02
-6.6287E-02 -5.8472E-02 -2.0594E-02 -1.6449E-02 -5.8507E-03 -7.3479E-04
3.5339E-03 7.9947E-03 1.0269E-02 1.5564E-02 2.0015E-02 2.1558E-02
3.3697E-02 4.1107E-02 4.5395E-02 4.8913E-02 5.2213E-02 6.1653E-02
6.9096E-02 7.9545E-02 8.4762E-02 1.0915E-01 1.1563E-01 1.5551E-01
1.7245E-01 2.1601E-01 2.2446E-01 2.4535E-01 2.6972E-01 2.8369E-01
3.3562E-01 3.9321E-01 4.0144E-01 4.1280E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 1.08E-07 1.91E-07 4.28E-07 4.84E-07 5.79E-07 1.10E-06 7.36E-07
9.84E-07
res: 1.03E-06 8.60E-07 9.91E-07 9.61E-07 8.93E-07 9.29E-07 9.45E-07
7.61E-07
res: 7.16E-07 9.27E-07 6.99E-07 4.28E-07 4.60E-07 4.08E-07 4.41E-07
4.46E-07
res: 5.03E-07 6.02E-07 8.45E-07 9.00E-07 1.34E-06 1.11E-06 1.07E-06
1.13E-06
res: 1.03E-06 1.07E-06 7.88E-07 5.50E-07 6.46E-07 6.14E-07 8.87E-07
1.13E-06
ene: -2.86E-01 -2.27E-01 -1.54E-01 -1.47E-01 -8.79E-02 -7.75E-02 -7.47E-02
-4.70E-02
ene: -2.07E-02 -1.42E-02 -5.52E-03 -2.68E-03 -5.56E-04 4.87E-03 9.56E-03
1.25E-02
ene: 1.83E-02 2.16E-02 3.32E-02 3.66E-02 4.66E-02 4.88E-02 5.20E-02
6.09E-02
ene: 7.16E-02 7.67E-02 8.31E-02 1.03E-01 1.33E-01 1.64E-01 1.77E-01
2.08E-01
ene: 2.32E-01 2.57E-01 2.85E-01 3.21E-01 3.49E-01 3.75E-01 4.13E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8580
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8617E-01 -2.2722E-01 -1.5386E-01 -1.4720E-01 -8.7906E-02 -7.7511E-02
-7.4693E-02 -4.7043E-02 -2.0656E-02 -1.4228E-02 -5.5193E-03 -2.6751E-03
-5.5600E-04 4.8710E-03 9.5620E-03 1.2472E-02 1.8296E-02 2.1600E-02
3.3199E-02 3.6608E-02 4.6596E-02 4.8750E-02 5.2029E-02 6.0941E-02
7.1550E-02 7.6720E-02 8.3113E-02 1.0305E-01 1.3272E-01 1.6373E-01
1.7748E-01 2.0798E-01 2.3210E-01 2.5702E-01 2.8514E-01 3.2100E-01
3.4918E-01 3.7477E-01 4.1315E-01 4.1545E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 1.17E-07 1.41E-07 5.09E-07 5.45E-07 7.05E-07 8.49E-07 5.74E-07
7.90E-07
res: 8.91E-07 9.77E-07 9.55E-07 9.01E-07 9.17E-07 8.83E-07 8.56E-07
7.37E-07
res: 8.54E-07 9.12E-07 5.79E-07 4.77E-07 4.58E-07 4.40E-07 4.49E-07
3.57E-07
res: 5.10E-07 5.94E-07 7.46E-07 8.11E-07 1.24E-06 1.13E-06 1.07E-06
1.13E-06
res: 9.97E-07 1.03E-06 6.83E-07 5.67E-07 6.75E-07 7.38E-07 4.88E-07
5.34E-06
ene: -2.70E-01 -2.49E-01 -1.50E-01 -1.48E-01 -8.83E-02 -8.55E-02 -6.10E-02
-3.98E-02
ene: -3.49E-02 -2.60E-02 -3.87E-03 -3.00E-03 5.08E-03 8.51E-03 1.01E-02
1.28E-02
ene: 1.59E-02 1.82E-02 3.19E-02 3.25E-02 4.71E-02 4.81E-02 5.57E-02
5.90E-02
ene: 7.39E-02 7.69E-02 8.53E-02 9.27E-02 1.59E-01 1.70E-01 1.82E-01
1.96E-01
ene: 2.32E-01 2.53E-01 3.20E-01 3.44E-01 3.61E-01 3.75E-01 3.89E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8592
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6955E-01 -2.4908E-01 -1.5040E-01 -1.4771E-01 -8.8345E-02 -8.5473E-02
-6.1020E-02 -3.9819E-02 -3.4945E-02 -2.6002E-02 -3.8693E-03 -3.0009E-03
5.0762E-03 8.5098E-03 1.0101E-02 1.2818E-02 1.5912E-02 1.8190E-02
3.1850E-02 3.2461E-02 4.7053E-02 4.8052E-02 5.5684E-02 5.8969E-02
7.3935E-02 7.6899E-02 8.5315E-02 9.2739E-02 1.5880E-01 1.7041E-01
1.8160E-01 1.9562E-01 2.3193E-01 2.5310E-01 3.1951E-01 3.4377E-01
3.6066E-01 3.7481E-01 3.8923E-01 4.2895E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 1.27E-07 1.94E-07 4.47E-07 6.04E-07 7.89E-07 8.72E-07 8.51E-07
1.31E-06
res: 1.21E-06 1.35E-06 9.82E-07 8.43E-07 5.20E-07 4.96E-07 8.42E-07
9.84E-07
res: 1.13E-06 1.26E-06 1.16E-06 1.18E-06 2.48E-07 2.60E-07 4.29E-07
2.81E-07
res: 6.85E-07 6.94E-07 1.11E-06 8.40E-07 7.53E-07 1.04E-06 1.10E-06
1.13E-06
res: 1.14E-06 1.16E-06 1.04E-06 1.07E-06 7.64E-07 6.51E-07 3.91E-07
1.93E-06
ene: -2.60E-01 -2.06E-01 -1.68E-01 -1.40E-01 -8.26E-02 -7.83E-02 -7.47E-02
-4.60E-02
ene: -3.69E-02 -2.61E-02 -1.80E-02 -6.12E-03 7.54E-03 1.02E-02 1.96E-02
2.12E-02
ene: 3.02E-02 3.34E-02 3.77E-02 4.13E-02 5.04E-02 5.26E-02 5.70E-02
5.94E-02
ene: 6.31E-02 6.45E-02 8.63E-02 8.87E-02 1.05E-01 1.17E-01 1.84E-01
2.08E-01
ene: 2.12E-01 2.25E-01 2.41E-01 2.56E-01 2.68E-01 3.00E-01 4.26E-01
4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8604
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6003E-01 -2.0634E-01 -1.6811E-01 -1.4004E-01 -8.2581E-02 -7.8261E-02
-7.4703E-02 -4.6022E-02 -3.6917E-02 -2.6101E-02 -1.7976E-02 -6.1209E-03
7.5444E-03 1.0227E-02 1.9610E-02 2.1246E-02 3.0165E-02 3.3352E-02
3.7675E-02 4.1264E-02 5.0435E-02 5.2558E-02 5.6954E-02 5.9371E-02
6.3066E-02 6.4508E-02 8.6338E-02 8.8736E-02 1.0516E-01 1.1737E-01
1.8381E-01 2.0796E-01 2.1203E-01 2.2485E-01 2.4097E-01 2.5567E-01
2.6829E-01 2.9959E-01 4.2556E-01 4.6966E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 1.35E-07 2.06E-07 4.04E-07 5.62E-07 6.56E-07 8.70E-07 8.52E-07
1.23E-06
res: 1.31E-06 1.18E-06 1.02E-06 8.96E-07 6.10E-07 5.69E-07 8.36E-07
6.86E-07
res: 1.05E-06 1.09E-06 9.27E-07 1.06E-06 4.22E-07 4.09E-07 3.11E-07
6.15E-07
res: 5.40E-07 7.50E-07 9.70E-07 9.00E-07 1.18E-06 1.19E-06 1.17E-06
1.20E-06
res: 1.00E-06 9.49E-07 1.15E-06 9.27E-07 6.88E-07 6.04E-07 5.77E-07
7.78E-07
ene: -2.55E-01 -2.02E-01 -1.76E-01 -1.46E-01 -8.72E-02 -7.46E-02 -6.92E-02
-5.40E-02
ene: -2.81E-02 -2.69E-02 -1.57E-02 -8.09E-03 4.53E-03 8.30E-03 1.29E-02
1.53E-02
ene: 2.92E-02 3.18E-02 3.67E-02 4.33E-02 5.08E-02 5.48E-02 5.74E-02
5.98E-02
ene: 6.21E-02 6.70E-02 7.57E-02 8.27E-02 1.19E-01 1.33E-01 1.71E-01
1.93E-01
ene: 2.17E-01 2.26E-01 2.51E-01 2.88E-01 2.93E-01 3.40E-01 4.28E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8616
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5458E-01 -2.0181E-01 -1.7635E-01 -1.4647E-01 -8.7203E-02 -7.4621E-02
-6.9220E-02 -5.4047E-02 -2.8117E-02 -2.6931E-02 -1.5737E-02 -8.0912E-03
4.5281E-03 8.2961E-03 1.2893E-02 1.5341E-02 2.9183E-02 3.1787E-02
3.6663E-02 4.3251E-02 5.0846E-02 5.4830E-02 5.7357E-02 5.9848E-02
6.2097E-02 6.7034E-02 7.5699E-02 8.2654E-02 1.1875E-01 1.3306E-01
1.7107E-01 1.9308E-01 2.1690E-01 2.2640E-01 2.5109E-01 2.8798E-01
2.9345E-01 3.4047E-01 4.2839E-01 4.4320E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 1.49E-07 2.41E-07 3.09E-07 5.00E-07 5.88E-07 9.86E-07 8.27E-07
1.08E-06
res: 1.06E-06 1.04E-06 1.07E-06 1.12E-06 5.42E-07 6.61E-07 7.36E-07
5.87E-07
res: 8.25E-07 1.14E-06 9.07E-07 1.27E-06 3.70E-07 3.53E-07 3.96E-07
5.14E-07
res: 5.69E-07 7.86E-07 8.20E-07 9.16E-07 1.30E-06 1.17E-06 1.14E-06
1.25E-06
res: 9.76E-07 9.16E-07 1.00E-06 8.14E-07 6.01E-07 6.53E-07 4.60E-07
2.33E-06
ene: -2.44E-01 -1.93E-01 -1.92E-01 -1.56E-01 -8.84E-02 -7.28E-02 -6.36E-02
-5.90E-02
ene: -2.87E-02 -1.85E-02 -1.43E-02 -1.04E-02 1.06E-03 4.73E-03 7.94E-03
1.11E-02
ene: 2.51E-02 2.74E-02 3.18E-02 4.07E-02 5.14E-02 5.49E-02 5.68E-02
6.10E-02
ene: 6.45E-02 6.88E-02 7.23E-02 7.75E-02 1.37E-01 1.44E-01 1.60E-01
1.78E-01
ene: 2.22E-01 2.49E-01 2.82E-01 3.25E-01 3.37E-01 3.85E-01 3.90E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8628
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4399E-01 -1.9330E-01 -1.9193E-01 -1.5633E-01 -8.8431E-02 -7.2772E-02
-6.3642E-02 -5.8961E-02 -2.8750E-02 -1.8459E-02 -1.4300E-02 -1.0353E-02
1.0562E-03 4.7269E-03 7.9390E-03 1.1130E-02 2.5106E-02 2.7441E-02
3.1808E-02 4.0745E-02 5.1352E-02 5.4887E-02 5.6773E-02 6.1020E-02
6.4532E-02 6.8833E-02 7.2254E-02 7.7456E-02 1.3682E-01 1.4427E-01
1.5996E-01 1.7792E-01 2.2208E-01 2.4929E-01 2.8217E-01 3.2525E-01
3.3719E-01 3.8512E-01 3.9024E-01 4.2266E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 1.77E-07 2.29E-07 3.10E-07 4.04E-07 6.98E-07 9.03E-07 8.81E-07
9.74E-07
res: 7.35E-07 9.29E-07 1.00E-06 1.09E-06 5.53E-07 7.27E-07 8.32E-07
6.54E-07
res: 8.31E-07 1.12E-06 7.36E-07 1.19E-06 3.61E-07 3.73E-07 4.12E-07
4.42E-07
res: 6.30E-07 7.12E-07 8.17E-07 8.37E-07 1.20E-06 1.13E-06 1.16E-06
1.23E-06
res: 9.73E-07 9.42E-07 8.55E-07 8.93E-07 4.62E-07 4.22E-07 8.33E-07
1.11E-06
ene: -2.29E-01 -2.11E-01 -1.82E-01 -1.69E-01 -8.48E-02 -7.79E-02 -6.01E-02
-5.82E-02
ene: -2.68E-02 -2.10E-02 -1.03E-02 -9.40E-03 1.31E-03 2.91E-03 3.62E-03
8.19E-03
ene: 2.25E-02 2.35E-02 2.92E-02 3.30E-02 5.23E-02 5.35E-02 5.88E-02
6.08E-02
ene: 6.68E-02 6.84E-02 7.39E-02 7.51E-02 1.48E-01 1.49E-01 1.56E-01
1.65E-01
ene: 2.49E-01 2.86E-01 2.93E-01 3.34E-01 3.62E-01 3.86E-01 4.04E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8640
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2898E-01 -2.1086E-01 -1.8160E-01 -1.6858E-01 -8.4758E-02 -7.7945E-02
-6.0073E-02 -5.8191E-02 -2.6790E-02 -2.1048E-02 -1.0334E-02 -9.4028E-03
1.3084E-03 2.9142E-03 3.6172E-03 8.1928E-03 2.2516E-02 2.3510E-02
2.9171E-02 3.3031E-02 5.2339E-02 5.3508E-02 5.8813E-02 6.0833E-02
6.6771E-02 6.8357E-02 7.3897E-02 7.5110E-02 1.4763E-01 1.4925E-01
1.5565E-01 1.6487E-01 2.4887E-01 2.8615E-01 2.9262E-01 3.3419E-01
3.6227E-01 3.8577E-01 4.0365E-01 4.1218E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 6.01E-08 1.27E-07 3.18E-07 3.77E-07 9.17E-07 7.16E-07 7.70E-07
1.14E-06
res: 8.19E-07 8.29E-07 8.09E-07 5.21E-07 9.52E-07 4.21E-07 6.02E-07
1.72E-07
res: 3.77E-07 7.75E-07 5.68E-07 3.95E-07 4.19E-07 6.63E-07 2.87E-07
3.10E-08
res: 1.12E-06 1.04E-06 8.15E-07 8.29E-07 1.33E-06 1.56E-06 8.90E-07
7.18E-07
res: 6.76E-07 4.86E-07 4.77E-07 6.27E-07 2.53E-07 5.97E-07 7.04E-07
5.65E-06
ene: -3.44E-01 -2.52E-01 -1.67E-01 -1.44E-01 -1.06E-01 -6.93E-02 -4.64E-02
-2.18E-02
ene: -1.72E-02 -1.59E-02 -9.93E-03 -2.03E-03 1.93E-03 8.50E-03 1.75E-02
2.11E-02
ene: 2.85E-02 3.36E-02 3.65E-02 3.93E-02 4.67E-02 4.99E-02 5.19E-02
5.96E-02
ene: 7.32E-02 8.45E-02 9.52E-02 1.05E-01 1.58E-01 2.01E-01 2.11E-01
2.64E-01
ene: 2.89E-01 2.96E-01 3.15E-01 3.24E-01 3.72E-01 3.85E-01 3.95E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8652
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4403E-01 -2.5241E-01 -1.6711E-01 -1.4445E-01 -1.0637E-01 -6.9254E-02
-4.6375E-02 -2.1810E-02 -1.7194E-02 -1.5901E-02 -9.9317E-03 -2.0315E-03
1.9327E-03 8.4976E-03 1.7505E-02 2.1055E-02 2.8462E-02 3.3605E-02
3.6453E-02 3.9262E-02 4.6699E-02 4.9883E-02 5.1871E-02 5.9573E-02
7.3247E-02 8.4462E-02 9.5157E-02 1.0501E-01 1.5806E-01 2.0144E-01
2.1085E-01 2.6399E-01 2.8874E-01 2.9596E-01 3.1469E-01 3.2391E-01
3.7165E-01 3.8472E-01 3.9466E-01 4.0765E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 6.64E-08 1.20E-07 1.35E-07 6.30E-07 7.41E-07 7.76E-07 1.07E-06
1.14E-06
res: 8.52E-07 8.30E-07 7.53E-07 7.70E-07 7.28E-07 6.78E-07 7.04E-07
2.55E-07
res: 3.65E-07 6.92E-07 4.60E-07 5.23E-07 4.36E-07 5.38E-07 5.12E-07
1.14E-07
res: 9.62E-07 1.25E-06 8.78E-07 8.14E-07 1.45E-06 9.04E-07 1.32E-06
5.19E-07
res: 8.63E-07 5.06E-07 5.00E-07 5.84E-07 4.74E-07 3.37E-07 6.46E-07
1.04E-05
ene: -3.38E-01 -2.55E-01 -1.90E-01 -1.45E-01 -1.00E-01 -5.97E-02 -4.88E-02
-2.08E-02
ene: -1.66E-02 -1.04E-02 -6.41E-03 -9.84E-04 1.64E-03 8.09E-03 1.74E-02
2.20E-02
ene: 2.76E-02 3.31E-02 3.57E-02 3.98E-02 4.51E-02 5.04E-02 5.27E-02
5.79E-02
ene: 7.08E-02 8.04E-02 1.02E-01 1.15E-01 1.62E-01 2.09E-01 2.29E-01
2.57E-01
ene: 2.85E-01 2.92E-01 3.09E-01 3.19E-01 3.53E-01 3.72E-01 3.86E-01
4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8664
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3780E-01 -2.5474E-01 -1.9012E-01 -1.4519E-01 -1.0034E-01 -5.9744E-02
-4.8755E-02 -2.0764E-02 -1.6563E-02 -1.0447E-02 -6.4079E-03 -9.8377E-04
1.6421E-03 8.0930E-03 1.7372E-02 2.1992E-02 2.7585E-02 3.3112E-02
3.5658E-02 3.9780E-02 4.5104E-02 5.0414E-02 5.2718E-02 5.7929E-02
7.0779E-02 8.0368E-02 1.0164E-01 1.1475E-01 1.6239E-01 2.0919E-01
2.2854E-01 2.5711E-01 2.8546E-01 2.9152E-01 3.0949E-01 3.1879E-01
3.5253E-01 3.7241E-01 3.8555E-01 4.0961E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 6.35E-08 8.67E-08 1.41E-07 5.10E-07 6.56E-07 1.16E-06 1.15E-06
7.88E-07
res: 8.86E-07 1.03E-06 8.47E-07 8.18E-07 5.86E-07 1.01E-06 6.73E-07
4.66E-07
res: 5.01E-07 5.45E-07 4.78E-07 4.78E-07 4.98E-07 7.44E-07 3.48E-07
3.13E-07
res: 8.23E-07 8.92E-07 1.27E-06 7.93E-07 1.41E-06 8.93E-07 9.37E-07
6.60E-07
res: 5.35E-07 9.69E-07 5.99E-07 5.49E-07 5.65E-07 5.02E-07 6.37E-07
7.21E-07
ene: -3.26E-01 -2.66E-01 -2.00E-01 -1.59E-01 -9.63E-02 -6.08E-02 -3.73E-02
-1.79E-02
ene: -1.35E-02 -6.67E-03 -4.70E-03 -5.26E-04 2.78E-03 1.22E-02 1.60E-02
2.21E-02
ene: 2.76E-02 3.30E-02 3.32E-02 4.12E-02 4.19E-02 5.11E-02 5.27E-02
5.68E-02
ene: 6.80E-02 7.12E-02 1.20E-01 1.32E-01 1.81E-01 1.99E-01 2.50E-01
2.54E-01
ene: 2.80E-01 2.92E-01 2.98E-01 3.06E-01 3.34E-01 3.56E-01 3.78E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8676
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2563E-01 -2.6642E-01 -1.9991E-01 -1.5932E-01 -9.6291E-02 -6.0773E-02
-3.7293E-02 -1.7885E-02 -1.3485E-02 -6.6711E-03 -4.6986E-03 -5.2604E-04
2.7802E-03 1.2225E-02 1.6019E-02 2.2061E-02 2.7645E-02 3.3014E-02
3.3152E-02 4.1191E-02 4.1935E-02 5.1116E-02 5.2722E-02 5.6832E-02
6.8015E-02 7.1234E-02 1.1955E-01 1.3182E-01 1.8077E-01 1.9862E-01
2.4985E-01 2.5446E-01 2.8019E-01 2.9193E-01 2.9816E-01 3.0597E-01
3.3390E-01 3.5586E-01 3.7760E-01 3.9725E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 5.71E-08 6.05E-08 2.17E-07 3.38E-07 8.23E-07 1.03E-06 1.16E-06
7.92E-07
res: 8.28E-07 8.43E-07 1.05E-06 8.93E-07 4.63E-07 6.09E-07 9.84E-07
8.72E-07
res: 6.11E-07 5.95E-07 3.63E-07 4.44E-07 6.53E-07 7.95E-07 2.24E-07
3.36E-07
res: 6.58E-07 4.37E-07 1.42E-06 7.82E-07 7.73E-07 1.33E-06 9.39E-07
6.76E-07
res: 7.82E-07 6.84E-07 7.40E-07 7.71E-07 5.57E-07 6.39E-07 5.65E-07
2.89E-06
ene: -3.08E-01 -2.87E-01 -1.93E-01 -1.78E-01 -8.73E-02 -7.47E-02 -1.99E-02
-1.46E-02
ene: -1.20E-02 -1.10E-02 -4.27E-03 -1.62E-03 8.41E-03 1.32E-02 1.75E-02
2.00E-02
ene: 2.94E-02 3.16E-02 3.43E-02 3.77E-02 4.35E-02 4.72E-02 5.42E-02
5.64E-02
ene: 6.54E-02 6.62E-02 1.51E-01 1.53E-01 1.76E-01 1.85E-01 2.48E-01
2.57E-01
ene: 2.80E-01 2.85E-01 2.98E-01 3.01E-01 3.30E-01 3.46E-01 3.73E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8688
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0818E-01 -2.8703E-01 -1.9309E-01 -1.7759E-01 -8.7289E-02 -7.4706E-02
-1.9920E-02 -1.4578E-02 -1.1978E-02 -1.0959E-02 -4.2724E-03 -1.6177E-03
8.4059E-03 1.3226E-02 1.7457E-02 1.9978E-02 2.9381E-02 3.1565E-02
3.4252E-02 3.7706E-02 4.3496E-02 4.7231E-02 5.4213E-02 5.6404E-02
6.5416E-02 6.6205E-02 1.5090E-01 1.5313E-01 1.7614E-01 1.8499E-01
2.4774E-01 2.5713E-01 2.7966E-01 2.8451E-01 2.9819E-01 3.0148E-01
3.3006E-01 3.4570E-01 3.7277E-01 4.0010E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 7.68E-08 1.51E-07 3.58E-07 5.12E-07 8.77E-07 8.57E-07 7.92E-07
1.05E-06
res: 1.07E-06 1.01E-06 1.04E-06 6.92E-07 5.18E-07 7.05E-07 9.23E-07
6.90E-07
res: 5.57E-07 5.60E-07 6.63E-07 6.09E-07 5.78E-07 2.84E-07 3.16E-07
1.83E-07
res: 9.30E-07 8.30E-07 1.08E-06 9.70E-07 1.28E-06 1.05E-06 1.13E-06
1.29E-06
res: 8.38E-07 8.77E-07 3.28E-07 4.98E-07 4.94E-07 6.54E-07 4.42E-07
3.11E-06
ene: -3.29E-01 -2.39E-01 -1.56E-01 -1.39E-01 -1.02E-01 -5.95E-02 -5.12E-02
-3.63E-02
ene: -3.02E-02 -2.38E-02 -1.26E-02 -2.43E-03 6.12E-03 1.07E-02 1.41E-02
1.73E-02
ene: 2.61E-02 2.66E-02 2.99E-02 3.96E-02 4.69E-02 5.14E-02 5.45E-02
5.78E-02
ene: 8.06E-02 8.29E-02 8.90E-02 9.96E-02 1.51E-01 1.69E-01 2.06E-01
2.16E-01
ene: 2.51E-01 2.86E-01 3.05E-01 3.21E-01 3.59E-01 3.71E-01 3.90E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8700
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2866E-01 -2.3941E-01 -1.5614E-01 -1.3869E-01 -1.0171E-01 -5.9505E-02
-5.1166E-02 -3.6339E-02 -3.0164E-02 -2.3817E-02 -1.2635E-02 -2.4325E-03
6.1238E-03 1.0660E-02 1.4092E-02 1.7303E-02 2.6085E-02 2.6592E-02
2.9917E-02 3.9589E-02 4.6876E-02 5.1388E-02 5.4503E-02 5.7806E-02
8.0588E-02 8.2857E-02 8.9046E-02 9.9602E-02 1.5067E-01 1.6895E-01
2.0555E-01 2.1605E-01 2.5081E-01 2.8595E-01 3.0461E-01 3.2080E-01
3.5938E-01 3.7059E-01 3.9010E-01 4.2509E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 7.97E-08 1.44E-07 1.74E-07 6.83E-07 8.46E-07 7.36E-07 1.03E-06
9.96E-07
res: 1.19E-06 1.02E-06 8.67E-07 8.32E-07 8.51E-07 6.55E-07 9.15E-07
5.57E-07
res: 4.80E-07 5.39E-07 6.93E-07 5.89E-07 4.03E-07 6.05E-07 1.94E-07
4.11E-07
res: 5.80E-07 1.04E-06 8.95E-07 8.74E-07 1.09E-06 1.34E-06 9.87E-07
1.03E-06
res: 9.49E-07 7.99E-07 6.42E-07 4.62E-07 6.48E-07 5.60E-07 1.26E-06
5.19E-06
ene: -3.23E-01 -2.42E-01 -1.78E-01 -1.40E-01 -9.08E-02 -6.10E-02 -5.24E-02
-3.94E-02
ene: -2.19E-02 -1.69E-02 -8.73E-03 -1.60E-03 4.07E-03 7.42E-03 1.20E-02
1.82E-02
ene: 2.53E-02 2.75E-02 3.35E-02 3.91E-02 4.71E-02 4.93E-02 5.36E-02
5.80E-02
ene: 7.50E-02 8.76E-02 9.05E-02 1.05E-01 1.57E-01 1.64E-01 1.97E-01
2.36E-01
ene: 2.53E-01 2.75E-01 3.20E-01 3.40E-01 3.45E-01 3.75E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8712
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2257E-01 -2.4190E-01 -1.7771E-01 -1.3969E-01 -9.0782E-02 -6.1015E-02
-5.2368E-02 -3.9374E-02 -2.1881E-02 -1.6871E-02 -8.7338E-03 -1.6002E-03
4.0745E-03 7.4238E-03 1.2035E-02 1.8156E-02 2.5323E-02 2.7477E-02
3.3521E-02 3.9113E-02 4.7062E-02 4.9258E-02 5.3554E-02 5.7987E-02
7.5014E-02 8.7595E-02 9.0460E-02 1.0497E-01 1.5744E-01 1.6414E-01
1.9672E-01 2.3620E-01 2.5254E-01 2.7507E-01 3.2006E-01 3.3961E-01
3.4477E-01 3.7538E-01 3.9532E-01 4.0380E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 8.31E-08 1.18E-07 1.76E-07 5.64E-07 7.43E-07 9.98E-07 1.07E-06
9.29E-07
res: 1.09E-06 1.03E-06 9.29E-07 8.46E-07 9.29E-07 7.98E-07 1.06E-06
4.99E-07
res: 5.93E-07 4.86E-07 6.35E-07 5.14E-07 5.33E-07 3.80E-07 2.98E-07
5.33E-07
res: 4.31E-07 1.04E-06 8.35E-07 1.28E-06 9.99E-07 1.09E-06 1.20E-06
8.28E-07
res: 9.66E-07 8.78E-07 6.89E-07 7.89E-07 5.01E-07 6.15E-07 8.36E-07
2.12E-06
ene: -3.11E-01 -2.53E-01 -1.87E-01 -1.51E-01 -8.66E-02 -6.36E-02 -4.52E-02
-3.69E-02
ene: -1.97E-02 -1.22E-02 -4.29E-03 -2.51E-04 1.07E-03 6.62E-03 1.50E-02
1.81E-02
ene: 2.41E-02 2.89E-02 3.38E-02 3.88E-02 4.33E-02 4.76E-02 5.40E-02
5.92E-02
ene: 7.08E-02 8.06E-02 1.00E-01 1.25E-01 1.43E-01 1.84E-01 1.99E-01
2.26E-01
ene: 2.65E-01 2.85E-01 3.11E-01 3.30E-01 3.54E-01 3.80E-01 3.84E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8724
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1067E-01 -2.5327E-01 -1.8710E-01 -1.5126E-01 -8.6587E-02 -6.3606E-02
-4.5151E-02 -3.6910E-02 -1.9728E-02 -1.2213E-02 -4.2857E-03 -2.5111E-04
1.0743E-03 6.6151E-03 1.4952E-02 1.8061E-02 2.4137E-02 2.8919E-02
3.3816E-02 3.8786E-02 4.3272E-02 4.7569E-02 5.4000E-02 5.9211E-02
7.0826E-02 8.0566E-02 1.0023E-01 1.2505E-01 1.4335E-01 1.8441E-01
1.9948E-01 2.2571E-01 2.6478E-01 2.8543E-01 3.1102E-01 3.3002E-01
3.5402E-01 3.7993E-01 3.8449E-01 3.9952E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 8.63E-08 9.19E-08 2.58E-07 3.93E-07 8.36E-07 1.02E-06 9.46E-07
1.04E-06
res: 9.85E-07 9.41E-07 9.96E-07 8.87E-07 7.68E-07 7.53E-07 6.58E-07
1.01E-06
res: 6.60E-07 6.80E-07 4.82E-07 5.68E-07 4.02E-07 3.74E-07 2.60E-07
3.73E-07
res: 6.43E-07 8.38E-07 8.66E-07 9.20E-07 1.32E-06 1.11E-06 9.34E-07
9.33E-07
res: 1.05E-06 1.01E-06 6.64E-07 6.09E-07 8.14E-07 6.77E-07 4.80E-05
4.84E-05
ene: -2.94E-01 -2.73E-01 -1.81E-01 -1.67E-01 -8.08E-02 -7.23E-02 -3.53E-02
-3.11E-02
ene: -2.18E-02 -1.73E-02 -2.28E-03 -1.57E-03 4.86E-03 8.45E-03 1.82E-02
1.94E-02
ene: 2.40E-02 2.78E-02 3.28E-02 3.62E-02 4.26E-02 4.40E-02 5.66E-02
5.88E-02
ene: 7.05E-02 7.42E-02 1.13E-01 1.27E-01 1.58E-01 1.88E-01 2.06E-01
2.18E-01
ene: 2.64E-01 2.81E-01 3.05E-01 3.33E-01 3.52E-01 3.63E-01 4.01E-01
4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8736
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9366E-01 -2.7314E-01 -1.8107E-01 -1.6712E-01 -8.0824E-02 -7.2274E-02
-3.5262E-02 -3.1064E-02 -2.1785E-02 -1.7252E-02 -2.2780E-03 -1.5730E-03
4.8563E-03 8.4538E-03 1.8172E-02 1.9358E-02 2.4007E-02 2.7781E-02
3.2831E-02 3.6153E-02 4.2650E-02 4.4006E-02 5.6590E-02 5.8829E-02
7.0491E-02 7.4212E-02 1.1276E-01 1.2746E-01 1.5784E-01 1.8757E-01
2.0587E-01 2.1805E-01 2.6444E-01 2.8070E-01 3.0516E-01 3.3348E-01
3.5245E-01 3.6284E-01 4.0088E-01 4.0564E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 9.67E-08 2.10E-07 4.63E-07 4.64E-07 6.26E-07 1.10E-06 8.79E-07
1.22E-06
res: 1.00E-06 1.13E-06 1.08E-06 9.76E-07 1.07E-06 7.47E-07 7.95E-07
9.59E-07
res: 8.83E-07 7.92E-07 7.56E-07 6.33E-07 6.96E-07 2.85E-07 2.75E-07
2.58E-07
res: 7.50E-07 8.11E-07 1.08E-06 8.22E-07 9.99E-07 1.43E-06 1.08E-06
1.13E-06
res: 1.28E-06 8.55E-07 7.07E-07 7.60E-07 7.18E-07 6.21E-07 5.12E-07
1.60E-06
ene: -2.99E-01 -2.14E-01 -1.52E-01 -1.38E-01 -9.84E-02 -7.57E-02 -6.31E-02
-4.82E-02
ene: -2.54E-02 -2.40E-02 -1.07E-02 -3.99E-04 5.92E-03 6.53E-03 1.50E-02
1.80E-02
ene: 2.13E-02 2.63E-02 2.87E-02 4.36E-02 4.49E-02 5.06E-02 5.54E-02
5.82E-02
ene: 7.30E-02 7.82E-02 9.06E-02 1.02E-01 1.18E-01 1.42E-01 1.96E-01
2.04E-01
ene: 2.27E-01 2.39E-01 2.62E-01 2.79E-01 3.36E-01 3.47E-01 3.85E-01
4.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8748
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9860E-01 -2.1438E-01 -1.5226E-01 -1.3848E-01 -9.8441E-02 -7.5659E-02
-6.3119E-02 -4.8173E-02 -2.5390E-02 -2.4023E-02 -1.0658E-02 -3.9947E-04
5.9209E-03 6.5300E-03 1.5015E-02 1.8023E-02 2.1263E-02 2.6348E-02
2.8697E-02 4.3623E-02 4.4878E-02 5.0580E-02 5.5391E-02 5.8186E-02
7.2974E-02 7.8201E-02 9.0608E-02 1.0244E-01 1.1845E-01 1.4192E-01
1.9569E-01 2.0354E-01 2.2691E-01 2.3874E-01 2.6224E-01 2.7867E-01
3.3564E-01 3.4658E-01 3.8541E-01 4.4666E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 1.03E-07 2.10E-07 3.14E-07 5.03E-07 6.77E-07 1.06E-06 9.64E-07
9.92E-07
res: 1.07E-06 1.16E-06 1.02E-06 9.66E-07 5.72E-07 1.27E-06 1.16E-06
7.21E-07
res: 8.21E-07 7.09E-07 8.23E-07 5.62E-07 5.99E-07 3.88E-07 3.73E-07
3.37E-07
res: 7.18E-07 7.79E-07 9.13E-07 1.03E-06 9.70E-07 1.27E-06 1.24E-06
1.10E-06
res: 1.12E-06 8.71E-07 7.92E-07 5.93E-07 8.16E-07 5.57E-07 8.65E-07
3.97E-05
ene: -2.93E-01 -2.17E-01 -1.59E-01 -1.47E-01 -9.22E-02 -7.58E-02 -6.43E-02
-5.21E-02
ene: -2.32E-02 -1.75E-02 -8.99E-03 1.29E-03 3.82E-03 6.16E-03 1.04E-02
1.80E-02
ene: 2.05E-02 2.61E-02 3.04E-02 4.28E-02 4.70E-02 4.90E-02 5.25E-02
5.84E-02
ene: 7.17E-02 7.92E-02 8.52E-02 1.09E-01 1.18E-01 1.54E-01 1.85E-01
2.01E-01
ene: 2.22E-01 2.60E-01 2.89E-01 3.04E-01 3.14E-01 3.57E-01 3.98E-01
4.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8760
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9279E-01 -2.1715E-01 -1.5906E-01 -1.4667E-01 -9.2218E-02 -7.5832E-02
-6.4260E-02 -5.2135E-02 -2.3215E-02 -1.7479E-02 -8.9917E-03 1.2930E-03
3.8166E-03 6.1621E-03 1.0387E-02 1.8028E-02 2.0466E-02 2.6135E-02
3.0441E-02 4.2767E-02 4.6972E-02 4.8958E-02 5.2530E-02 5.8416E-02
7.1708E-02 7.9211E-02 8.5249E-02 1.0924E-01 1.1812E-01 1.5382E-01
1.8481E-01 2.0141E-01 2.2201E-01 2.5993E-01 2.8902E-01 3.0420E-01
3.1394E-01 3.5659E-01 3.9827E-01 4.3072E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 1.10E-07 1.83E-07 2.76E-07 5.49E-07 5.99E-07 8.88E-07 9.66E-07
9.77E-07
res: 1.00E-06 1.27E-06 9.46E-07 8.81E-07 8.48E-07 1.09E-06 1.06E-06
8.63E-07
res: 6.86E-07 7.13E-07 7.93E-07 4.52E-07 4.39E-07 4.31E-07 4.71E-07
4.27E-07
res: 4.50E-07 7.68E-07 8.59E-07 8.76E-07 1.33E-06 1.14E-06 1.07E-06
1.24E-06
res: 1.07E-06 8.59E-07 8.02E-07 5.89E-07 8.38E-07 4.09E-07 4.89E-07
4.82E-07
ene: -2.81E-01 -2.28E-01 -1.66E-01 -1.49E-01 -9.54E-02 -8.09E-02 -5.63E-02
-4.94E-02
ene: -2.81E-02 -1.38E-02 -4.31E-03 -8.63E-05 1.20E-03 3.09E-03 1.36E-02
1.59E-02
ene: 2.01E-02 2.55E-02 3.01E-02 3.91E-02 4.69E-02 4.82E-02 5.31E-02
5.84E-02
ene: 6.88E-02 7.76E-02 8.83E-02 1.07E-01 1.33E-01 1.56E-01 1.85E-01
2.09E-01
ene: 2.26E-01 2.74E-01 2.97E-01 3.29E-01 3.38E-01 3.67E-01 3.84E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8772
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8147E-01 -2.2792E-01 -1.6602E-01 -1.4888E-01 -9.5362E-02 -8.0851E-02
-5.6308E-02 -4.9377E-02 -2.8129E-02 -1.3759E-02 -4.3123E-03 -8.6276E-05
1.2001E-03 3.0883E-03 1.3567E-02 1.5863E-02 2.0080E-02 2.5536E-02
3.0082E-02 3.9102E-02 4.6892E-02 4.8248E-02 5.3106E-02 5.8402E-02
6.8815E-02 7.7606E-02 8.8322E-02 1.0722E-01 1.3283E-01 1.5557E-01
1.8487E-01 2.0927E-01 2.2634E-01 2.7406E-01 2.9689E-01 3.2858E-01
3.3796E-01 3.6739E-01 3.8384E-01 3.8725E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 1.21E-07 1.42E-07 3.59E-07 4.95E-07 5.63E-07 7.05E-07 9.95E-07
1.01E-06
res: 1.08E-06 1.20E-06 9.09E-07 8.60E-07 1.01E-06 1.03E-06 8.21E-07
7.36E-07
res: 8.23E-07 1.05E-06 5.28E-07 4.91E-07 4.48E-07 4.02E-07 3.94E-07
4.04E-07
res: 5.40E-07 6.57E-07 8.47E-07 8.69E-07 1.20E-06 1.14E-06 1.11E-06
1.04E-06
res: 1.10E-06 9.89E-07 7.12E-07 5.87E-07 6.86E-07 9.22E-07 2.51E-06
3.98E-05
ene: -2.65E-01 -2.46E-01 -1.62E-01 -1.55E-01 -9.54E-02 -8.94E-02 -4.57E-02
-3.96E-02
ene: -3.64E-02 -2.51E-02 -1.94E-03 -1.48E-03 4.04E-03 8.34E-03 1.18E-02
1.73E-02
ene: 2.04E-02 2.08E-02 3.06E-02 3.40E-02 4.67E-02 4.75E-02 5.63E-02
5.82E-02
ene: 6.97E-02 7.35E-02 9.37E-02 9.99E-02 1.49E-01 1.54E-01 1.95E-01
2.21E-01
ene: 2.33E-01 2.59E-01 3.05E-01 3.35E-01 3.54E-01 3.63E-01 4.03E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8784
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6540E-01 -2.4624E-01 -1.6246E-01 -1.5458E-01 -9.5404E-02 -8.9395E-02
-4.5714E-02 -3.9563E-02 -3.6429E-02 -2.5062E-02 -1.9376E-03 -1.4814E-03
4.0385E-03 8.3409E-03 1.1805E-02 1.7268E-02 2.0387E-02 2.0816E-02
3.0615E-02 3.4021E-02 4.6738E-02 4.7511E-02 5.6264E-02 5.8229E-02
6.9704E-02 7.3516E-02 9.3674E-02 9.9918E-02 1.4882E-01 1.5377E-01
1.9544E-01 2.2062E-01 2.3263E-01 2.5878E-01 3.0527E-01 3.3537E-01
3.5438E-01 3.6350E-01 4.0287E-01 4.1409E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 1.31E-07 2.01E-07 3.62E-07 5.50E-07 8.07E-07 9.70E-07 9.65E-07
1.28E-06
res: 1.19E-06 1.19E-06 1.05E-06 1.02E-06 5.48E-07 5.61E-07 1.01E-06
1.05E-06
res: 1.13E-06 1.12E-06 1.10E-06 1.12E-06 4.18E-07 3.78E-07 4.34E-07
5.59E-07
res: 5.19E-07 6.30E-07 8.17E-07 1.07E-06 9.21E-07 1.28E-06 9.70E-07
1.16E-06
res: 1.13E-06 1.13E-06 1.03E-06 9.27E-07 7.74E-07 6.61E-07 4.96E-07
4.34E-07
ene: -2.55E-01 -2.02E-01 -1.80E-01 -1.46E-01 -8.84E-02 -8.35E-02 -6.57E-02
-3.98E-02
ene: -3.18E-02 -2.81E-02 -1.23E-02 -5.52E-03 8.49E-03 1.15E-02 1.86E-02
2.06E-02
ene: 2.55E-02 3.23E-02 3.66E-02 4.40E-02 5.04E-02 5.08E-02 5.69E-02
6.07E-02
ene: 6.17E-02 6.60E-02 8.02E-02 8.22E-02 1.10E-01 1.24E-01 1.93E-01
1.94E-01
ene: 2.06E-01 2.21E-01 2.52E-01 2.78E-01 2.92E-01 3.29E-01 3.71E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8796
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5533E-01 -2.0230E-01 -1.7970E-01 -1.4589E-01 -8.8429E-02 -8.3524E-02
-6.5656E-02 -3.9803E-02 -3.1831E-02 -2.8055E-02 -1.2315E-02 -5.5246E-03
8.4893E-03 1.1461E-02 1.8620E-02 2.0571E-02 2.5486E-02 3.2328E-02
3.6631E-02 4.3978E-02 5.0369E-02 5.0751E-02 5.6935E-02 6.0660E-02
6.1741E-02 6.6009E-02 8.0207E-02 8.2182E-02 1.0986E-01 1.2361E-01
1.9277E-01 1.9353E-01 2.0573E-01 2.2111E-01 2.5218E-01 2.7757E-01
2.9246E-01 3.2901E-01 3.7142E-01 4.1619E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 1.35E-07 2.11E-07 3.62E-07 5.15E-07 6.19E-07 9.09E-07 1.01E-06
1.14E-06
res: 1.15E-06 1.22E-06 1.05E-06 9.55E-07 7.30E-07 7.72E-07 8.61E-07
7.24E-07
res: 1.09E-06 8.82E-07 1.04E-06 1.04E-06 4.83E-07 4.91E-07 3.09E-07
7.59E-07
res: 6.02E-07 6.25E-07 8.65E-07 9.12E-07 1.16E-06 1.29E-06 1.12E-06
1.13E-06
res: 1.17E-06 9.62E-07 9.13E-07 9.48E-07 7.37E-07 6.33E-07 5.43E-07
1.15E-06
ene: -2.50E-01 -1.98E-01 -1.83E-01 -1.51E-01 -9.81E-02 -8.45E-02 -5.84E-02
-4.50E-02
ene: -3.72E-02 -2.38E-02 -1.12E-02 -2.67E-03 5.72E-03 7.93E-03 1.41E-02
1.74E-02
ene: 2.60E-02 3.22E-02 3.62E-02 4.16E-02 5.17E-02 5.33E-02 5.68E-02
5.84E-02
ene: 6.37E-02 6.52E-02 7.44E-02 7.72E-02 1.22E-01 1.40E-01 1.90E-01
1.93E-01
ene: 2.15E-01 2.30E-01 2.55E-01 2.71E-01 3.22E-01 3.69E-01 3.77E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8808
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5001E-01 -1.9804E-01 -1.8297E-01 -1.5128E-01 -9.8095E-02 -8.4539E-02
-5.8411E-02 -4.4982E-02 -3.7162E-02 -2.3758E-02 -1.1224E-02 -2.6694E-03
5.7182E-03 7.9297E-03 1.4069E-02 1.7369E-02 2.5978E-02 3.2188E-02
3.6164E-02 4.1568E-02 5.1674E-02 5.3297E-02 5.6797E-02 5.8397E-02
6.3744E-02 6.5173E-02 7.4424E-02 7.7188E-02 1.2194E-01 1.4040E-01
1.9041E-01 1.9287E-01 2.1494E-01 2.3014E-01 2.5536E-01 2.7110E-01
3.2244E-01 3.6925E-01 3.7737E-01 4.1737E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 1.55E-07 2.77E-07 2.71E-07 4.69E-07 4.94E-07 8.72E-07 7.63E-07
9.90E-07
res: 1.14E-06 1.19E-06 1.16E-06 1.21E-06 6.91E-07 7.22E-07 7.45E-07
6.96E-07
res: 1.09E-06 8.57E-07 8.83E-07 1.17E-06 4.43E-07 3.85E-07 5.13E-07
4.66E-07
res: 3.83E-07 6.49E-07 7.40E-07 9.10E-07 1.25E-06 1.26E-06 1.20E-06
1.21E-06
res: 1.01E-06 9.38E-07 9.05E-07 8.14E-07 7.17E-07 1.65E-06 2.42E-06
1.89E-05
ene: -2.40E-01 -1.93E-01 -1.90E-01 -1.59E-01 -1.03E-01 -8.50E-02 -6.58E-02
-5.19E-02
ene: -3.33E-02 -1.52E-02 -9.55E-03 -2.33E-03 1.34E-03 3.95E-03 1.21E-02
1.50E-02
ene: 2.35E-02 2.75E-02 3.50E-02 3.74E-02 5.18E-02 5.39E-02 5.72E-02
5.80E-02
ene: 6.40E-02 6.53E-02 7.31E-02 7.49E-02 1.38E-01 1.55E-01 1.76E-01
1.98E-01
ene: 2.25E-01 2.52E-01 2.67E-01 3.05E-01 3.53E-01 3.87E-01 3.97E-01
4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8820
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3973E-01 -1.9328E-01 -1.8959E-01 -1.5915E-01 -1.0308E-01 -8.4988E-02
-6.5795E-02 -5.1894E-02 -3.3305E-02 -1.5174E-02 -9.5476E-03 -2.3293E-03
1.3351E-03 3.9538E-03 1.2123E-02 1.4964E-02 2.3481E-02 2.7454E-02
3.5013E-02 3.7393E-02 5.1820E-02 5.3933E-02 5.7204E-02 5.8019E-02
6.4022E-02 6.5275E-02 7.3091E-02 7.4947E-02 1.3819E-01 1.5485E-01
1.7610E-01 1.9846E-01 2.2502E-01 2.5204E-01 2.6730E-01 3.0472E-01
3.5253E-01 3.8678E-01 3.9708E-01 4.0256E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 1.80E-07 2.35E-07 3.17E-07 4.02E-07 4.94E-07 6.73E-07 7.58E-07
9.03E-07
res: 1.27E-06 1.23E-06 1.17E-06 1.07E-06 7.21E-07 8.85E-07 8.94E-07
7.32E-07
res: 8.67E-07 1.00E-06 7.02E-07 1.04E-06 3.76E-07 3.71E-07 4.59E-07
5.11E-07
res: 4.19E-07 5.71E-07 7.46E-07 8.17E-07 1.20E-06 1.22E-06 1.21E-06
1.21E-06
res: 9.69E-07 9.52E-07 8.73E-07 8.69E-07 5.85E-07 4.16E-07 6.46E-07
1.92E-06
ene: -2.25E-01 -2.09E-01 -1.79E-01 -1.69E-01 -9.99E-02 -9.05E-02 -6.92E-02
-6.22E-02
ene: -2.23E-02 -1.38E-02 -6.23E-03 -4.47E-03 1.34E-03 4.98E-03 6.57E-03
1.09E-02
ene: 2.40E-02 2.51E-02 3.15E-02 3.24E-02 5.22E-02 5.28E-02 5.93E-02
6.01E-02
ene: 6.30E-02 6.42E-02 7.39E-02 7.46E-02 1.49E-01 1.59E-01 1.73E-01
1.88E-01
ene: 2.50E-01 2.81E-01 2.95E-01 3.26E-01 3.43E-01 3.69E-01 3.87E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8832
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2537E-01 -2.0867E-01 -1.7944E-01 -1.6852E-01 -9.9852E-02 -9.0469E-02
-6.9230E-02 -6.2215E-02 -2.2262E-02 -1.3760E-02 -6.2347E-03 -4.4661E-03
1.3433E-03 4.9764E-03 6.5658E-03 1.0854E-02 2.4003E-02 2.5121E-02
3.1471E-02 3.2439E-02 5.2182E-02 5.2831E-02 5.9278E-02 6.0132E-02
6.2960E-02 6.4207E-02 7.3930E-02 7.4606E-02 1.4946E-01 1.5920E-01
1.7300E-01 1.8840E-01 2.5018E-01 2.8059E-01 2.9505E-01 3.2639E-01
3.4342E-01 3.6871E-01 3.8713E-01 4.1190E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 5.92E-08 8.28E-08 3.15E-07 6.02E-07 7.58E-07 6.75E-07 1.04E-06
1.13E-06
res: 8.25E-07 7.72E-07 7.30E-07 5.13E-07 8.79E-07 4.35E-07 2.50E-07
6.23E-07
res: 6.26E-07 6.44E-07 4.87E-07 6.48E-07 4.89E-07 1.43E-07 9.53E-07
2.91E-07
res: 7.35E-07 1.23E-06 6.66E-07 8.68E-07 1.35E-06 8.93E-07 1.44E-06
1.13E-06
res: 4.28E-07 4.80E-07 5.42E-07 6.94E-07 4.03E-07 6.93E-07 5.03E-07
9.50E-07
ene: -3.33E-01 -2.75E-01 -1.60E-01 -1.38E-01 -1.11E-01 -7.10E-02 -4.60E-02
-2.43E-02
ene: -1.54E-02 -1.24E-02 -7.74E-03 -1.45E-03 5.24E-03 1.24E-02 1.75E-02
2.00E-02
ene: 2.33E-02 2.69E-02 3.71E-02 4.09E-02 4.24E-02 5.35E-02 5.54E-02
5.88E-02
ene: 7.46E-02 8.03E-02 9.83E-02 1.25E-01 1.56E-01 1.93E-01 2.23E-01
2.55E-01
ene: 2.89E-01 2.98E-01 3.07E-01 3.32E-01 3.60E-01 3.77E-01 3.81E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8844
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3340E-01 -2.7543E-01 -1.5969E-01 -1.3784E-01 -1.1053E-01 -7.1009E-02
-4.5985E-02 -2.4271E-02 -1.5373E-02 -1.2378E-02 -7.7355E-03 -1.4463E-03
5.2396E-03 1.2449E-02 1.7523E-02 2.0023E-02 2.3291E-02 2.6893E-02
3.7062E-02 4.0875E-02 4.2375E-02 5.3539E-02 5.5423E-02 5.8766E-02
7.4599E-02 8.0281E-02 9.8293E-02 1.2480E-01 1.5579E-01 1.9316E-01
2.2347E-01 2.5477E-01 2.8876E-01 2.9792E-01 3.0665E-01 3.3159E-01
3.6037E-01 3.7651E-01 3.8084E-01 3.9999E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 6.46E-08 8.39E-08 1.58E-07 5.33E-07 7.94E-07 9.68E-07 1.29E-06
1.39E-06
res: 7.49E-07 8.03E-07 7.43E-07 7.35E-07 6.76E-07 6.62E-07 3.98E-07
5.60E-07
res: 4.85E-07 4.62E-07 5.70E-07 5.19E-07 6.65E-07 1.89E-07 2.78E-07
1.03E-06
res: 6.41E-07 1.21E-06 9.09E-07 9.05E-07 1.47E-06 9.25E-07 1.34E-06
7.64E-07
res: 8.17E-07 4.80E-07 5.95E-07 5.87E-07 6.16E-07 4.99E-07 6.52E-07
3.99E-06
ene: -3.27E-01 -2.73E-01 -1.90E-01 -1.52E-01 -9.05E-02 -5.95E-02 -4.13E-02
-2.68E-02
ene: -1.51E-02 -7.82E-03 -5.38E-03 -8.47E-04 4.37E-03 1.17E-02 1.70E-02
2.09E-02
ene: 2.42E-02 3.00E-02 3.53E-02 4.15E-02 4.23E-02 5.23E-02 5.58E-02
5.99E-02
ene: 7.18E-02 8.48E-02 1.05E-01 1.32E-01 1.51E-01 1.97E-01 2.34E-01
2.56E-01
ene: 2.73E-01 2.88E-01 3.05E-01 3.22E-01 3.50E-01 3.69E-01 3.80E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8856
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2739E-01 -2.7271E-01 -1.9008E-01 -1.5228E-01 -9.0550E-02 -5.9453E-02
-4.1309E-02 -2.6811E-02 -1.5060E-02 -7.8159E-03 -5.3805E-03 -8.4731E-04
4.3725E-03 1.1691E-02 1.6965E-02 2.0859E-02 2.4178E-02 2.9995E-02
3.5345E-02 4.1526E-02 4.2320E-02 5.2305E-02 5.5847E-02 5.9943E-02
7.1788E-02 8.4824E-02 1.0461E-01 1.3241E-01 1.5081E-01 1.9705E-01
2.3450E-01 2.5622E-01 2.7261E-01 2.8838E-01 3.0508E-01 3.2177E-01
3.5019E-01 3.6904E-01 3.7986E-01 4.0836E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 5.97E-08 7.99E-08 1.19E-07 3.36E-07 1.01E-06 1.36E-06 1.23E-06
1.30E-06
res: 8.79E-07 8.64E-07 8.31E-07 8.39E-07 4.19E-07 4.56E-07 8.65E-07
6.22E-07
res: 5.30E-07 4.25E-07 5.05E-07 4.92E-07 6.29E-07 3.53E-07 2.45E-07
9.15E-07
res: 9.86E-07 1.15E-06 1.33E-06 9.67E-07 1.46E-06 9.65E-07 6.45E-07
1.14E-06
res: 1.02E-06 7.18E-07 6.93E-07 5.50E-07 5.21E-07 6.91E-07 5.62E-07
5.65E-06
ene: -3.16E-01 -2.72E-01 -2.12E-01 -1.77E-01 -7.59E-02 -4.81E-02 -4.06E-02
-1.89E-02
ene: -1.35E-02 -8.05E-03 -3.89E-03 4.63E-04 3.98E-03 1.34E-02 1.59E-02
2.20E-02
ene: 2.63E-02 3.23E-02 3.44E-02 3.95E-02 4.42E-02 5.09E-02 5.34E-02
6.15E-02
ene: 7.07E-02 8.15E-02 1.22E-01 1.46E-01 1.62E-01 2.00E-01 2.36E-01
2.47E-01
ene: 2.63E-01 2.80E-01 2.98E-01 3.03E-01 3.34E-01 3.59E-01 3.64E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8868
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1574E-01 -2.7188E-01 -2.1200E-01 -1.7676E-01 -7.5943E-02 -4.8102E-02
-4.0603E-02 -1.8942E-02 -1.3523E-02 -8.0493E-03 -3.8874E-03 4.6285E-04
3.9842E-03 1.3353E-02 1.5873E-02 2.2013E-02 2.6264E-02 3.2288E-02
3.4407E-02 3.9528E-02 4.4164E-02 5.0944E-02 5.3409E-02 6.1469E-02
7.0715E-02 8.1475E-02 1.2230E-01 1.4642E-01 1.6208E-01 2.0018E-01
2.3559E-01 2.4709E-01 2.6297E-01 2.8017E-01 2.9762E-01 3.0284E-01
3.3385E-01 3.5893E-01 3.6353E-01 4.0889E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 6.38E-08 6.45E-08 1.48E-07 2.18E-07 1.23E-06 1.36E-06 1.23E-06
1.09E-06
res: 9.05E-07 9.04E-07 9.43E-07 9.26E-07 3.09E-07 3.37E-07 1.00E-06
8.58E-07
res: 5.86E-07 5.64E-07 3.53E-07 3.61E-07 5.36E-07 4.04E-07 4.90E-07
6.93E-07
res: 1.26E-06 1.40E-06 1.46E-06 1.02E-06 1.29E-06 8.80E-07 8.46E-07
9.01E-07
res: 1.05E-06 7.78E-07 9.84E-07 7.73E-07 4.98E-07 5.74E-07 5.38E-07
9.38E-05
ene: -3.00E-01 -2.82E-01 -2.14E-01 -1.99E-01 -6.63E-02 -5.73E-02 -2.28E-02
-1.32E-02
ene: -1.21E-02 -9.33E-03 -7.69E-03 -2.85E-03 7.90E-03 1.14E-02 1.99E-02
2.20E-02
ene: 2.93E-02 3.19E-02 3.53E-02 3.73E-02 4.61E-02 4.88E-02 5.30E-02
5.74E-02
ene: 7.19E-02 7.52E-02 1.52E-01 1.65E-01 1.76E-01 1.88E-01 2.35E-01
2.35E-01
ene: 2.62E-01 2.69E-01 2.76E-01 2.98E-01 3.20E-01 3.26E-01 3.96E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8880
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9954E-01 -2.8204E-01 -2.1401E-01 -1.9921E-01 -6.6342E-02 -5.7304E-02
-2.2837E-02 -1.3217E-02 -1.2104E-02 -9.3284E-03 -7.6861E-03 -2.8465E-03
7.8966E-03 1.1430E-02 1.9878E-02 2.2028E-02 2.9258E-02 3.1876E-02
3.5329E-02 3.7314E-02 4.6054E-02 4.8830E-02 5.3021E-02 5.7389E-02
7.1948E-02 7.5194E-02 1.5228E-01 1.6510E-01 1.7556E-01 1.8789E-01
2.3472E-01 2.3548E-01 2.6203E-01 2.6871E-01 2.7603E-01 2.9759E-01
3.2015E-01 3.2637E-01 3.9601E-01 4.1662E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 7.48E-08 1.02E-07 3.85E-07 7.10E-07 8.07E-07 7.12E-07 1.05E-06
9.40E-07
res: 1.09E-06 1.11E-06 1.03E-06 6.63E-07 6.08E-07 5.69E-07 5.96E-07
7.62E-07
res: 6.91E-07 7.04E-07 4.50E-07 5.25E-07 4.39E-07 6.62E-07 2.20E-07
5.23E-07
res: 8.06E-07 1.05E-06 8.93E-07 1.02E-06 1.20E-06 9.98E-07 9.06E-07
1.24E-06
res: 1.01E-06 8.68E-07 5.65E-07 4.65E-07 5.93E-07 7.11E-07 5.57E-07
1.61E-06
ene: -3.18E-01 -2.62E-01 -1.50E-01 -1.34E-01 -1.03E-01 -6.31E-02 -4.59E-02
-3.46E-02
ene: -3.36E-02 -1.96E-02 -1.40E-02 -1.54E-03 5.68E-03 1.16E-02 1.38E-02
1.62E-02
ene: 2.04E-02 2.23E-02 3.41E-02 4.23E-02 4.87E-02 5.08E-02 5.62E-02
5.87E-02
ene: 7.70E-02 8.47E-02 9.25E-02 1.08E-01 1.35E-01 1.80E-01 2.08E-01
2.35E-01
ene: 2.58E-01 2.77E-01 2.97E-01 3.15E-01 3.50E-01 3.72E-01 3.92E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8892
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1826E-01 -2.6167E-01 -1.5011E-01 -1.3357E-01 -1.0275E-01 -6.3094E-02
-4.5946E-02 -3.4631E-02 -3.3576E-02 -1.9584E-02 -1.3981E-02 -1.5447E-03
5.6816E-03 1.1559E-02 1.3784E-02 1.6210E-02 2.0393E-02 2.2330E-02
3.4139E-02 4.2317E-02 4.8669E-02 5.0846E-02 5.6243E-02 5.8710E-02
7.6971E-02 8.4700E-02 9.2489E-02 1.0770E-01 1.3456E-01 1.8032E-01
2.0768E-01 2.3514E-01 2.5842E-01 2.7688E-01 2.9714E-01 3.1524E-01
3.5019E-01 3.7155E-01 3.9173E-01 4.0867E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 7.57E-08 1.00E-07 2.15E-07 6.10E-07 8.91E-07 7.96E-07 1.17E-06
9.96E-07
res: 1.35E-06 1.25E-06 8.17E-07 7.88E-07 8.50E-07 5.80E-07 3.57E-07
8.76E-07
res: 5.33E-07 5.66E-07 5.82E-07 4.84E-07 5.10E-07 3.97E-07 2.99E-07
7.72E-07
res: 7.47E-07 1.02E-06 1.04E-06 9.85E-07 1.30E-06 1.10E-06 9.53E-07
9.52E-07
res: 1.13E-06 9.11E-07 6.58E-07 7.38E-07 5.23E-07 5.85E-07 9.19E-07
4.91E-06
ene: -3.12E-01 -2.59E-01 -1.78E-01 -1.45E-01 -8.28E-02 -6.43E-02 -4.01E-02
-3.62E-02
ene: -3.04E-02 -1.66E-02 -8.17E-03 1.79E-05 1.20E-03 6.60E-03 1.58E-02
1.67E-02
ene: 2.28E-02 2.60E-02 3.42E-02 4.28E-02 4.75E-02 5.05E-02 5.51E-02
6.02E-02
ene: 7.32E-02 9.18E-02 1.02E-01 1.10E-01 1.43E-01 1.68E-01 1.91E-01
2.30E-01
ene: 2.56E-01 2.85E-01 3.10E-01 3.38E-01 3.51E-01 3.78E-01 3.90E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8904
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1238E-01 -2.5920E-01 -1.7794E-01 -1.4523E-01 -8.2798E-02 -6.4322E-02
-4.0091E-02 -3.6216E-02 -3.0383E-02 -1.6573E-02 -8.1651E-03 1.7940E-05
1.2019E-03 6.6047E-03 1.5806E-02 1.6706E-02 2.2794E-02 2.5977E-02
3.4236E-02 4.2781E-02 4.7466E-02 5.0458E-02 5.5098E-02 6.0238E-02
7.3169E-02 9.1776E-02 1.0157E-01 1.1047E-01 1.4304E-01 1.6804E-01
1.9134E-01 2.2960E-01 2.5567E-01 2.8460E-01 3.1048E-01 3.3841E-01
3.5076E-01 3.7764E-01 3.8967E-01 4.0177E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 8.28E-08 9.86E-08 1.47E-07 3.90E-07 9.19E-07 1.04E-06 1.26E-06
1.10E-06
res: 1.18E-06 1.29E-06 9.99E-07 9.23E-07 7.06E-07 7.20E-07 4.09E-07
8.03E-07
res: 5.73E-07 5.99E-07 5.20E-07 4.96E-07 5.59E-07 3.90E-07 2.96E-07
6.83E-07
res: 1.02E-06 1.04E-06 8.87E-07 1.31E-06 1.02E-06 1.21E-06 1.17E-06
8.97E-07
res: 1.14E-06 1.11E-06 7.64E-07 5.25E-07 8.19E-07 6.98E-07 8.84E-06
1.81E-05
ene: -3.01E-01 -2.59E-01 -1.99E-01 -1.66E-01 -7.22E-02 -5.51E-02 -4.42E-02
-3.59E-02
ene: -2.25E-02 -1.28E-02 -6.69E-03 -4.10E-04 9.62E-04 6.28E-03 1.73E-02
1.91E-02
ene: 2.48E-02 3.03E-02 3.41E-02 4.16E-02 4.52E-02 4.69E-02 5.54E-02
6.11E-02
ene: 7.31E-02 8.95E-02 1.14E-01 1.26E-01 1.55E-01 1.61E-01 1.84E-01
2.09E-01
ene: 2.64E-01 2.83E-01 3.13E-01 3.31E-01 3.60E-01 3.83E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8916
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0104E-01 -2.5869E-01 -1.9851E-01 -1.6643E-01 -7.2218E-02 -5.5065E-02
-4.4197E-02 -3.5901E-02 -2.2545E-02 -1.2811E-02 -6.6923E-03 -4.1047E-04
9.6212E-04 6.2801E-03 1.7306E-02 1.9123E-02 2.4756E-02 3.0319E-02
3.4079E-02 4.1610E-02 4.5218E-02 4.6873E-02 5.5358E-02 6.1113E-02
7.3101E-02 8.9471E-02 1.1386E-01 1.2648E-01 1.5456E-01 1.6137E-01
1.8390E-01 2.0945E-01 2.6351E-01 2.8288E-01 3.1335E-01 3.3136E-01
3.6044E-01 3.8280E-01 3.9484E-01 4.0442E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 8.53E-08 9.78E-08 1.73E-07 2.52E-07 1.06E-06 1.15E-06 1.16E-06
1.17E-06
res: 1.03E-06 1.01E-06 1.20E-06 1.01E-06 6.00E-07 5.80E-07 6.26E-07
8.20E-07
res: 6.35E-07 4.44E-07 6.44E-07 6.21E-07 4.58E-07 4.75E-07 3.19E-07
3.92E-07
res: 1.19E-06 1.22E-06 9.25E-07 9.55E-07 1.24E-06 1.07E-06 1.12E-06
1.06E-06
res: 1.15E-06 1.15E-06 8.73E-07 7.85E-07 4.61E-07 4.27E-07 1.94E-06
2.26E-05
ene: -2.85E-01 -2.69E-01 -2.01E-01 -1.87E-01 -6.57E-02 -5.88E-02 -3.63E-02
-3.41E-02
ene: -2.09E-02 -1.51E-02 -6.29E-03 -3.97E-03 5.63E-03 8.44E-03 2.01E-02
2.21E-02
ene: 2.74E-02 3.15E-02 3.49E-02 3.87E-02 4.21E-02 4.39E-02 5.66E-02
5.90E-02
ene: 7.63E-02 8.20E-02 1.25E-01 1.39E-01 1.55E-01 1.71E-01 1.94E-01
1.96E-01
ene: 2.65E-01 2.69E-01 2.94E-01 3.25E-01 3.54E-01 3.76E-01 4.00E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8928
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8533E-01 -2.6851E-01 -2.0060E-01 -1.8695E-01 -6.5734E-02 -5.8835E-02
-3.6322E-02 -3.4088E-02 -2.0851E-02 -1.5054E-02 -6.2940E-03 -3.9742E-03
5.6328E-03 8.4406E-03 2.0076E-02 2.2114E-02 2.7366E-02 3.1509E-02
3.4892E-02 3.8694E-02 4.2068E-02 4.3913E-02 5.6566E-02 5.9042E-02
7.6270E-02 8.1980E-02 1.2520E-01 1.3912E-01 1.5543E-01 1.7105E-01
1.9391E-01 1.9592E-01 2.6480E-01 2.6859E-01 2.9371E-01 3.2485E-01
3.5384E-01 3.7569E-01 3.9979E-01 4.1280E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 9.87E-08 1.47E-07 5.38E-07 5.42E-07 7.30E-07 1.03E-06 8.45E-07
1.06E-06
res: 1.20E-06 1.17E-06 1.02E-06 1.05E-06 1.02E-06 7.38E-07 8.97E-07
8.47E-07
res: 8.67E-07 9.18E-07 5.13E-07 5.69E-07 3.62E-07 7.34E-07 3.23E-07
3.02E-07
res: 7.59E-07 8.66E-07 8.72E-07 1.00E-06 1.14E-06 1.42E-06 1.06E-06
9.88E-07
res: 1.06E-06 8.14E-07 1.03E-06 6.75E-07 7.37E-07 8.01E-07 5.44E-06
1.37E-05
ene: -2.89E-01 -2.35E-01 -1.46E-01 -1.38E-01 -9.14E-02 -8.01E-02 -6.94E-02
-4.20E-02
ene: -3.13E-02 -1.39E-02 -1.15E-02 5.87E-04 5.55E-03 7.60E-03 1.28E-02
1.54E-02
ene: 1.94E-02 2.43E-02 3.25E-02 4.35E-02 4.58E-02 4.89E-02 5.68E-02
5.94E-02
ene: 7.32E-02 7.86E-02 8.57E-02 1.03E-01 1.13E-01 1.55E-01 2.01E-01
2.07E-01
ene: 2.29E-01 2.47E-01 2.65E-01 2.93E-01 3.15E-01 3.60E-01 4.08E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8940
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8865E-01 -2.3500E-01 -1.4649E-01 -1.3832E-01 -9.1436E-02 -8.0071E-02
-6.9398E-02 -4.1989E-02 -3.1257E-02 -1.3945E-02 -1.1455E-02 5.8738E-04
5.5470E-03 7.6005E-03 1.2760E-02 1.5357E-02 1.9362E-02 2.4267E-02
3.2471E-02 4.3458E-02 4.5782E-02 4.8911E-02 5.6771E-02 5.9435E-02
7.3198E-02 7.8604E-02 8.5677E-02 1.0326E-01 1.1313E-01 1.5545E-01
2.0091E-01 2.0663E-01 2.2879E-01 2.4731E-01 2.6508E-01 2.9332E-01
3.1511E-01 3.6010E-01 4.0750E-01 4.1862E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 1.02E-07 1.49E-07 3.60E-07 5.65E-07 6.54E-07 7.91E-07 1.14E-06
9.97E-07
res: 1.17E-06 1.22E-06 9.79E-07 1.09E-06 1.19E-06 6.49E-07 9.34E-07
6.97E-07
res: 7.28E-07 7.81E-07 5.81E-07 4.92E-07 4.29E-07 5.02E-07 4.62E-07
4.10E-07
res: 5.77E-07 8.47E-07 9.31E-07 9.55E-07 1.15E-06 1.40E-06 1.12E-06
1.05E-06
res: 1.14E-06 7.52E-07 8.62E-07 8.31E-07 6.46E-07 6.63E-07 5.74E-07
8.55E-07
ene: -2.83E-01 -2.33E-01 -1.59E-01 -1.47E-01 -9.46E-02 -8.34E-02 -5.87E-02
-4.48E-02
ene: -2.81E-02 -1.36E-02 -8.36E-03 9.71E-04 1.80E-03 4.08E-03 1.54E-02
1.69E-02
ene: 2.16E-02 2.49E-02 3.26E-02 4.26E-02 4.63E-02 5.00E-02 5.54E-02
5.82E-02
ene: 6.95E-02 8.05E-02 9.08E-02 1.07E-01 1.19E-01 1.62E-01 1.87E-01
1.95E-01
ene: 2.32E-01 2.73E-01 2.80E-01 3.14E-01 3.28E-01 3.40E-01 3.83E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8952
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8308E-01 -2.3304E-01 -1.5886E-01 -1.4651E-01 -9.4552E-02 -8.3442E-02
-5.8712E-02 -4.4838E-02 -2.8144E-02 -1.3565E-02 -8.3597E-03 9.7091E-04
1.8048E-03 4.0817E-03 1.5396E-02 1.6921E-02 2.1564E-02 2.4860E-02
3.2624E-02 4.2578E-02 4.6317E-02 5.0011E-02 5.5370E-02 5.8233E-02
6.9477E-02 8.0451E-02 9.0813E-02 1.0667E-01 1.1857E-01 1.6216E-01
1.8666E-01 1.9545E-01 2.3178E-01 2.7323E-01 2.8018E-01 3.1395E-01
3.2842E-01 3.4041E-01 3.8319E-01 4.1940E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 1.13E-07 1.52E-07 2.45E-07 4.98E-07 5.26E-07 7.50E-07 1.02E-06
1.18E-06
res: 1.09E-06 1.35E-06 1.01E-06 1.21E-06 8.23E-07 9.15E-07 6.77E-07
8.99E-07
res: 7.20E-07 6.17E-07 6.95E-07 4.55E-07 4.29E-07 4.71E-07 3.50E-07
5.80E-07
res: 5.69E-07 8.34E-07 8.83E-07 8.55E-07 1.28E-06 1.16E-06 1.09E-06
1.37E-06
res: 1.02E-06 1.02E-06 8.57E-07 6.90E-07 5.63E-07 5.77E-07 4.42E-07
2.39E-06
ene: -2.72E-01 -2.33E-01 -1.75E-01 -1.55E-01 -9.95E-02 -8.53E-02 -5.16E-02
-4.20E-02
ene: -3.16E-02 -1.28E-02 -2.82E-03 -1.48E-03 1.08E-03 2.67E-03 1.52E-02
1.99E-02
ene: 2.46E-02 2.72E-02 3.12E-02 3.97E-02 4.68E-02 4.84E-02 5.53E-02
5.80E-02
ene: 6.81E-02 7.77E-02 9.70E-02 1.05E-01 1.34E-01 1.66E-01 1.87E-01
1.93E-01
ene: 2.44E-01 2.89E-01 3.00E-01 3.10E-01 3.34E-01 3.59E-01 3.74E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8964
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7237E-01 -2.3316E-01 -1.7502E-01 -1.5474E-01 -9.9450E-02 -8.5345E-02
-5.1603E-02 -4.2023E-02 -3.1592E-02 -1.2805E-02 -2.8225E-03 -1.4760E-03
1.0766E-03 2.6678E-03 1.5200E-02 1.9908E-02 2.4560E-02 2.7156E-02
3.1228E-02 3.9682E-02 4.6794E-02 4.8361E-02 5.5331E-02 5.7972E-02
6.8099E-02 7.7744E-02 9.7012E-02 1.0487E-01 1.3369E-01 1.6599E-01
1.8650E-01 1.9318E-01 2.4422E-01 2.8872E-01 2.9988E-01 3.0975E-01
3.3418E-01 3.5858E-01 3.7411E-01 3.9565E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 1.25E-07 1.48E-07 2.59E-07 3.50E-07 5.67E-07 6.82E-07 9.45E-07
1.01E-06
res: 1.38E-06 1.38E-06 1.08E-06 9.58E-07 8.41E-07 9.41E-07 6.98E-07
7.72E-07
res: 8.06E-07 9.47E-07 5.95E-07 4.82E-07 3.98E-07 4.15E-07 3.20E-07
4.15E-07
res: 6.72E-07 7.85E-07 8.36E-07 8.22E-07 1.21E-06 1.17E-06 1.07E-06
1.18E-06
res: 1.06E-06 1.12E-06 6.98E-07 6.79E-07 6.48E-07 7.35E-07 5.12E-07
1.28E-06
ene: -2.58E-01 -2.42E-01 -1.77E-01 -1.67E-01 -9.69E-02 -9.05E-02 -4.86E-02
-4.32E-02
ene: -2.78E-02 -1.93E-02 -2.20E-03 -1.49E-03 4.41E-03 7.02E-03 1.51E-02
2.22E-02
ene: 2.47E-02 2.60E-02 3.17E-02 3.61E-02 4.64E-02 4.67E-02 5.65E-02
5.79E-02
ene: 6.96E-02 7.35E-02 9.99E-02 1.02E-01 1.47E-01 1.55E-01 2.04E-01
2.14E-01
ene: 2.53E-01 2.66E-01 3.00E-01 3.20E-01 3.33E-01 3.52E-01 3.84E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8976
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5773E-01 -2.4230E-01 -1.7727E-01 -1.6740E-01 -9.6852E-02 -9.0526E-02
-4.8590E-02 -4.3155E-02 -2.7822E-02 -1.9257E-02 -2.2025E-03 -1.4944E-03
4.4053E-03 7.0157E-03 1.5093E-02 2.2218E-02 2.4703E-02 2.5995E-02
3.1655E-02 3.6074E-02 4.6384E-02 4.6701E-02 5.6465E-02 5.7900E-02
6.9603E-02 7.3504E-02 9.9885E-02 1.0211E-01 1.4671E-01 1.5529E-01
2.0376E-01 2.1443E-01 2.5342E-01 2.6621E-01 3.0035E-01 3.2042E-01
3.3344E-01 3.5171E-01 3.8362E-01 3.9829E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 1.41E-07 1.68E-07 3.18E-07 4.55E-07 8.73E-07 1.05E-06 1.10E-06
1.18E-06
res: 1.16E-06 1.18E-06 1.16E-06 1.07E-06 6.75E-07 9.68E-07 1.16E-06
1.10E-06
res: 1.07E-06 1.12E-06 9.23E-07 8.08E-07 4.61E-07 8.30E-07 3.64E-07
4.30E-07
res: 5.94E-07 5.99E-07 7.07E-07 9.15E-07 1.37E-06 1.51E-06 1.12E-06
1.14E-06
res: 9.33E-07 9.50E-07 9.23E-07 8.56E-07 7.97E-07 6.28E-07 6.79E-07
4.92E-07
ene: -2.46E-01 -1.98E-01 -1.93E-01 -1.57E-01 -9.24E-02 -8.84E-02 -5.69E-02
-3.51E-02
ene: -3.00E-02 -2.18E-02 -6.03E-03 -1.17E-03 8.57E-03 1.09E-02 1.64E-02
1.84E-02
ene: 2.08E-02 2.80E-02 3.87E-02 4.33E-02 4.62E-02 4.85E-02 5.70E-02
6.00E-02
ene: 6.41E-02 6.77E-02 7.20E-02 7.65E-02 1.22E-01 1.33E-01 1.82E-01
1.98E-01
ene: 2.09E-01 2.16E-01 2.80E-01 3.07E-01 3.24E-01 3.31E-01 3.58E-01
3.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8988
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4612E-01 -1.9824E-01 -1.9350E-01 -1.5654E-01 -9.2353E-02 -8.8415E-02
-5.6873E-02 -3.5059E-02 -2.9960E-02 -2.1840E-02 -6.0311E-03 -1.1681E-03
8.5739E-03 1.0926E-02 1.6429E-02 1.8447E-02 2.0766E-02 2.7976E-02
3.8730E-02 4.3302E-02 4.6153E-02 4.8452E-02 5.6973E-02 5.9959E-02
6.4062E-02 6.7678E-02 7.2030E-02 7.6489E-02 1.2201E-01 1.3313E-01
1.8176E-01 1.9767E-01 2.0917E-01 2.1586E-01 2.7992E-01 3.0730E-01
3.2364E-01 3.3078E-01 3.5812E-01 3.6969E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 1.44E-07 2.13E-07 3.06E-07 4.57E-07 6.46E-07 9.18E-07 9.49E-07
1.00E-06
res: 1.21E-06 1.18E-06 1.19E-06 9.45E-07 1.14E-06 8.32E-07 8.24E-07
1.15E-06
res: 7.88E-07 1.01E-06 8.33E-07 8.39E-07 4.30E-07 6.79E-07 3.53E-07
5.14E-07
res: 5.77E-07 5.87E-07 6.16E-07 9.09E-07 1.35E-06 1.45E-06 1.12E-06
1.10E-06
res: 1.04E-06 9.39E-07 8.60E-07 9.09E-07 6.98E-07 6.99E-07 6.45E-07
2.67E-06
ene: -2.41E-01 -1.97E-01 -1.90E-01 -1.59E-01 -1.04E-01 -9.36E-02 -5.72E-02
-4.66E-02
ene: -3.04E-02 -1.59E-02 -6.43E-03 1.83E-03 4.39E-03 5.45E-03 1.76E-02
2.01E-02
ene: 2.09E-02 2.85E-02 3.63E-02 4.31E-02 4.74E-02 5.04E-02 5.72E-02
5.80E-02
ene: 6.42E-02 6.53E-02 7.04E-02 7.31E-02 1.33E-01 1.54E-01 1.89E-01
2.11E-01
ene: 2.18E-01 2.28E-01 2.64E-01 2.88E-01 3.27E-01 3.53E-01 3.68E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9000
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4110E-01 -1.9703E-01 -1.8985E-01 -1.5887E-01 -1.0380E-01 -9.3591E-02
-5.7218E-02 -4.6597E-02 -3.0446E-02 -1.5912E-02 -6.4273E-03 1.8285E-03
4.3934E-03 5.4456E-03 1.7577E-02 2.0060E-02 2.0922E-02 2.8533E-02
3.6279E-02 4.3112E-02 4.7414E-02 5.0411E-02 5.7214E-02 5.7956E-02
6.4162E-02 6.5276E-02 7.0448E-02 7.3127E-02 1.3307E-01 1.5426E-01
1.8923E-01 2.1135E-01 2.1838E-01 2.2786E-01 2.6356E-01 2.8810E-01
3.2652E-01 3.5343E-01 3.6776E-01 3.9656E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 1.58E-07 2.57E-07 2.97E-07 4.28E-07 4.80E-07 7.19E-07 6.08E-07
8.84E-07
res: 1.37E-06 1.11E-06 1.27E-06 1.10E-06 9.03E-07 9.26E-07 8.40E-07
8.06E-07
res: 8.54E-07 8.17E-07 8.29E-07 7.59E-07 4.19E-07 4.44E-07 3.58E-07
4.87E-07
res: 4.92E-07 4.91E-07 5.69E-07 8.16E-07 1.34E-06 1.30E-06 1.11E-06
1.12E-06
res: 1.12E-06 9.20E-07 8.32E-07 8.05E-07 7.08E-07 5.73E-07 1.06E-06
1.30E-06
ene: -2.32E-01 -1.98E-01 -1.84E-01 -1.64E-01 -1.12E-01 -9.89E-02 -7.20E-02
-6.00E-02
ene: -2.24E-02 -8.84E-03 -5.39E-03 -4.36E-04 1.26E-03 3.64E-03 1.48E-02
1.88E-02
ene: 2.44E-02 2.83E-02 3.42E-02 4.00E-02 4.90E-02 5.29E-02 5.46E-02
5.86E-02
ene: 6.24E-02 6.40E-02 7.00E-02 7.26E-02 1.50E-01 1.76E-01 2.02E-01
2.14E-01
ene: 2.28E-01 2.57E-01 2.67E-01 2.86E-01 3.42E-01 3.45E-01 3.83E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9012
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3156E-01 -1.9788E-01 -1.8356E-01 -1.6392E-01 -1.1245E-01 -9.8906E-02
-7.1996E-02 -5.9979E-02 -2.2387E-02 -8.8415E-03 -5.3875E-03 -4.3559E-04
1.2554E-03 3.6392E-03 1.4843E-02 1.8815E-02 2.4364E-02 2.8343E-02
3.4191E-02 3.9970E-02 4.8997E-02 5.2884E-02 5.4615E-02 5.8624E-02
6.2433E-02 6.3972E-02 7.0018E-02 7.2604E-02 1.4962E-01 1.7601E-01
2.0202E-01 2.1356E-01 2.2849E-01 2.5674E-01 2.6685E-01 2.8613E-01
3.4192E-01 3.4538E-01 3.8336E-01 3.8504E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 1.96E-07 2.36E-07 3.24E-07 3.89E-07 4.06E-07 4.89E-07 6.11E-07
7.32E-07
res: 1.38E-06 1.27E-06 1.17E-06 9.94E-07 9.03E-07 9.87E-07 8.58E-07
8.51E-07
res: 8.49E-07 7.59E-07 7.92E-07 6.44E-07 4.00E-07 3.81E-07 4.26E-07
5.31E-07
res: 4.05E-07 4.50E-07 6.09E-07 6.91E-07 1.28E-06 1.22E-06 1.16E-06
1.09E-06
res: 1.03E-06 9.33E-07 9.19E-07 8.42E-07 6.16E-07 4.88E-07 6.79E-07
1.56E-06
ene: -2.19E-01 -2.06E-01 -1.76E-01 -1.70E-01 -1.13E-01 -1.05E-01 -7.99E-02
-7.30E-02
ene: -1.45E-02 -9.38E-03 -3.55E-03 -2.12E-03 3.36E-03 6.79E-03 9.77E-03
1.39E-02
ene: 2.79E-02 2.93E-02 3.27E-02 3.54E-02 5.07E-02 5.22E-02 5.62E-02
5.88E-02
ene: 6.15E-02 6.28E-02 7.10E-02 7.22E-02 1.65E-01 1.82E-01 1.98E-01
2.18E-01
ene: 2.48E-01 2.70E-01 2.93E-01 3.11E-01 3.30E-01 3.52E-01 3.69E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9024
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1882E-01 -2.0581E-01 -1.7617E-01 -1.6952E-01 -1.1280E-01 -1.0515E-01
-7.9902E-02 -7.3039E-02 -1.4524E-02 -9.3759E-03 -3.5540E-03 -2.1214E-03
3.3562E-03 6.7899E-03 9.7700E-03 1.3913E-02 2.7881E-02 2.9265E-02
3.2736E-02 3.5371E-02 5.0654E-02 5.2186E-02 5.6198E-02 5.8771E-02
6.1461E-02 6.2774E-02 7.0995E-02 7.2157E-02 1.6539E-01 1.8179E-01
1.9796E-01 2.1818E-01 2.4796E-01 2.7049E-01 2.9311E-01 3.1053E-01
3.2987E-01 3.5153E-01 3.6851E-01 3.7327E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 5.96E-08 6.45E-08 3.95E-07 5.63E-07 6.91E-07 7.32E-07 1.16E-06
1.15E-06
res: 7.84E-07 6.99E-07 7.89E-07 6.00E-07 8.13E-07 3.67E-07 4.77E-07
6.69E-07
res: 7.89E-07 6.03E-07 5.84E-07 5.75E-07 6.26E-07 5.04E-07 1.81E-07
6.20E-07
res: 1.11E-06 1.13E-06 1.14E-06 1.56E-06 8.95E-07 8.97E-07 1.25E-06
1.12E-06
res: 5.78E-07 5.29E-07 5.16E-07 6.07E-07 6.70E-07 6.18E-07 5.33E-07
5.19E-07
ene: -3.18E-01 -2.98E-01 -1.50E-01 -1.40E-01 -1.05E-01 -9.05E-02 -3.39E-02
-2.77E-02
ene: -1.03E-02 -7.37E-03 -6.22E-03 -1.99E-03 9.64E-03 1.47E-02 1.50E-02
1.74E-02
ene: 2.05E-02 2.23E-02 3.57E-02 3.79E-02 4.78E-02 5.40E-02 5.64E-02
5.99E-02
ene: 7.49E-02 8.01E-02 1.09E-01 1.33E-01 1.47E-01 1.71E-01 2.45E-01
2.62E-01
ene: 2.90E-01 2.99E-01 3.13E-01 3.32E-01 3.44E-01 3.56E-01 3.71E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9036
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1789E-01 -2.9815E-01 -1.4976E-01 -1.4044E-01 -1.0517E-01 -9.0462E-02
-3.3897E-02 -2.7691E-02 -1.0282E-02 -7.3707E-03 -6.2239E-03 -1.9871E-03
9.6376E-03 1.4695E-02 1.5028E-02 1.7442E-02 2.0499E-02 2.2277E-02
3.5656E-02 3.7928E-02 4.7794E-02 5.3978E-02 5.6394E-02 5.9883E-02
7.4915E-02 8.0097E-02 1.0887E-01 1.3267E-01 1.4725E-01 1.7067E-01
2.4481E-01 2.6238E-01 2.8987E-01 2.9893E-01 3.1320E-01 3.3244E-01
3.4442E-01 3.5576E-01 3.7148E-01 3.8313E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 6.17E-08 6.81E-08 2.15E-07 3.34E-07 9.85E-07 1.09E-06 1.34E-06
1.34E-06
res: 8.05E-07 8.23E-07 6.63E-07 6.55E-07 5.78E-07 4.37E-07 6.45E-07
4.89E-07
res: 6.11E-07 5.03E-07 6.10E-07 5.86E-07 5.49E-07 2.63E-07 3.26E-07
6.74E-07
res: 1.21E-06 1.12E-06 1.12E-06 1.52E-06 8.98E-07 9.06E-07 1.35E-06
1.18E-06
res: 5.63E-07 5.80E-07 5.96E-07 5.70E-07 6.90E-07 7.96E-07 1.04E-06
5.93E-06
ene: -3.12E-01 -2.93E-01 -1.81E-01 -1.67E-01 -7.81E-02 -6.70E-02 -3.42E-02
-3.10E-02
ene: -1.15E-02 -8.09E-03 -2.43E-03 -9.85E-04 8.10E-03 1.22E-02 1.68E-02
2.00E-02
ene: 2.29E-02 2.51E-02 3.52E-02 3.75E-02 4.85E-02 5.33E-02 5.55E-02
6.04E-02
ene: 7.93E-02 8.73E-02 1.12E-01 1.31E-01 1.55E-01 1.77E-01 2.34E-01
2.53E-01
ene: 2.74E-01 2.87E-01 3.07E-01 3.17E-01 3.51E-01 3.72E-01 3.82E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9048
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1229E-01 -2.9340E-01 -1.8088E-01 -1.6695E-01 -7.8081E-02 -6.6989E-02
-3.4232E-02 -3.0965E-02 -1.1485E-02 -8.0911E-03 -2.4338E-03 -9.8512E-04
8.0984E-03 1.2214E-02 1.6772E-02 1.9954E-02 2.2914E-02 2.5078E-02
3.5169E-02 3.7508E-02 4.8536E-02 5.3274E-02 5.5505E-02 6.0439E-02
7.9311E-02 8.7288E-02 1.1232E-01 1.3085E-01 1.5479E-01 1.7683E-01
2.3413E-01 2.5321E-01 2.7423E-01 2.8689E-01 3.0744E-01 3.1720E-01
3.5070E-01 3.7208E-01 3.8219E-01 4.0173E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.3912E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1220E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 12 -185.98908803597 -2.433E-04 1.659E-04 3.883E-01 2.461E-03
1.123E-02
scprqt: <Vxc>= -4.6916019E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 12-3-off 1.0686E+00 -1.859890880360E+02 1.0367E-01, end=2

ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 3.66E-09 1.39E-08 2.62E-08 6.62E-09 5.64E-08 7.37E-08 6.13E-08
6.42E-08
res: 7.13E-08 7.48E-08 7.85E-08 3.91E-08 7.85E-08 2.45E-08 4.96E-08
1.47E-08
res: 8.30E-08 2.37E-08 2.11E-08 3.36E-08 3.35E-08 2.29E-08 1.84E-08
3.49E-09
res: 7.39E-08 5.98E-08 5.06E-08 8.36E-08 9.33E-08 1.17E-07 6.19E-08
3.25E-08
res: 3.73E-08 4.98E-08 4.55E-08 4.17E-08 3.48E-08 4.60E-08 3.28E-08
1.14E-05
ene: -3.50E-01 -2.36E-01 -1.71E-01 -1.53E-01 -9.96E-02 -8.71E-02 -3.32E-02
-1.90E-02
ene: -1.73E-02 -1.65E-02 -1.11E-02 -2.91E-03 -9.28E-04 5.25E-03 1.58E-02
2.29E-02
ene: 2.44E-02 3.04E-02 3.89E-02 4.21E-02 4.51E-02 4.87E-02 5.35E-02
5.94E-02
ene: 6.81E-02 8.74E-02 8.97E-02 9.60E-02 1.55E-01 1.83E-01 2.20E-01
2.68E-01
ene: 2.94E-01 3.13E-01 3.18E-01 3.20E-01 3.74E-01 3.83E-01 3.94E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9228
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4966E-01 -2.3579E-01 -1.7062E-01 -1.5317E-01 -9.9559E-02 -8.7052E-02
-3.3175E-02 -1.9049E-02 -1.7287E-02 -1.6452E-02 -1.1111E-02 -2.9053E-03
-9.2766E-04 5.2523E-03 1.5804E-02 2.2878E-02 2.4368E-02 3.0365E-02
3.8865E-02 4.2088E-02 4.5136E-02 4.8710E-02 5.3490E-02 5.9370E-02
6.8060E-02 8.7383E-02 8.9738E-02 9.6045E-02 1.5503E-01 1.8297E-01
2.1952E-01 2.6779E-01 2.9384E-01 3.1295E-01 3.1758E-01 3.1972E-01
3.7358E-01 3.8293E-01 3.9366E-01 4.0788E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 3.85E-09 1.08E-08 1.16E-08 2.67E-08 7.84E-08 5.34E-08 5.27E-08
5.93E-08
res: 5.57E-08 5.90E-08 7.00E-08 5.45E-08 6.68E-08 5.74E-08 5.62E-08
4.35E-08
res: 5.72E-08 2.32E-08 2.58E-08 3.85E-08 3.61E-08 2.91E-08 1.37E-08
1.48E-08
res: 5.88E-08 5.61E-08 6.70E-08 5.62E-08 1.04E-07 1.07E-07 6.43E-08
3.44E-08
res: 3.36E-08 4.95E-08 3.73E-08 5.38E-08 3.92E-08 2.31E-08 6.66E-08
2.75E-07
ene: -3.43E-01 -2.46E-01 -1.77E-01 -1.57E-01 -1.01E-01 -6.71E-02 -4.95E-02
-2.04E-02
ene: -1.86E-02 -8.24E-03 -5.22E-03 -1.64E-03 -1.72E-04 5.70E-03 1.58E-02
2.34E-02
ene: 2.52E-02 2.97E-02 3.47E-02 4.17E-02 4.40E-02 4.71E-02 5.43E-02
5.72E-02
ene: 6.63E-02 8.06E-02 9.97E-02 1.03E-01 1.78E-01 2.02E-01 2.12E-01
2.71E-01
ene: 2.90E-01 3.03E-01 3.12E-01 3.19E-01 3.50E-01 3.75E-01 3.98E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9240
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4335E-01 -2.4582E-01 -1.7734E-01 -1.5717E-01 -1.0066E-01 -6.7053E-02
-4.9490E-02 -2.0370E-02 -1.8620E-02 -8.2360E-03 -5.2193E-03 -1.6406E-03
-1.7217E-04 5.6967E-03 1.5774E-02 2.3384E-02 2.5211E-02 2.9676E-02
3.4661E-02 4.1704E-02 4.3957E-02 4.7069E-02 5.4292E-02 5.7153E-02
6.6257E-02 8.0569E-02 9.9666E-02 1.0253E-01 1.7795E-01 2.0201E-01
2.1172E-01 2.7069E-01 2.9010E-01 3.0336E-01 3.1183E-01 3.1887E-01
3.4998E-01 3.7511E-01 3.9778E-01 4.0847E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 3.77E-09 6.34E-09 1.43E-08 3.62E-08 5.07E-08 5.02E-08 7.97E-08
5.42E-08
res: 5.64E-08 5.32E-08 7.12E-08 6.39E-08 4.78E-08 8.12E-08 6.55E-08
5.74E-08
res: 3.68E-08 3.56E-08 3.50E-08 3.93E-08 3.10E-08 3.92E-08 1.25E-08
1.55E-08
res: 3.86E-08 2.48E-08 9.47E-08 5.36E-08 5.42E-08 1.07E-07 7.91E-08
4.33E-08
res: 3.45E-08 4.12E-08 4.01E-08 5.17E-08 5.75E-08 2.32E-08 6.86E-08
4.89E-08
ene: -3.31E-01 -2.66E-01 -1.78E-01 -1.57E-01 -1.09E-01 -7.31E-02 -3.58E-02
-1.90E-02
ene: -1.73E-02 -6.42E-03 -2.71E-03 -1.20E-03 1.62E-03 9.94E-03 1.65E-02
2.16E-02
ene: 2.70E-02 2.82E-02 3.14E-02 3.97E-02 4.21E-02 4.62E-02 5.50E-02
5.56E-02
ene: 6.41E-02 7.13E-02 1.17E-01 1.22E-01 1.91E-01 2.03E-01 2.37E-01
2.74E-01
ene: 2.77E-01 2.98E-01 3.03E-01 3.19E-01 3.29E-01 3.65E-01 3.90E-01
3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9252
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3096E-01 -2.6641E-01 -1.7833E-01 -1.5658E-01 -1.0885E-01 -7.3076E-02
-3.5836E-02 -1.8985E-02 -1.7294E-02 -6.4224E-03 -2.7077E-03 -1.1989E-03
1.6151E-03 9.9427E-03 1.6455E-02 2.1588E-02 2.7025E-02 2.8209E-02
3.1385E-02 3.9689E-02 4.2055E-02 4.6192E-02 5.4988E-02 5.5621E-02
6.4144E-02 7.1267E-02 1.1746E-01 1.2192E-01 1.9107E-01 2.0253E-01
2.3681E-01 2.7397E-01 2.7678E-01 2.9761E-01 3.0279E-01 3.1886E-01
3.2858E-01 3.6462E-01 3.8982E-01 3.9442E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 3.66E-09 4.14E-09 2.36E-08 3.38E-08 3.57E-08 3.82E-08 7.69E-08
6.20E-08
res: 6.49E-08 5.61E-08 7.50E-08 7.21E-08 4.11E-08 7.34E-08 7.41E-08
5.35E-08
res: 5.10E-08 4.89E-08 3.23E-08 3.44E-08 3.33E-08 3.63E-08 1.20E-08
1.31E-08
res: 2.53E-08 1.51E-08 5.29E-08 1.08E-07 5.13E-08 1.00E-07 6.21E-08
5.61E-08
res: 3.93E-08 3.92E-08 5.13E-08 5.90E-08 6.12E-08 3.37E-08 4.57E-08
7.25E-08
ene: -3.13E-01 -2.91E-01 -1.71E-01 -1.62E-01 -1.07E-01 -9.26E-02 -1.88E-02
-1.58E-02
ene: -1.47E-02 -1.21E-02 -1.83E-03 1.02E-04 7.62E-03 1.07E-02 1.63E-02
1.77E-02
ene: 2.71E-02 2.81E-02 3.32E-02 3.65E-02 4.18E-02 4.35E-02 5.60E-02
5.64E-02
ene: 6.29E-02 6.51E-02 1.45E-01 1.49E-01 1.69E-01 1.88E-01 2.64E-01
2.75E-01
ene: 2.85E-01 2.94E-01 2.97E-01 3.14E-01 3.38E-01 3.57E-01 3.66E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9264
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1304E-01 -2.9070E-01 -1.7116E-01 -1.6157E-01 -1.0652E-01 -9.2619E-02
-1.8824E-02 -1.5796E-02 -1.4678E-02 -1.2148E-02 -1.8344E-03 1.0193E-04
7.6217E-03 1.0698E-02 1.6321E-02 1.7699E-02 2.7086E-02 2.8122E-02
3.3248E-02 3.6471E-02 4.1820E-02 4.3480E-02 5.5972E-02 5.6441E-02
6.2913E-02 6.5051E-02 1.4475E-01 1.4899E-01 1.6900E-01 1.8795E-01
2.6399E-01 2.7508E-01 2.8535E-01 2.9353E-01 2.9703E-01 3.1365E-01
3.3753E-01 3.5704E-01 3.6579E-01 3.7855E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 4.65E-09 1.61E-08 2.92E-08 1.53E-08 6.77E-08 4.80E-08 8.00E-08
7.62E-08
res: 6.91E-08 6.86E-08 9.18E-08 5.89E-08 3.53E-08 4.95E-08 8.12E-08
9.77E-08
res: 2.83E-08 4.25E-08 4.45E-08 3.35E-08 4.83E-08 1.33E-08 9.50E-09
2.17E-08
res: 5.62E-08 7.61E-08 6.16E-08 9.22E-08 7.60E-08 1.04E-07 1.19E-07
5.59E-08
res: 5.72E-08 2.45E-08 5.44E-08 3.61E-08 4.74E-08 3.50E-08 2.99E-08
2.45E-07
ene: -3.34E-01 -2.24E-01 -1.59E-01 -1.46E-01 -9.51E-02 -7.97E-02 -4.79E-02
-3.90E-02
ene: -2.77E-02 -1.53E-02 -8.94E-03 -3.56E-03 6.25E-03 7.92E-03 1.21E-02
1.88E-02
ene: 2.16E-02 2.77E-02 3.39E-02 3.71E-02 4.14E-02 4.80E-02 5.63E-02
5.98E-02
ene: 7.15E-02 8.30E-02 8.96E-02 1.01E-01 1.54E-01 1.64E-01 1.92E-01
2.09E-01
ene: 2.44E-01 2.94E-01 3.11E-01 3.38E-01 3.51E-01 3.86E-01 3.95E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9276
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3419E-01 -2.2353E-01 -1.5901E-01 -1.4625E-01 -9.5054E-02 -7.9709E-02
-4.7924E-02 -3.9028E-02 -2.7696E-02 -1.5336E-02 -8.9437E-03 -3.5632E-03
6.2451E-03 7.9177E-03 1.2057E-02 1.8773E-02 2.1565E-02 2.7665E-02
3.3851E-02 3.7143E-02 4.1388E-02 4.7985E-02 5.6345E-02 5.9811E-02
7.1461E-02 8.2960E-02 8.9571E-02 1.0066E-01 1.5362E-01 1.6351E-01
1.9154E-01 2.0912E-01 2.4395E-01 2.9419E-01 3.1054E-01 3.3777E-01
3.5149E-01 3.8632E-01 3.9483E-01 4.2128E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 4.89E-09 1.31E-08 1.47E-08 3.34E-08 7.21E-08 6.63E-08 6.05E-08
7.09E-08
res: 6.84E-08 6.78E-08 7.39E-08 6.15E-08 7.80E-08 5.13E-08 7.39E-08
8.33E-08
res: 3.78E-08 4.57E-08 4.01E-08 2.45E-08 3.05E-08 3.46E-08 1.32E-08
2.54E-08
res: 5.99E-08 6.80E-08 7.64E-08 6.63E-08 7.40E-08 1.03E-07 8.98E-08
8.36E-08
res: 5.40E-08 5.30E-08 2.96E-08 4.66E-08 5.33E-08 3.66E-08 8.04E-08
5.76E-06
ene: -3.28E-01 -2.33E-01 -1.66E-01 -1.49E-01 -9.42E-02 -6.22E-02 -5.56E-02
-4.67E-02
ene: -1.86E-02 -1.30E-02 -8.09E-03 -2.13E-03 6.35E-03 7.15E-03 8.82E-03
1.85E-02
ene: 2.17E-02 2.60E-02 3.28E-02 3.90E-02 4.26E-02 4.51E-02 5.36E-02
6.06E-02
ene: 7.72E-02 7.91E-02 8.38E-02 1.03E-01 1.50E-01 1.86E-01 2.02E-01
2.21E-01
ene: 2.36E-01 2.85E-01 3.26E-01 3.33E-01 3.49E-01 3.85E-01 3.92E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9288
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2801E-01 -2.3326E-01 -1.6608E-01 -1.4869E-01 -9.4243E-02 -6.2178E-02
-5.5554E-02 -4.6730E-02 -1.8606E-02 -1.3009E-02 -8.0934E-03 -2.1255E-03
6.3535E-03 7.1497E-03 8.8246E-03 1.8512E-02 2.1725E-02 2.6014E-02
3.2822E-02 3.8956E-02 4.2630E-02 4.5111E-02 5.3641E-02 6.0584E-02
7.7205E-02 7.9101E-02 8.3816E-02 1.0305E-01 1.4988E-01 1.8596E-01
2.0225E-01 2.2097E-01 2.3611E-01 2.8518E-01 3.2583E-01 3.3279E-01
3.4896E-01 3.8510E-01 3.9208E-01 4.2051E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 5.02E-09 8.73E-09 1.79E-08 4.03E-08 5.61E-08 6.18E-08 5.81E-08
7.52E-08
res: 6.91E-08 6.78E-08 5.89E-08 7.00E-08 6.74E-08 5.81E-08 9.15E-08
6.26E-08
res: 4.47E-08 4.72E-08 3.80E-08 2.94E-08 2.61E-08 3.30E-08 2.07E-08
2.96E-08
res: 2.52E-08 5.26E-08 6.05E-08 9.59E-08 7.10E-08 6.55E-08 1.00E-07
5.63E-08
res: 7.50E-08 6.16E-08 4.19E-08 5.50E-08 4.20E-08 3.19E-08 1.65E-07
1.22E-07
ene: -3.16E-01 -2.53E-01 -1.67E-01 -1.49E-01 -9.79E-02 -7.08E-02 -4.65E-02
-3.86E-02
ene: -1.85E-02 -1.24E-02 -3.98E-03 -1.10E-04 1.11E-03 5.27E-03 1.33E-02
1.77E-02
ene: 2.14E-02 2.37E-02 3.22E-02 3.73E-02 4.09E-02 4.68E-02 5.17E-02
6.09E-02
ene: 7.14E-02 7.62E-02 9.09E-02 1.24E-01 1.36E-01 2.10E-01 2.12E-01
2.37E-01
ene: 2.43E-01 2.70E-01 3.08E-01 3.30E-01 3.71E-01 3.74E-01 3.94E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9300
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1588E-01 -2.5310E-01 -1.6747E-01 -1.4869E-01 -9.7862E-02 -7.0841E-02
-4.6546E-02 -3.8560E-02 -1.8528E-02 -1.2384E-02 -3.9821E-03 -1.1015E-04
1.1127E-03 5.2694E-03 1.3286E-02 1.7721E-02 2.1443E-02 2.3658E-02
3.2181E-02 3.7282E-02 4.0889E-02 4.6759E-02 5.1681E-02 6.0856E-02
7.1415E-02 7.6205E-02 9.0871E-02 1.2366E-01 1.3591E-01 2.1046E-01
2.1190E-01 2.3702E-01 2.4309E-01 2.7035E-01 3.0766E-01 3.2952E-01
3.7120E-01 3.7442E-01 3.9411E-01 3.9684E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 5.18E-09 6.03E-09 2.69E-08 3.71E-08 4.53E-08 4.98E-08 5.34E-08
6.29E-08
res: 7.33E-08 6.76E-08 6.62E-08 6.42E-08 6.93E-08 6.83E-08 7.52E-08
6.61E-08
res: 4.51E-08 4.48E-08 3.66E-08 3.47E-08 2.84E-08 2.71E-08 1.84E-08
2.24E-08
res: 2.69E-08 3.71E-08 6.14E-08 6.52E-08 1.03E-07 9.16E-08 6.11E-08
5.76E-08
res: 7.32E-08 6.63E-08 4.68E-08 4.63E-08 5.23E-08 5.76E-08 2.21E-07
2.70E-07
ene: -2.98E-01 -2.77E-01 -1.61E-01 -1.53E-01 -9.55E-02 -8.51E-02 -3.81E-02
-2.93E-02
ene: -2.29E-02 -1.78E-02 -2.18E-03 8.84E-04 4.38E-03 5.77E-03 1.50E-02
1.78E-02
ene: 2.07E-02 2.13E-02 3.23E-02 3.36E-02 4.22E-02 4.38E-02 5.53E-02
5.89E-02
ene: 6.99E-02 7.24E-02 1.05E-01 1.20E-01 1.58E-01 1.97E-01 2.22E-01
2.34E-01
ene: 2.58E-01 2.72E-01 3.10E-01 3.31E-01 3.47E-01 3.66E-01 4.03E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9312
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9837E-01 -2.7662E-01 -1.6134E-01 -1.5320E-01 -9.5522E-02 -8.5098E-02
-3.8070E-02 -2.9343E-02 -2.2946E-02 -1.7815E-02 -2.1799E-03 8.8394E-04
4.3842E-03 5.7664E-03 1.4952E-02 1.7757E-02 2.0699E-02 2.1336E-02
3.2297E-02 3.3598E-02 4.2186E-02 4.3814E-02 5.5289E-02 5.8868E-02
6.9913E-02 7.2381E-02 1.0453E-01 1.1992E-01 1.5788E-01 1.9653E-01
2.2193E-01 2.3426E-01 2.5776E-01 2.7181E-01 3.1006E-01 3.3133E-01
3.4657E-01 3.6565E-01 4.0349E-01 4.0795E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 5.91E-09 2.15E-08 2.86E-08 2.90E-08 3.25E-08 6.80E-08 6.81E-08
1.10E-07
res: 6.75E-08 7.90E-08 7.81E-08 6.84E-08 4.11E-08 8.67E-08 5.87E-08
8.77E-08
res: 9.03E-08 5.86E-08 5.61E-08 5.65E-08 3.43E-08 2.38E-08 1.40E-08
2.73E-08
res: 3.98E-08 7.02E-08 7.50E-08 9.24E-08 7.51E-08 9.58E-08 8.03E-08
1.03E-07
res: 8.98E-08 4.99E-08 6.47E-08 5.77E-08 5.60E-08 3.75E-08 3.67E-08
5.22E-06
ene: -3.04E-01 -2.00E-01 -1.57E-01 -1.38E-01 -1.04E-01 -7.35E-02 -5.98E-02
-5.67E-02
ene: -3.38E-02 -1.95E-02 -5.52E-03 -2.44E-03 5.20E-03 8.38E-03 1.54E-02
1.79E-02
ene: 1.97E-02 2.21E-02 3.16E-02 3.94E-02 4.61E-02 5.00E-02 5.29E-02
6.01E-02
ene: 6.52E-02 8.31E-02 9.32E-02 1.02E-01 1.25E-01 1.38E-01 1.75E-01
2.02E-01
ene: 2.10E-01 2.40E-01 2.64E-01 2.97E-01 3.09E-01 3.57E-01 3.93E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9324
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0391E-01 -2.0004E-01 -1.5693E-01 -1.3792E-01 -1.0412E-01 -7.3499E-02
-5.9835E-02 -5.6735E-02 -3.3848E-02 -1.9468E-02 -5.5247E-03 -2.4443E-03
5.2047E-03 8.3754E-03 1.5441E-02 1.7926E-02 1.9675E-02 2.2116E-02
3.1646E-02 3.9355E-02 4.6118E-02 5.0007E-02 5.2851E-02 6.0086E-02
6.5220E-02 8.3073E-02 9.3206E-02 1.0237E-01 1.2494E-01 1.3773E-01
1.7501E-01 2.0171E-01 2.0978E-01 2.4032E-01 2.6424E-01 2.9666E-01
3.0923E-01 3.5733E-01 3.9310E-01 4.6298E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 6.27E-09 1.85E-08 2.86E-08 2.68E-08 3.33E-08 7.64E-08 9.12E-08
7.29E-08
res: 7.84E-08 8.35E-08 7.28E-08 6.58E-08 4.39E-08 8.86E-08 8.33E-08
6.47E-08
res: 7.77E-08 6.39E-08 5.51E-08 4.65E-08 2.82E-08 3.86E-08 2.10E-08
3.28E-08
res: 4.65E-08 6.00E-08 7.53E-08 7.57E-08 7.35E-08 8.88E-08 8.38E-08
9.55E-08
res: 7.99E-08 7.94E-08 5.63E-08 4.57E-08 5.59E-08 3.87E-08 3.68E-08
3.59E-08
ene: -2.98E-01 -2.09E-01 -1.56E-01 -1.45E-01 -9.66E-02 -7.19E-02 -6.67E-02
-5.89E-02
ene: -2.11E-02 -1.70E-02 -6.41E-03 -1.36E-03 2.78E-03 7.43E-03 9.59E-03
1.49E-02
ene: 1.94E-02 2.09E-02 3.31E-02 4.03E-02 4.47E-02 4.81E-02 5.15E-02
6.09E-02
ene: 6.84E-02 7.88E-02 8.41E-02 1.08E-01 1.15E-01 1.55E-01 1.72E-01
2.16E-01
ene: 2.24E-01 2.45E-01 2.69E-01 2.83E-01 3.35E-01 3.93E-01 4.01E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9336
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9799E-01 -2.0918E-01 -1.5599E-01 -1.4535E-01 -9.6622E-02 -7.1903E-02
-6.6734E-02 -5.8913E-02 -2.1088E-02 -1.7028E-02 -6.4109E-03 -1.3606E-03
2.7795E-03 7.4291E-03 9.5858E-03 1.4896E-02 1.9384E-02 2.0871E-02
3.3063E-02 4.0347E-02 4.4681E-02 4.8141E-02 5.1461E-02 6.0935E-02
6.8402E-02 7.8789E-02 8.4126E-02 1.0839E-01 1.1512E-01 1.5494E-01
1.7192E-01 2.1553E-01 2.2403E-01 2.4493E-01 2.6932E-01 2.8331E-01
3.3529E-01 3.9290E-01 4.0113E-01 4.1249E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 6.76E-09 1.32E-08 3.00E-08 3.39E-08 4.18E-08 8.13E-08 5.48E-08
7.25E-08
res: 7.76E-08 6.38E-08 7.44E-08 7.40E-08 6.64E-08 7.08E-08 7.24E-08
5.83E-08
res: 5.53E-08 7.15E-08 5.10E-08 3.28E-08 3.58E-08 3.13E-08 3.40E-08
3.46E-08
res: 3.90E-08 4.52E-08 6.43E-08 6.69E-08 1.00E-07 8.45E-08 8.06E-08
8.59E-08
res: 7.60E-08 8.19E-08 5.88E-08 4.40E-08 5.03E-08 4.60E-08 9.70E-08
8.23E-08
ene: -2.86E-01 -2.27E-01 -1.54E-01 -1.48E-01 -8.83E-02 -7.79E-02 -7.51E-02
-4.75E-02
ene: -2.12E-02 -1.46E-02 -6.11E-03 -3.30E-03 -1.19E-03 4.16E-03 8.87E-03
1.18E-02
ene: 1.76E-02 2.09E-02 3.26E-02 3.59E-02 4.59E-02 4.80E-02 5.12E-02
6.01E-02
ene: 7.08E-02 7.60E-02 8.24E-02 1.02E-01 1.32E-01 1.63E-01 1.77E-01
2.08E-01
ene: 2.32E-01 2.57E-01 2.85E-01 3.21E-01 3.49E-01 3.74E-01 4.13E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9348
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8641E-01 -2.2747E-01 -1.5414E-01 -1.4751E-01 -8.8253E-02 -7.7907E-02
-7.5061E-02 -4.7516E-02 -2.1183E-02 -1.4636E-02 -6.1074E-03 -3.2959E-03
-1.1937E-03 4.1638E-03 8.8669E-03 1.1776E-02 1.7623E-02 2.0898E-02
3.2556E-02 3.5885E-02 4.5859E-02 4.7967E-02 5.1244E-02 6.0131E-02
7.0797E-02 7.6007E-02 8.2427E-02 1.0248E-01 1.3209E-01 1.6319E-01
1.7698E-01 2.0752E-01 2.3168E-01 2.5661E-01 2.8477E-01 3.2063E-01
3.4884E-01 3.7445E-01 4.1286E-01 4.1515E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 7.50E-09 9.38E-09 3.55E-08 3.82E-08 5.18E-08 6.27E-08 4.17E-08
5.81E-08
res: 6.70E-08 7.28E-08 7.02E-08 6.70E-08 7.10E-08 6.95E-08 6.44E-08
5.60E-08
res: 6.65E-08 7.00E-08 4.26E-08 3.53E-08 3.66E-08 3.47E-08 3.47E-08
2.82E-08
res: 3.88E-08 4.45E-08 5.64E-08 6.10E-08 9.32E-08 8.57E-08 8.00E-08
8.55E-08
res: 7.61E-08 8.03E-08 5.05E-08 4.20E-08 5.08E-08 6.17E-08 4.10E-08
4.42E-06
ene: -2.70E-01 -2.49E-01 -1.51E-01 -1.48E-01 -8.87E-02 -8.58E-02 -6.14E-02
-4.03E-02
ene: -3.54E-02 -2.65E-02 -4.51E-03 -3.65E-03 4.38E-03 7.84E-03 9.43E-03
1.21E-02
ene: 1.53E-02 1.75E-02 3.12E-02 3.17E-02 4.63E-02 4.73E-02 5.49E-02
5.81E-02
ene: 7.32E-02 7.62E-02 8.46E-02 9.21E-02 1.58E-01 1.70E-01 1.81E-01
1.95E-01
ene: 2.31E-01 2.53E-01 3.19E-01 3.43E-01 3.60E-01 3.74E-01 3.89E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9360
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6979E-01 -2.4933E-01 -1.5070E-01 -1.4802E-01 -8.8687E-02 -8.5833E-02
-6.1378E-02 -4.0254E-02 -3.5369E-02 -2.6491E-02 -4.5131E-03 -3.6548E-03
4.3793E-03 7.8361E-03 9.4254E-03 1.2126E-02 1.5256E-02 1.7492E-02
3.1160E-02 3.1743E-02 4.6300E-02 4.7277E-02 5.4852E-02 5.8114E-02
7.3199E-02 7.6193E-02 8.4638E-02 9.2118E-02 1.5825E-01 1.6990E-01
1.8110E-01 1.9516E-01 2.3150E-01 2.5269E-01 3.1917E-01 3.4344E-01
3.6033E-01 3.7447E-01 3.8891E-01 4.2862E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 8.05E-09 1.31E-08 3.19E-08 4.22E-08 5.75E-08 6.40E-08 6.21E-08
9.71E-08
res: 9.01E-08 1.02E-07 7.65E-08 6.76E-08 4.29E-08 4.17E-08 6.78E-08
7.95E-08
res: 8.40E-08 9.85E-08 8.52E-08 8.80E-08 1.72E-08 2.02E-08 3.30E-08
2.26E-08
res: 5.11E-08 5.16E-08 8.70E-08 6.56E-08 5.67E-08 8.00E-08 8.47E-08
8.28E-08
res: 8.74E-08 8.73E-08 7.97E-08 8.14E-08 5.85E-08 4.88E-08 2.81E-08
5.45E-07
ene: -2.60E-01 -2.07E-01 -1.68E-01 -1.40E-01 -8.29E-02 -7.86E-02 -7.51E-02
-4.66E-02
ene: -3.74E-02 -2.67E-02 -1.85E-02 -6.76E-03 6.82E-03 9.49E-03 1.89E-02
2.06E-02
ene: 2.96E-02 3.28E-02 3.71E-02 4.06E-02 4.97E-02 5.18E-02 5.63E-02
5.87E-02
ene: 6.24E-02 6.38E-02 8.57E-02 8.83E-02 1.04E-01 1.17E-01 1.83E-01
2.07E-01
ene: 2.12E-01 2.24E-01 2.41E-01 2.55E-01 2.68E-01 2.99E-01 4.25E-01
4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9372
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6028E-01 -2.0659E-01 -1.6839E-01 -1.4036E-01 -8.2949E-02 -7.8649E-02
-7.5083E-02 -4.6556E-02 -3.7409E-02 -2.6698E-02 -1.8497E-02 -6.7599E-03
6.8224E-03 9.4900E-03 1.8900E-02 2.0568E-02 2.9598E-02 3.2779E-02
3.7116E-02 4.0598E-02 4.9738E-02 5.1818E-02 5.6253E-02 5.8691E-02
6.2411E-02 6.3830E-02 8.5735E-02 8.8270E-02 1.0434E-01 1.1664E-01
1.8328E-01 2.0746E-01 2.1155E-01 2.2438E-01 2.4054E-01 2.5526E-01
2.6789E-01 2.9923E-01 4.2526E-01 4.6938E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 8.66E-09 1.40E-08 2.88E-08 3.94E-08 4.82E-08 6.36E-08 6.22E-08
9.15E-08
res: 9.74E-08 8.68E-08 7.91E-08 7.07E-08 4.83E-08 4.70E-08 6.71E-08
5.55E-08
res: 8.03E-08 8.13E-08 6.77E-08 7.91E-08 2.98E-08 3.13E-08 2.47E-08
4.69E-08
res: 4.12E-08 5.59E-08 7.39E-08 6.83E-08 8.80E-08 9.09E-08 8.94E-08
9.12E-08
res: 7.43E-08 7.20E-08 8.81E-08 7.10E-08 5.24E-08 4.54E-08 3.73E-08
6.97E-08
ene: -2.55E-01 -2.02E-01 -1.77E-01 -1.47E-01 -8.75E-02 -7.50E-02 -6.96E-02
-5.46E-02
ene: -2.87E-02 -2.74E-02 -1.63E-02 -8.71E-03 3.81E-03 7.57E-03 1.22E-02
1.46E-02
ene: 2.85E-02 3.13E-02 3.60E-02 4.27E-02 5.02E-02 5.41E-02 5.67E-02
5.91E-02
ene: 6.13E-02 6.64E-02 7.50E-02 8.21E-02 1.18E-01 1.32E-01 1.70E-01
1.93E-01
ene: 2.16E-01 2.26E-01 2.51E-01 2.88E-01 2.93E-01 3.40E-01 4.28E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9384
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5482E-01 -2.0207E-01 -1.7663E-01 -1.4677E-01 -8.7548E-02 -7.5019E-02
-6.9610E-02 -5.4560E-02 -2.8661E-02 -2.7375E-02 -1.6303E-02 -8.7084E-03
3.8146E-03 7.5683E-03 1.2179E-02 1.4616E-02 2.8510E-02 3.1251E-02
3.5976E-02 4.2742E-02 5.0172E-02 5.4097E-02 5.6676E-02 5.9143E-02
6.1326E-02 6.6373E-02 7.4978E-02 8.2131E-02 1.1804E-01 1.3241E-01
1.7049E-01 1.9256E-01 2.1642E-01 2.2594E-01 2.5066E-01 2.8760E-01
2.9308E-01 3.4013E-01 4.2810E-01 4.4290E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 9.70E-09 1.66E-08 2.18E-08 3.52E-08 4.34E-08 7.29E-08 6.08E-08
8.04E-08
res: 7.87E-08 7.65E-08 8.01E-08 8.49E-08 4.29E-08 5.34E-08 5.98E-08
4.64E-08
res: 6.35E-08 8.71E-08 6.42E-08 9.49E-08 2.77E-08 2.75E-08 3.00E-08
3.88E-08
res: 4.37E-08 5.83E-08 6.11E-08 6.97E-08 9.72E-08 8.87E-08 8.64E-08
9.46E-08
res: 7.39E-08 6.99E-08 7.67E-08 6.23E-08 4.57E-08 5.77E-08 3.51E-08
3.45E-07
ene: -2.44E-01 -1.94E-01 -1.92E-01 -1.57E-01 -8.88E-02 -7.32E-02 -6.40E-02
-5.94E-02
ene: -2.92E-02 -1.89E-02 -1.48E-02 -1.09E-02 3.18E-04 4.01E-03 7.24E-03
1.04E-02
ene: 2.44E-02 2.69E-02 3.11E-02 4.02E-02 5.07E-02 5.42E-02 5.61E-02
6.02E-02
ene: 6.38E-02 6.82E-02 7.16E-02 7.68E-02 1.36E-01 1.44E-01 1.59E-01
1.77E-01
ene: 2.22E-01 2.49E-01 2.82E-01 3.25E-01 3.37E-01 3.85E-01 3.90E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9396
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4424E-01 -1.9355E-01 -1.9219E-01 -1.5662E-01 -8.8769E-02 -7.3203E-02
-6.4045E-02 -5.9441E-02 -2.9162E-02 -1.8930E-02 -1.4828E-02 -1.0924E-02
3.1845E-04 4.0072E-03 7.2388E-03 1.0404E-02 2.4385E-02 2.6858E-02
3.1116E-02 4.0188E-02 5.0666E-02 5.4181E-02 5.6055E-02 6.0225E-02
6.3779E-02 6.8153E-02 7.1552E-02 7.6824E-02 1.3619E-01 1.4365E-01
1.5935E-01 1.7737E-01 2.2161E-01 2.4885E-01 2.8178E-01 3.2490E-01
3.3685E-01 3.8479E-01 3.8993E-01 4.2237E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 1.18E-08 1.59E-08 2.16E-08 2.83E-08 5.14E-08 6.70E-08 6.57E-08
7.31E-08
res: 5.23E-08 6.83E-08 7.39E-08 8.20E-08 4.48E-08 5.61E-08 6.21E-08
5.10E-08
res: 6.39E-08 8.42E-08 5.57E-08 8.90E-08 2.75E-08 2.89E-08 3.13E-08
3.38E-08
res: 4.76E-08 5.34E-08 6.10E-08 6.29E-08 8.98E-08 8.48E-08 8.72E-08
9.24E-08
res: 7.42E-08 7.19E-08 6.50E-08 6.46E-08 3.59E-08 3.68E-08 1.99E-07
4.66E-07
ene: -2.29E-01 -2.11E-01 -1.82E-01 -1.69E-01 -8.51E-02 -7.84E-02 -6.05E-02
-5.87E-02
ene: -2.71E-02 -2.15E-02 -1.08E-02 -9.96E-03 5.73E-04 2.22E-03 2.94E-03
7.50E-03
ene: 2.18E-02 2.29E-02 2.84E-02 3.24E-02 5.16E-02 5.28E-02 5.81E-02
6.01E-02
ene: 6.60E-02 6.77E-02 7.32E-02 7.44E-02 1.47E-01 1.49E-01 1.55E-01
1.64E-01
ene: 2.48E-01 2.86E-01 2.92E-01 3.34E-01 3.62E-01 3.85E-01 4.03E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9408
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2923E-01 -2.1112E-01 -1.8187E-01 -1.6886E-01 -8.5119E-02 -7.8352E-02
-6.0514E-02 -5.8672E-02 -2.7138E-02 -2.1464E-02 -1.0832E-02 -9.9646E-03
5.7250E-04 2.2226E-03 2.9408E-03 7.4978E-03 2.1791E-02 2.2854E-02
2.8437E-02 3.2373E-02 5.1644E-02 5.2805E-02 5.8080E-02 6.0062E-02
6.6039E-02 6.7663E-02 7.3184E-02 7.4408E-02 1.4702E-01 1.4862E-01
1.5505E-01 1.6430E-01 2.4843E-01 2.8576E-01 2.9223E-01 3.3383E-01
3.6196E-01 3.8549E-01 4.0337E-01 4.1189E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 3.64E-09 8.76E-09 2.19E-08 2.65E-08 6.77E-08 5.29E-08 5.68E-08
8.61E-08
res: 6.09E-08 6.20E-08 6.10E-08 4.17E-08 7.22E-08 3.19E-08 4.64E-08
1.50E-08
res: 2.79E-08 6.09E-08 4.46E-08 3.04E-08 3.27E-08 5.21E-08 2.08E-08
2.24E-09
res: 8.67E-08 7.74E-08 6.26E-08 6.36E-08 9.81E-08 1.17E-07 6.62E-08
5.44E-08
res: 5.26E-08 3.72E-08 3.72E-08 4.76E-08 1.99E-08 7.44E-08 6.30E-08
4.13E-06
ene: -3.44E-01 -2.53E-01 -1.67E-01 -1.45E-01 -1.07E-01 -6.96E-02 -4.67E-02
-2.23E-02
ene: -1.78E-02 -1.65E-02 -1.05E-02 -2.74E-03 1.29E-03 7.82E-03 1.67E-02
2.04E-02
ene: 2.77E-02 3.28E-02 3.57E-02 3.85E-02 4.59E-02 4.92E-02 5.11E-02
5.88E-02
ene: 7.26E-02 8.37E-02 9.44E-02 1.05E-01 1.58E-01 2.01E-01 2.10E-01
2.64E-01
ene: 2.88E-01 2.96E-01 3.14E-01 3.24E-01 3.71E-01 3.84E-01 3.94E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9420
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4427E-01 -2.5265E-01 -1.6739E-01 -1.4474E-01 -1.0674E-01 -6.9600E-02
-4.6735E-02 -2.2339E-02 -1.7783E-02 -1.6477E-02 -1.0542E-02 -2.7398E-03
1.2891E-03 7.8201E-03 1.6728E-02 2.0365E-02 2.7659E-02 3.2846E-02
3.5729E-02 3.8535E-02 4.5917E-02 4.9170E-02 5.1144E-02 5.8818E-02
7.2583E-02 8.3705E-02 9.4354E-02 1.0457E-01 1.5753E-01 2.0090E-01
2.1045E-01 2.6364E-01 2.8838E-01 2.9566E-01 3.1440E-01 3.2355E-01
3.7137E-01 3.8442E-01 3.9439E-01 4.0732E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 3.96E-09 8.45E-09 8.65E-09 4.43E-08 5.46E-08 5.69E-08 7.85E-08
8.76E-08
res: 6.26E-08 6.29E-08 5.62E-08 5.89E-08 5.44E-08 5.30E-08 5.39E-08
2.08E-08
res: 2.86E-08 5.44E-08 3.59E-08 4.17E-08 3.47E-08 4.20E-08 3.89E-08
8.96E-09
res: 7.63E-08 9.21E-08 6.67E-08 6.13E-08 1.07E-07 6.75E-08 9.84E-08
3.91E-08
res: 6.58E-08 3.95E-08 3.89E-08 4.55E-08 3.86E-08 2.87E-08 6.52E-08
9.38E-06
ene: -3.38E-01 -2.55E-01 -1.90E-01 -1.46E-01 -1.01E-01 -6.01E-02 -4.92E-02
-2.13E-02
ene: -1.71E-02 -1.10E-02 -7.03E-03 -1.64E-03 9.85E-04 7.37E-03 1.66E-02
2.13E-02
ene: 2.68E-02 3.24E-02 3.49E-02 3.90E-02 4.44E-02 4.96E-02 5.20E-02
5.72E-02
ene: 7.00E-02 7.97E-02 1.01E-01 1.14E-01 1.62E-01 2.09E-01 2.28E-01
2.57E-01
ene: 2.85E-01 2.91E-01 3.09E-01 3.18E-01 3.52E-01 3.72E-01 3.85E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9432
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3805E-01 -2.5498E-01 -1.9038E-01 -1.4551E-01 -1.0066E-01 -6.0113E-02
-4.9196E-02 -2.1299E-02 -1.7139E-02 -1.1045E-02 -7.0304E-03 -1.6400E-03
9.8463E-04 7.3728E-03 1.6645E-02 2.1295E-02 2.6794E-02 3.2386E-02
3.4937E-02 3.9036E-02 4.4386E-02 4.9634E-02 5.1997E-02 5.7175E-02
7.0044E-02 7.9669E-02 1.0085E-01 1.1432E-01 1.6181E-01 2.0879E-01
2.2809E-01 2.5678E-01 2.8509E-01 2.9122E-01 3.0921E-01 3.1844E-01
3.5221E-01 3.7215E-01 3.8524E-01 4.0927E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 3.88E-09 6.29E-09 8.87E-09 3.56E-08 4.77E-08 8.49E-08 8.50E-08
5.83E-08
res: 6.75E-08 7.70E-08 6.27E-08 6.26E-08 4.54E-08 7.75E-08 5.09E-08
3.62E-08
res: 4.00E-08 3.87E-08 4.20E-08 3.71E-08 4.01E-08 6.09E-08 2.37E-08
2.31E-08
res: 6.81E-08 5.82E-08 9.65E-08 5.93E-08 1.06E-07 6.69E-08 7.01E-08
5.01E-08
res: 4.06E-08 7.49E-08 4.55E-08 4.18E-08 4.50E-08 4.75E-08 5.89E-08
1.33E-07
ene: -3.26E-01 -2.67E-01 -2.00E-01 -1.60E-01 -9.66E-02 -6.12E-02 -3.78E-02
-1.85E-02
ene: -1.41E-02 -7.29E-03 -5.33E-03 -1.18E-03 2.13E-03 1.15E-02 1.53E-02
2.14E-02
ene: 2.69E-02 3.23E-02 3.25E-02 4.04E-02 4.12E-02 5.04E-02 5.20E-02
5.60E-02
ene: 6.73E-02 7.04E-02 1.19E-01 1.31E-01 1.80E-01 1.98E-01 2.49E-01
2.54E-01
ene: 2.80E-01 2.92E-01 2.98E-01 3.06E-01 3.34E-01 3.56E-01 3.77E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9444
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2588E-01 -2.6666E-01 -2.0018E-01 -1.5962E-01 -9.6607E-02 -6.1200E-02
-3.7758E-02 -1.8468E-02 -1.4080E-02 -7.2871E-03 -5.3330E-03 -1.1834E-03
2.1318E-03 1.1490E-02 1.5349E-02 2.1359E-02 2.6894E-02 3.2302E-02
3.2456E-02 4.0434E-02 4.1225E-02 5.0380E-02 5.1989E-02 5.6046E-02
6.7252E-02 7.0438E-02 1.1886E-01 1.3140E-01 1.8026E-01 1.9821E-01
2.4947E-01 2.5410E-01 2.7988E-01 2.9154E-01 2.9785E-01 3.0563E-01
3.3357E-01 3.5556E-01 3.7727E-01 3.9695E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 3.71E-09 4.21E-09 1.43E-08 2.31E-08 5.97E-08 7.51E-08 8.61E-08
5.83E-08
res: 6.12E-08 6.19E-08 8.04E-08 6.99E-08 3.53E-08 4.58E-08 7.56E-08
6.65E-08
res: 4.90E-08 4.73E-08 2.83E-08 3.42E-08 5.07E-08 6.09E-08 1.83E-08
2.63E-08
res: 5.02E-08 2.89E-08 1.09E-07 5.84E-08 5.72E-08 1.03E-07 7.00E-08
5.09E-08
res: 5.84E-08 5.27E-08 5.65E-08 6.05E-08 4.38E-08 5.27E-08 1.05E-07
1.48E-06
ene: -3.08E-01 -2.87E-01 -1.93E-01 -1.78E-01 -8.76E-02 -7.51E-02 -2.05E-02
-1.52E-02
ene: -1.26E-02 -1.16E-02 -4.95E-03 -2.30E-03 7.76E-03 1.26E-02 1.67E-02
1.93E-02
ene: 2.87E-02 3.09E-02 3.35E-02 3.70E-02 4.27E-02 4.65E-02 5.34E-02
5.56E-02
ene: 6.46E-02 6.53E-02 1.50E-01 1.53E-01 1.76E-01 1.85E-01 2.47E-01
2.57E-01
ene: 2.79E-01 2.84E-01 2.98E-01 3.01E-01 3.30E-01 3.45E-01 3.72E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9456
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0842E-01 -2.8727E-01 -1.9336E-01 -1.7787E-01 -8.7632E-02 -7.5090E-02
-2.0484E-02 -1.5160E-02 -1.2576E-02 -1.1570E-02 -4.9472E-03 -2.3007E-03
7.7580E-03 1.2575E-02 1.6749E-02 1.9285E-02 2.8680E-02 3.0867E-02
3.3549E-02 3.6993E-02 4.2749E-02 4.6524E-02 5.3441E-02 5.5625E-02
6.4609E-02 6.5334E-02 1.5035E-01 1.5271E-01 1.7573E-01 1.8452E-01
2.4736E-01 2.5678E-01 2.7930E-01 2.8415E-01 2.9784E-01 3.0113E-01
3.2975E-01 3.4537E-01 3.7247E-01 3.9981E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 4.60E-09 1.05E-08 2.47E-08 3.61E-08 6.47E-08 6.32E-08 5.81E-08
7.71E-08
res: 8.09E-08 7.53E-08 7.77E-08 5.30E-08 4.11E-08 5.27E-08 7.35E-08
5.26E-08
res: 4.27E-08 4.16E-08 5.08E-08 4.68E-08 4.56E-08 2.25E-08 2.31E-08
1.28E-08
res: 7.15E-08 6.18E-08 8.31E-08 7.21E-08 9.66E-08 7.66E-08 8.52E-08
9.87E-08
res: 6.21E-08 6.62E-08 2.59E-08 3.86E-08 3.84E-08 5.24E-08 3.74E-08
1.82E-06
ene: -3.29E-01 -2.40E-01 -1.56E-01 -1.39E-01 -1.02E-01 -5.99E-02 -5.16E-02
-3.68E-02
ene: -3.06E-02 -2.43E-02 -1.32E-02 -3.12E-03 5.46E-03 9.90E-03 1.34E-02
1.66E-02
ene: 2.53E-02 2.59E-02 2.92E-02 3.88E-02 4.61E-02 5.07E-02 5.38E-02
5.71E-02
ene: 7.99E-02 8.22E-02 8.83E-02 9.88E-02 1.50E-01 1.68E-01 2.05E-01
2.16E-01
ene: 2.50E-01 2.86E-01 3.04E-01 3.21E-01 3.59E-01 3.70E-01 3.90E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9468
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2891E-01 -2.3965E-01 -1.5642E-01 -1.3899E-01 -1.0208E-01 -5.9883E-02
-5.1578E-02 -3.6796E-02 -3.0628E-02 -2.4339E-02 -1.3216E-02 -3.1192E-03
5.4611E-03 9.8989E-03 1.3422E-02 1.6641E-02 2.5328E-02 2.5868E-02
2.9171E-02 3.8841E-02 4.6105E-02 5.0658E-02 5.3776E-02 5.7065E-02
7.9885E-02 8.2235E-02 8.8348E-02 9.8833E-02 1.5010E-01 1.6850E-01
2.0511E-01 2.1558E-01 2.5040E-01 2.8557E-01 3.0427E-01 3.2050E-01
3.5909E-01 3.7027E-01 3.8980E-01 4.2479E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 4.76E-09 1.02E-08 1.15E-08 4.81E-08 6.24E-08 5.36E-08 7.59E-08
7.46E-08
res: 8.95E-08 7.70E-08 6.40E-08 6.17E-08 6.70E-08 5.04E-08 7.20E-08
4.25E-08
res: 3.62E-08 4.25E-08 5.45E-08 4.53E-08 3.24E-08 4.59E-08 1.52E-08
2.99E-08
res: 4.44E-08 8.01E-08 6.77E-08 6.60E-08 7.99E-08 1.02E-07 7.56E-08
7.60E-08
res: 7.23E-08 6.05E-08 5.10E-08 3.94E-08 5.04E-08 5.12E-08 3.92E-07
3.42E-06
ene: -3.23E-01 -2.42E-01 -1.78E-01 -1.40E-01 -9.11E-02 -6.14E-02 -5.28E-02
-3.98E-02
ene: -2.24E-02 -1.74E-02 -9.34E-03 -2.26E-03 3.42E-03 6.72E-03 1.13E-02
1.75E-02
ene: 2.46E-02 2.67E-02 3.28E-02 3.84E-02 4.63E-02 4.85E-02 5.28E-02
5.73E-02
ene: 7.42E-02 8.70E-02 8.99E-02 1.04E-01 1.57E-01 1.64E-01 1.96E-01
2.36E-01
ene: 2.52E-01 2.75E-01 3.20E-01 3.39E-01 3.44E-01 3.75E-01 3.95E-01
4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9480
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2282E-01 -2.4214E-01 -1.7798E-01 -1.4001E-01 -9.1127E-02 -6.1395E-02
-5.2813E-02 -3.9850E-02 -2.2381E-02 -1.7392E-02 -9.3359E-03 -2.2626E-03
3.4154E-03 6.7208E-03 1.1305E-02 1.7493E-02 2.4589E-02 2.6723E-02
3.2810E-02 3.8389E-02 4.6347E-02 4.8475E-02 5.2790E-02 5.7268E-02
7.4195E-02 8.7027E-02 8.9851E-02 1.0419E-01 1.5695E-01 1.6358E-01
1.9629E-01 2.3580E-01 2.5212E-01 2.7471E-01 3.1971E-01 3.3928E-01
3.4446E-01 3.7507E-01 3.9501E-01 4.0348E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 5.04E-09 8.28E-09 1.12E-08 3.96E-08 5.43E-08 7.24E-08 8.03E-08
6.94E-08
res: 8.25E-08 7.84E-08 6.74E-08 6.49E-08 7.13E-08 6.04E-08 8.29E-08
3.78E-08
res: 4.46E-08 3.94E-08 5.03E-08 4.04E-08 4.18E-08 2.95E-08 2.30E-08
4.03E-08
res: 3.21E-08 7.86E-08 6.21E-08 9.68E-08 7.35E-08 8.37E-08 9.12E-08
6.12E-08
res: 7.25E-08 6.67E-08 5.33E-08 6.58E-08 3.88E-08 7.31E-08 2.62E-07
6.77E-07
ene: -3.11E-01 -2.54E-01 -1.87E-01 -1.52E-01 -8.69E-02 -6.40E-02 -4.56E-02
-3.74E-02
ene: -2.03E-02 -1.28E-02 -4.90E-03 -9.03E-04 4.06E-04 5.96E-03 1.42E-02
1.74E-02
ene: 2.34E-02 2.82E-02 3.31E-02 3.81E-02 4.26E-02 4.68E-02 5.32E-02
5.85E-02
ene: 7.00E-02 7.99E-02 9.97E-02 1.24E-01 1.43E-01 1.84E-01 1.99E-01
2.25E-01
ene: 2.64E-01 2.85E-01 3.11E-01 3.30E-01 3.54E-01 3.80E-01 3.84E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9492
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1092E-01 -2.5352E-01 -1.8737E-01 -1.5157E-01 -8.6915E-02 -6.4022E-02
-4.5611E-02 -3.7404E-02 -2.0256E-02 -1.2803E-02 -4.8959E-03 -9.0323E-04
4.0596E-04 5.9572E-03 1.4230E-02 1.7392E-02 2.3427E-02 2.8189E-02
3.3128E-02 3.8077E-02 4.2553E-02 4.6829E-02 5.3157E-02 5.8454E-02
6.9980E-02 7.9930E-02 9.9650E-02 1.2438E-01 1.4285E-01 1.8394E-01
1.9901E-01 2.2532E-01 2.6438E-01 2.8507E-01 3.1067E-01 3.2968E-01
3.5368E-01 3.7961E-01 3.8417E-01 3.9923E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 5.42E-09 6.19E-09 1.73E-08 2.72E-08 6.11E-08 7.42E-08 7.09E-08
7.65E-08
res: 7.46E-08 7.05E-08 7.54E-08 6.90E-08 5.74E-08 5.69E-08 5.06E-08
7.80E-08
res: 5.08E-08 5.40E-08 3.65E-08 4.41E-08 3.32E-08 3.12E-08 2.03E-08
3.18E-08
res: 4.85E-08 6.33E-08 6.43E-08 6.80E-08 1.00E-07 8.51E-08 7.07E-08
7.06E-08
res: 7.95E-08 7.58E-08 4.92E-08 4.93E-08 6.22E-08 5.00E-08 8.63E-05
7.80E-05
ene: -2.94E-01 -2.73E-01 -1.81E-01 -1.67E-01 -8.12E-02 -7.27E-02 -3.57E-02
-3.16E-02
ene: -2.23E-02 -1.78E-02 -2.96E-03 -2.28E-03 4.23E-03 7.83E-03 1.75E-02
1.86E-02
ene: 2.33E-02 2.71E-02 3.21E-02 3.55E-02 4.19E-02 4.33E-02 5.57E-02
5.80E-02
ene: 6.97E-02 7.35E-02 1.12E-01 1.27E-01 1.57E-01 1.87E-01 2.05E-01
2.18E-01
ene: 2.64E-01 2.80E-01 3.05E-01 3.33E-01 3.52E-01 3.63E-01 4.00E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9504
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9390E-01 -2.7339E-01 -1.8135E-01 -1.6740E-01 -8.1177E-02 -7.2664E-02
-3.5725E-02 -3.1579E-02 -2.2336E-02 -1.7827E-02 -2.9636E-03 -2.2771E-03
4.2286E-03 7.8320E-03 1.7489E-02 1.8650E-02 2.3330E-02 2.7126E-02
3.2105E-02 3.5465E-02 4.1892E-02 4.3253E-02 5.5731E-02 5.7990E-02
6.9711E-02 7.3496E-02 1.1221E-01 1.2693E-01 1.5731E-01 1.8712E-01
2.0545E-01 2.1765E-01 2.6404E-01 2.8032E-01 3.0481E-01 3.3314E-01
3.5211E-01 3.6251E-01 4.0025E-01 4.0512E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 5.91E-09 1.49E-08 3.27E-08 3.22E-08 4.54E-08 8.09E-08 6.54E-08
9.06E-08
res: 7.56E-08 8.52E-08 8.07E-08 7.69E-08 8.87E-08 4.16E-08 6.26E-08
7.47E-08
res: 6.70E-08 6.00E-08 5.80E-08 4.74E-08 5.17E-08 2.21E-08 2.10E-08
1.96E-08
res: 5.62E-08 6.13E-08 8.41E-08 6.16E-08 7.50E-08 1.10E-07 8.03E-08
8.33E-08
res: 9.68E-08 6.55E-08 5.55E-08 5.80E-08 5.45E-08 4.91E-08 4.03E-08
2.97E-07
ene: -2.99E-01 -2.15E-01 -1.53E-01 -1.39E-01 -9.88E-02 -7.61E-02 -6.35E-02
-4.87E-02
ene: -2.59E-02 -2.45E-02 -1.12E-02 -1.09E-03 5.35E-03 5.83E-03 1.43E-02
1.74E-02
ene: 2.06E-02 2.57E-02 2.80E-02 4.29E-02 4.41E-02 4.99E-02 5.46E-02
5.75E-02
ene: 7.23E-02 7.76E-02 8.99E-02 1.02E-01 1.18E-01 1.41E-01 1.95E-01
2.03E-01
ene: 2.26E-01 2.38E-01 2.62E-01 2.78E-01 3.35E-01 3.46E-01 3.85E-01
4.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9516
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9885E-01 -2.1463E-01 -1.5254E-01 -1.3878E-01 -9.8786E-02 -7.6087E-02
-6.3506E-02 -4.8656E-02 -2.5870E-02 -2.4540E-02 -1.1229E-02 -1.0896E-03
5.3485E-03 5.8319E-03 1.4301E-02 1.7357E-02 2.0604E-02 2.5662E-02
2.7995E-02 4.2882E-02 4.4130E-02 4.9863E-02 5.4640E-02 5.7460E-02
7.2323E-02 7.7576E-02 8.9941E-02 1.0164E-01 1.1793E-01 1.4135E-01
1.9522E-01 2.0303E-01 2.2645E-01 2.3831E-01 2.6186E-01 2.7830E-01
3.3529E-01 3.4624E-01 3.8510E-01 4.4637E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 6.33E-09 1.49E-08 2.16E-08 3.52E-08 4.88E-08 7.85E-08 7.19E-08
7.33E-08
res: 8.15E-08 8.71E-08 7.46E-08 7.45E-08 4.58E-08 9.68E-08 9.13E-08
5.76E-08
res: 6.17E-08 5.43E-08 6.24E-08 4.26E-08 4.46E-08 3.08E-08 2.86E-08
2.57E-08
res: 5.47E-08 5.84E-08 6.97E-08 7.90E-08 7.55E-08 9.77E-08 9.27E-08
8.14E-08
res: 8.50E-08 6.58E-08 6.20E-08 4.56E-08 6.18E-08 4.56E-08 1.02E-07
4.11E-05
ene: -2.93E-01 -2.17E-01 -1.59E-01 -1.47E-01 -9.26E-02 -7.62E-02 -6.47E-02
-5.26E-02
ene: -2.38E-02 -1.80E-02 -9.57E-03 6.40E-04 3.09E-03 5.53E-03 9.73E-03
1.73E-02
ene: 1.98E-02 2.55E-02 2.98E-02 4.21E-02 4.62E-02 4.82E-02 5.18E-02
5.77E-02
ene: 7.09E-02 7.86E-02 8.46E-02 1.09E-01 1.18E-01 1.53E-01 1.84E-01
2.01E-01
ene: 2.22E-01 2.60E-01 2.89E-01 3.04E-01 3.14E-01 3.56E-01 3.98E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9528
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9303E-01 -2.1740E-01 -1.5933E-01 -1.4698E-01 -9.2579E-02 -7.6227E-02
-6.4661E-02 -5.2584E-02 -2.3762E-02 -1.7999E-02 -9.5694E-03 6.4040E-04
3.0866E-03 5.5307E-03 9.7323E-03 1.7343E-02 1.9795E-02 2.5461E-02
2.9794E-02 4.2054E-02 4.6223E-02 4.8208E-02 5.1775E-02 5.7691E-02
7.0940E-02 7.8597E-02 8.4578E-02 1.0851E-01 1.1761E-01 1.5324E-01
1.8430E-01 2.0094E-01 2.2155E-01 2.5953E-01 2.8863E-01 3.0383E-01
3.1358E-01 3.5626E-01 3.9796E-01 4.3025E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 6.87E-09 1.29E-08 1.88E-08 3.86E-08 4.33E-08 6.54E-08 7.20E-08
7.20E-08
res: 7.60E-08 9.66E-08 6.88E-08 6.99E-08 6.57E-08 8.15E-08 8.34E-08
6.44E-08
res: 5.47E-08 5.64E-08 5.81E-08 3.45E-08 3.51E-08 3.33E-08 3.64E-08
3.28E-08
res: 3.41E-08 5.80E-08 6.48E-08 6.60E-08 9.98E-08 8.67E-08 8.00E-08
9.48E-08
res: 8.04E-08 6.53E-08 6.06E-08 4.64E-08 6.46E-08 3.08E-08 4.02E-08
3.98E-08
ene: -2.82E-01 -2.28E-01 -1.66E-01 -1.49E-01 -9.57E-02 -8.12E-02 -5.67E-02
-4.98E-02
ene: -2.87E-02 -1.43E-02 -4.91E-03 -7.70E-04 5.40E-04 2.40E-03 1.29E-02
1.52E-02
ene: 1.94E-02 2.49E-02 2.94E-02 3.84E-02 4.61E-02 4.75E-02 5.23E-02
5.76E-02
ene: 6.80E-02 7.69E-02 8.77E-02 1.07E-01 1.32E-01 1.55E-01 1.84E-01
2.09E-01
ene: 2.26E-01 2.74E-01 2.97E-01 3.28E-01 3.38E-01 3.67E-01 3.84E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9540
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8171E-01 -2.2816E-01 -1.6629E-01 -1.4918E-01 -9.5699E-02 -8.1226E-02
-5.6706E-02 -4.9845E-02 -2.8664E-02 -1.4288E-02 -4.9060E-03 -7.7029E-04
5.4012E-04 2.3992E-03 1.2910E-02 1.5223E-02 1.9379E-02 2.4861E-02
2.9444E-02 3.8413E-02 4.6146E-02 4.7461E-02 5.2309E-02 5.7625E-02
6.8010E-02 7.6949E-02 8.7675E-02 1.0669E-01 1.3221E-01 1.5499E-01
1.8437E-01 2.0881E-01 2.2590E-01 2.7368E-01 2.9652E-01 3.2821E-01
3.3759E-01 3.6708E-01 3.8352E-01 3.8695E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 7.84E-09 9.56E-09 2.49E-08 3.46E-08 4.10E-08 5.16E-08 7.49E-08
7.51E-08
res: 8.02E-08 9.03E-08 6.80E-08 6.55E-08 7.64E-08 7.70E-08 6.33E-08
5.65E-08
res: 6.91E-08 7.61E-08 3.91E-08 3.77E-08 3.60E-08 3.22E-08 3.15E-08
3.16E-08
res: 4.11E-08 4.98E-08 6.33E-08 6.54E-08 8.96E-08 8.62E-08 8.26E-08
7.76E-08
res: 8.46E-08 7.64E-08 5.37E-08 4.40E-08 5.66E-08 6.95E-08 2.38E-06
4.25E-05
ene: -2.66E-01 -2.46E-01 -1.63E-01 -1.55E-01 -9.57E-02 -8.97E-02 -4.62E-02
-4.00E-02
ene: -3.69E-02 -2.55E-02 -2.60E-03 -2.17E-03 3.36E-03 7.70E-03 1.12E-02
1.66E-02
ene: 1.97E-02 2.01E-02 2.99E-02 3.33E-02 4.60E-02 4.67E-02 5.54E-02
5.74E-02
ene: 6.90E-02 7.28E-02 9.31E-02 9.93E-02 1.48E-01 1.53E-01 1.95E-01
2.20E-01
ene: 2.32E-01 2.58E-01 3.05E-01 3.35E-01 3.54E-01 3.63E-01 4.03E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9552
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6564E-01 -2.4648E-01 -1.6274E-01 -1.5488E-01 -9.5732E-02 -8.9741E-02
-4.6188E-02 -4.0021E-02 -3.6930E-02 -2.5534E-02 -2.6032E-03 -2.1689E-03
3.3636E-03 7.7038E-03 1.1169E-02 1.6600E-02 1.9732E-02 2.0139E-02
2.9919E-02 3.3320E-02 4.5977E-02 4.6730E-02 5.5428E-02 5.7393E-02
6.8961E-02 7.2818E-02 9.3054E-02 9.9342E-02 1.4824E-01 1.5321E-01
1.9496E-01 2.2020E-01 2.3220E-01 2.5838E-01 3.0491E-01 3.3505E-01
3.5403E-01 3.6315E-01 4.0252E-01 4.1360E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 8.38E-09 1.36E-08 2.56E-08 3.85E-08 5.89E-08 7.11E-08 7.09E-08
9.50E-08
res: 8.76E-08 8.95E-08 8.21E-08 8.05E-08 4.48E-08 4.55E-08 8.10E-08
8.32E-08
res: 8.53E-08 8.35E-08 8.54E-08 8.58E-08 3.17E-08 2.94E-08 3.35E-08
4.13E-08
res: 3.79E-08 4.70E-08 6.15E-08 8.29E-08 6.95E-08 9.74E-08 7.49E-08
8.59E-08
res: 8.52E-08 8.46E-08 7.91E-08 7.04E-08 5.90E-08 4.99E-08 3.87E-08
3.21E-08
ene: -2.56E-01 -2.03E-01 -1.80E-01 -1.46E-01 -8.88E-02 -8.39E-02 -6.60E-02
-4.03E-02
ene: -3.23E-02 -2.86E-02 -1.29E-02 -6.18E-03 7.76E-03 1.07E-02 1.80E-02
1.99E-02
ene: 2.49E-02 3.17E-02 3.61E-02 4.33E-02 4.96E-02 5.00E-02 5.63E-02
6.00E-02
ene: 6.11E-02 6.53E-02 7.97E-02 8.16E-02 1.09E-01 1.23E-01 1.92E-01
1.93E-01
ene: 2.05E-01 2.21E-01 2.52E-01 2.77E-01 2.92E-01 3.29E-01 3.71E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9564
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5558E-01 -2.0255E-01 -1.7997E-01 -1.4620E-01 -8.8799E-02 -8.3939E-02
-6.6042E-02 -4.0344E-02 -3.2297E-02 -2.8628E-02 -1.2895E-02 -6.1775E-03
7.7585E-03 1.0715E-02 1.7953E-02 1.9915E-02 2.4902E-02 3.1733E-02
3.6055E-02 4.3345E-02 4.9637E-02 5.0046E-02 5.6266E-02 6.0017E-02
6.1075E-02 6.5301E-02 7.9699E-02 8.1551E-02 1.0907E-01 1.2290E-01
1.9228E-01 1.9299E-01 2.0522E-01 2.2064E-01 2.5176E-01 2.7718E-01
2.9208E-01 3.2866E-01 3.7110E-01 4.1589E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 8.74E-09 1.44E-08 2.57E-08 3.61E-08 4.49E-08 6.65E-08 7.52E-08
8.50E-08
res: 8.58E-08 8.96E-08 8.13E-08 7.47E-08 5.79E-08 6.15E-08 6.83E-08
5.89E-08
res: 8.21E-08 6.77E-08 7.76E-08 7.95E-08 3.62E-08 3.66E-08 2.37E-08
5.75E-08
res: 4.74E-08 4.55E-08 6.43E-08 7.11E-08 8.72E-08 9.85E-08 8.58E-08
8.61E-08
res: 8.68E-08 7.32E-08 7.03E-08 7.21E-08 5.61E-08 4.95E-08 3.99E-08
1.92E-07
ene: -2.50E-01 -1.98E-01 -1.83E-01 -1.52E-01 -9.84E-02 -8.49E-02 -5.88E-02
-4.55E-02
ene: -3.76E-02 -2.43E-02 -1.18E-02 -3.34E-03 5.00E-03 7.19E-03 1.34E-02
1.67E-02
ene: 2.54E-02 3.15E-02 3.56E-02 4.10E-02 5.10E-02 5.25E-02 5.61E-02
5.77E-02
ene: 6.30E-02 6.45E-02 7.37E-02 7.66E-02 1.21E-01 1.40E-01 1.90E-01
1.92E-01
ene: 2.14E-01 2.30E-01 2.55E-01 2.71E-01 3.22E-01 3.69E-01 3.77E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9576
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5026E-01 -1.9829E-01 -1.8324E-01 -1.5158E-01 -9.8433E-02 -8.4938E-02
-5.8838E-02 -4.5469E-02 -3.7626E-02 -2.4263E-02 -1.1843E-02 -3.3412E-03
5.0003E-03 7.1902E-03 1.3387E-02 1.6663E-02 2.5407E-02 3.1530E-02
3.5597E-02 4.0969E-02 5.0989E-02 5.2548E-02 5.6115E-02 5.7707E-02
6.3022E-02 6.4462E-02 7.3735E-02 7.6610E-02 1.2122E-01 1.3977E-01
1.8990E-01 1.9234E-01 2.1444E-01 2.2969E-01 2.5494E-01 2.7071E-01
3.2208E-01 3.6891E-01 3.7705E-01 4.1708E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 1.02E-08 1.97E-08 1.88E-08 3.29E-08 3.58E-08 6.39E-08 5.61E-08
7.46E-08
res: 8.49E-08 8.78E-08 8.63E-08 9.24E-08 5.41E-08 5.87E-08 5.91E-08
5.49E-08
res: 8.30E-08 6.47E-08 6.65E-08 8.74E-08 3.25E-08 3.02E-08 3.78E-08
3.68E-08
res: 2.98E-08 4.98E-08 5.49E-08 6.94E-08 9.33E-08 9.47E-08 9.04E-08
9.28E-08
res: 7.57E-08 7.13E-08 6.98E-08 6.21E-08 5.74E-08 2.21E-07 1.40E-06
1.07E-05
ene: -2.40E-01 -1.94E-01 -1.90E-01 -1.59E-01 -1.03E-01 -8.54E-02 -6.62E-02
-5.24E-02
ene: -3.37E-02 -1.57E-02 -1.01E-02 -2.97E-03 6.01E-04 3.23E-03 1.15E-02
1.43E-02
ene: 2.29E-02 2.68E-02 3.44E-02 3.68E-02 5.11E-02 5.32E-02 5.64E-02
5.73E-02
ene: 6.32E-02 6.46E-02 7.24E-02 7.43E-02 1.38E-01 1.54E-01 1.76E-01
1.98E-01
ene: 2.25E-01 2.52E-01 2.67E-01 3.04E-01 3.52E-01 3.86E-01 3.97E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9588
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3998E-01 -1.9354E-01 -1.8986E-01 -1.5944E-01 -1.0340E-01 -8.5381E-02
-6.6183E-02 -5.2376E-02 -3.3733E-02 -1.5708E-02 -1.0149E-02 -2.9727E-03
6.0073E-04 3.2260E-03 1.1462E-02 1.4295E-02 2.2856E-02 2.6761E-02
3.4363E-02 3.6811E-02 5.1122E-02 5.3200E-02 5.6442E-02 5.7290E-02
6.3219E-02 6.4591E-02 7.2424E-02 7.4294E-02 1.3755E-01 1.5427E-01
1.7556E-01 1.9796E-01 2.2456E-01 2.5161E-01 2.6690E-01 3.0436E-01
3.5219E-01 3.8646E-01 3.9677E-01 4.0219E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 1.22E-08 1.63E-08 2.22E-08 2.83E-08 3.59E-08 4.95E-08 5.54E-08
6.71E-08
res: 9.49E-08 9.35E-08 8.66E-08 8.21E-08 5.54E-08 6.71E-08 6.80E-08
5.64E-08
res: 6.81E-08 7.42E-08 5.35E-08 7.77E-08 2.84E-08 2.88E-08 3.42E-08
3.87E-08
res: 3.30E-08 4.39E-08 5.64E-08 6.16E-08 8.95E-08 9.17E-08 9.09E-08
9.14E-08
res: 7.43E-08 7.27E-08 6.58E-08 6.84E-08 4.61E-08 3.77E-08 9.20E-08
2.23E-06
ene: -2.26E-01 -2.09E-01 -1.80E-01 -1.69E-01 -1.00E-01 -9.08E-02 -6.96E-02
-6.27E-02
ene: -2.27E-02 -1.43E-02 -6.81E-03 -5.11E-03 6.30E-04 4.32E-03 5.95E-03
1.02E-02
ene: 2.33E-02 2.44E-02 3.08E-02 3.18E-02 5.15E-02 5.21E-02 5.86E-02
5.94E-02
ene: 6.22E-02 6.35E-02 7.33E-02 7.39E-02 1.49E-01 1.59E-01 1.72E-01
1.88E-01
ene: 2.50E-01 2.80E-01 2.95E-01 3.26E-01 3.43E-01 3.68E-01 3.87E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9600
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2562E-01 -2.0892E-01 -1.7971E-01 -1.6880E-01 -1.0018E-01 -9.0831E-02
-6.9624E-02 -6.2656E-02 -2.2739E-02 -1.4309E-02 -6.8066E-03 -5.1117E-03
6.3021E-04 4.3150E-03 5.9535E-03 1.0213E-02 2.3312E-02 2.4421E-02
3.0760E-02 3.1772E-02 5.1472E-02 5.2107E-02 5.8554E-02 5.9353E-02
6.2205E-02 6.3458E-02 7.3252E-02 7.3920E-02 1.4884E-01 1.5861E-01
1.7247E-01 1.8789E-01 2.4974E-01 2.8020E-01 2.9465E-01 3.2603E-01
3.4309E-01 3.6842E-01 3.8683E-01 4.1163E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 3.58E-09 5.39E-09 2.22E-08 4.27E-08 5.61E-08 4.99E-08 7.75E-08
8.44E-08
res: 6.16E-08 5.79E-08 5.48E-08 4.17E-08 6.76E-08 3.46E-08 1.92E-08
4.85E-08
res: 4.81E-08 4.79E-08 3.68E-08 5.10E-08 3.75E-08 1.10E-08 7.57E-08
1.73E-08
res: 5.47E-08 9.43E-08 5.17E-08 6.56E-08 1.02E-07 6.66E-08 1.09E-07
8.49E-08
res: 3.30E-08 3.66E-08 4.15E-08 5.40E-08 3.19E-08 6.12E-08 5.17E-08
1.20E-07
ene: -3.34E-01 -2.76E-01 -1.60E-01 -1.38E-01 -1.11E-01 -7.13E-02 -4.64E-02
-2.48E-02
ene: -1.60E-02 -1.30E-02 -8.35E-03 -2.17E-03 4.56E-03 1.18E-02 1.68E-02
1.93E-02
ene: 2.25E-02 2.62E-02 3.63E-02 4.01E-02 4.16E-02 5.28E-02 5.48E-02
5.80E-02
ene: 7.38E-02 7.96E-02 9.75E-02 1.24E-01 1.55E-01 1.93E-01 2.23E-01
2.54E-01
ene: 2.88E-01 2.98E-01 3.06E-01 3.31E-01 3.60E-01 3.76E-01 3.81E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9612
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3364E-01 -2.7567E-01 -1.5997E-01 -1.3815E-01 -1.1086E-01 -7.1337E-02
-4.6388E-02 -2.4821E-02 -1.5955E-02 -1.2973E-02 -8.3475E-03 -2.1652E-03
4.5636E-03 1.1755E-02 1.6838E-02 1.9263E-02 2.2537E-02 2.6218E-02
3.6331E-02 4.0086E-02 4.1608E-02 5.2790E-02 5.4768E-02 5.8033E-02
7.3790E-02 7.9644E-02 9.7458E-02 1.2435E-01 1.5530E-01 1.9274E-01
2.2298E-01 2.5434E-01 2.8845E-01 2.9763E-01 3.0635E-01 3.3123E-01
3.6008E-01 3.7618E-01 3.8055E-01 3.9967E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 3.88E-09 5.58E-09 1.08E-08 3.76E-08 5.86E-08 7.15E-08 9.54E-08
1.05E-07
res: 5.49E-08 6.19E-08 5.53E-08 5.68E-08 5.06E-08 5.25E-08 3.03E-08
4.28E-08
res: 3.91E-08 3.50E-08 4.34E-08 4.03E-08 5.19E-08 1.48E-08 2.37E-08
7.71E-08
res: 4.68E-08 9.39E-08 6.90E-08 6.77E-08 1.10E-07 6.90E-08 1.02E-07
5.73E-08
res: 6.27E-08 3.66E-08 4.56E-08 4.51E-08 5.94E-08 4.44E-08 4.73E-08
3.45E-06
ene: -3.28E-01 -2.73E-01 -1.90E-01 -1.53E-01 -9.09E-02 -5.99E-02 -4.18E-02
-2.73E-02
ene: -1.56E-02 -8.44E-03 -6.01E-03 -1.51E-03 3.70E-03 1.10E-02 1.63E-02
2.02E-02
ene: 2.34E-02 2.93E-02 3.46E-02 4.08E-02 4.15E-02 5.15E-02 5.51E-02
5.93E-02
ene: 7.10E-02 8.43E-02 1.04E-01 1.32E-01 1.50E-01 1.97E-01 2.34E-01
2.56E-01
ene: 2.72E-01 2.88E-01 3.05E-01 3.21E-01 3.50E-01 3.69E-01 3.80E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9624
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2763E-01 -2.7295E-01 -1.9034E-01 -1.5259E-01 -9.0885E-02 -5.9855E-02
-4.1813E-02 -2.7331E-02 -1.5642E-02 -8.4433E-03 -6.0060E-03 -1.5126E-03
3.7010E-03 1.0968E-02 1.6279E-02 2.0154E-02 2.3394E-02 2.9299E-02
3.4637E-02 4.0802E-02 4.1546E-02 5.1548E-02 5.5118E-02 5.9253E-02
7.0956E-02 8.4332E-02 1.0381E-01 1.3195E-01 1.5024E-01 1.9662E-01
2.3402E-01 2.5586E-01 2.7224E-01 2.8808E-01 3.0476E-01 3.2142E-01
3.4988E-01 3.6874E-01 3.7955E-01 4.0803E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 3.73E-09 5.66E-09 7.53E-09 2.31E-08 7.44E-08 1.01E-07 9.08E-08
9.87E-08
res: 6.49E-08 6.50E-08 6.16E-08 6.49E-08 3.23E-08 3.41E-08 6.74E-08
4.69E-08
res: 4.24E-08 3.27E-08 3.88E-08 3.77E-08 4.98E-08 2.86E-08 2.01E-08
7.34E-08
res: 7.04E-08 9.05E-08 1.01E-07 7.19E-08 1.11E-07 7.16E-08 4.87E-08
8.52E-08
res: 7.84E-08 5.53E-08 5.36E-08 4.15E-08 4.08E-08 6.27E-08 5.76E-08
6.09E-06
ene: -3.16E-01 -2.72E-01 -2.12E-01 -1.77E-01 -7.63E-02 -4.86E-02 -4.11E-02
-1.95E-02
ene: -1.41E-02 -8.67E-03 -4.53E-03 -2.16E-04 3.32E-03 1.27E-02 1.52E-02
2.13E-02
ene: 2.55E-02 3.16E-02 3.37E-02 3.88E-02 4.34E-02 5.02E-02 5.27E-02
6.07E-02
ene: 6.99E-02 8.10E-02 1.22E-01 1.46E-01 1.62E-01 2.00E-01 2.35E-01
2.47E-01
ene: 2.63E-01 2.80E-01 2.97E-01 3.03E-01 3.34E-01 3.59E-01 3.63E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9636
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1598E-01 -2.7212E-01 -2.1226E-01 -1.7705E-01 -7.6317E-02 -4.8612E-02
-4.1089E-02 -1.9534E-02 -1.4106E-02 -8.6705E-03 -4.5256E-03 -2.1609E-04
3.3236E-03 1.2671E-02 1.5154E-02 2.1302E-02 2.5517E-02 3.1586E-02
3.3714E-02 3.8803E-02 4.3429E-02 5.0188E-02 5.2673E-02 6.0707E-02
6.9934E-02 8.1005E-02 1.2162E-01 1.4596E-01 1.6154E-01 1.9975E-01
2.3523E-01 2.4666E-01 2.6256E-01 2.7983E-01 2.9728E-01 3.0251E-01
3.3356E-01 3.5859E-01 3.6323E-01 4.0855E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 4.06E-09 4.53E-09 9.25E-09 1.44E-08 9.07E-08 1.01E-07 9.15E-08
7.99E-08
res: 6.66E-08 6.83E-08 7.20E-08 7.23E-08 2.40E-08 2.59E-08 7.69E-08
6.49E-08
res: 4.60E-08 4.38E-08 2.72E-08 2.76E-08 4.29E-08 3.24E-08 4.04E-08
5.72E-08
res: 9.43E-08 1.07E-07 1.12E-07 7.64E-08 9.96E-08 6.55E-08 6.15E-08
6.93E-08
res: 7.97E-08 5.95E-08 7.61E-08 5.91E-08 3.86E-08 4.55E-08 6.83E-08
1.38E-04
ene: -3.00E-01 -2.82E-01 -2.14E-01 -1.99E-01 -6.68E-02 -5.78E-02 -2.34E-02
-1.38E-02
ene: -1.27E-02 -9.95E-03 -8.33E-03 -3.53E-03 7.23E-03 1.08E-02 1.92E-02
2.13E-02
ene: 2.85E-02 3.12E-02 3.46E-02 3.66E-02 4.53E-02 4.81E-02 5.22E-02
5.66E-02
ene: 7.12E-02 7.46E-02 1.52E-01 1.65E-01 1.75E-01 1.87E-01 2.34E-01
2.35E-01
ene: 2.62E-01 2.68E-01 2.76E-01 2.97E-01 3.20E-01 3.26E-01 3.96E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9648
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9978E-01 -2.8228E-01 -2.1427E-01 -1.9948E-01 -6.6766E-02 -5.7778E-02
-2.3403E-02 -1.3829E-02 -1.2694E-02 -9.9541E-03 -8.3251E-03 -3.5319E-03
7.2316E-03 1.0763E-02 1.9164E-02 2.1321E-02 2.8544E-02 3.1173E-02
3.4625E-02 3.6598E-02 4.5336E-02 4.8115E-02 5.2247E-02 5.6604E-02
7.1239E-02 7.4582E-02 1.5173E-01 1.6464E-01 1.7509E-01 1.8746E-01
2.3434E-01 2.3508E-01 2.6161E-01 2.6833E-01 2.7562E-01 2.9723E-01
3.1985E-01 3.2605E-01 3.9573E-01 4.1575E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 4.50E-09 6.73E-09 2.72E-08 5.03E-08 5.97E-08 5.25E-08 7.83E-08
7.01E-08
res: 8.09E-08 8.28E-08 7.57E-08 5.28E-08 4.77E-08 4.41E-08 4.58E-08
5.84E-08
res: 5.17E-08 5.55E-08 3.33E-08 4.23E-08 3.46E-08 5.25E-08 1.68E-08
3.65E-08
res: 6.10E-08 8.08E-08 6.84E-08 7.72E-08 9.20E-08 7.38E-08 6.93E-08
9.22E-08
res: 7.70E-08 6.64E-08 4.41E-08 3.60E-08 4.65E-08 5.83E-08 4.72E-08
6.34E-07
ene: -3.19E-01 -2.62E-01 -1.50E-01 -1.34E-01 -1.03E-01 -6.34E-02 -4.64E-02
-3.51E-02
ene: -3.41E-02 -2.01E-02 -1.46E-02 -2.25E-03 5.03E-03 1.08E-02 1.31E-02
1.55E-02
ene: 1.97E-02 2.16E-02 3.34E-02 4.16E-02 4.79E-02 5.01E-02 5.55E-02
5.80E-02
ene: 7.62E-02 8.41E-02 9.18E-02 1.07E-01 1.34E-01 1.80E-01 2.07E-01
2.35E-01
ene: 2.58E-01 2.76E-01 2.97E-01 3.15E-01 3.50E-01 3.71E-01 3.91E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9660
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1850E-01 -2.6191E-01 -1.5040E-01 -1.3390E-01 -1.0310E-01 -6.3437E-02
-4.6372E-02 -3.5095E-02 -3.4052E-02 -2.0122E-02 -1.4570E-02 -2.2511E-03
5.0309E-03 1.0835E-02 1.3140E-02 1.5500E-02 1.9691E-02 2.1566E-02
3.3355E-02 4.1571E-02 4.7915E-02 5.0136E-02 5.5483E-02 5.8031E-02
7.6200E-02 8.4061E-02 9.1773E-02 1.0700E-01 1.3398E-01 1.7988E-01
2.0730E-01 2.3470E-01 2.5798E-01 2.7649E-01 2.9680E-01 3.1492E-01
3.4988E-01 3.7121E-01 3.9143E-01 4.0834E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 4.59E-09 6.79E-09 1.48E-08 4.32E-08 6.55E-08 5.83E-08 8.74E-08
7.45E-08
res: 1.01E-07 9.43E-08 5.96E-08 5.98E-08 6.60E-08 4.48E-08 3.01E-08
6.61E-08
res: 3.92E-08 4.62E-08 4.36E-08 3.86E-08 4.01E-08 3.09E-08 2.33E-08
5.72E-08
res: 5.51E-08 7.95E-08 7.79E-08 7.38E-08 9.92E-08 8.04E-08 7.34E-08
7.03E-08
res: 8.69E-08 6.92E-08 5.18E-08 5.73E-08 4.30E-08 6.10E-08 1.23E-07
3.25E-06
ene: -3.13E-01 -2.59E-01 -1.78E-01 -1.46E-01 -8.31E-02 -6.47E-02 -4.06E-02
-3.67E-02
ene: -3.09E-02 -1.71E-02 -8.76E-03 -6.78E-04 5.68E-04 5.90E-03 1.51E-02
1.60E-02
ene: 2.21E-02 2.52E-02 3.35E-02 4.21E-02 4.68E-02 4.97E-02 5.43E-02
5.96E-02
ene: 7.24E-02 9.13E-02 1.01E-01 1.10E-01 1.42E-01 1.68E-01 1.91E-01
2.29E-01
ene: 2.55E-01 2.84E-01 3.10E-01 3.38E-01 3.50E-01 3.77E-01 3.89E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9672
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1263E-01 -2.5944E-01 -1.7821E-01 -1.4554E-01 -8.3149E-02 -6.4708E-02
-4.0603E-02 -3.6692E-02 -3.0891E-02 -1.7101E-02 -8.7639E-03 -6.7811E-04
5.6806E-04 5.8996E-03 1.5124E-02 1.5991E-02 2.2088E-02 2.5224E-02
3.3486E-02 4.2051E-02 4.6764E-02 4.9714E-02 5.4302E-02 5.9552E-02
7.2374E-02 9.1266E-02 1.0092E-01 1.0975E-01 1.4246E-01 1.6756E-01
1.9093E-01 2.2920E-01 2.5522E-01 2.8423E-01 3.1014E-01 3.3807E-01
3.5043E-01 3.7733E-01 3.8936E-01 4.0145E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 5.05E-09 7.02E-09 9.57E-09 2.72E-08 6.74E-08 7.59E-08 9.41E-08
8.23E-08
res: 8.91E-08 9.93E-08 7.37E-08 7.01E-08 5.41E-08 5.42E-08 3.19E-08
6.31E-08
res: 4.29E-08 4.85E-08 3.98E-08 3.99E-08 4.38E-08 3.07E-08 2.38E-08
5.40E-08
res: 7.53E-08 8.08E-08 6.62E-08 9.90E-08 7.49E-08 9.29E-08 8.96E-08
6.69E-08
res: 8.73E-08 8.52E-08 6.01E-08 4.10E-08 8.54E-08 8.21E-08 9.25E-06
4.81E-05
ene: -3.01E-01 -2.59E-01 -1.99E-01 -1.67E-01 -7.26E-02 -5.55E-02 -4.47E-02
-3.64E-02
ene: -2.31E-02 -1.34E-02 -7.30E-03 -1.07E-03 2.77E-04 5.63E-03 1.66E-02
1.84E-02
ene: 2.41E-02 2.96E-02 3.33E-02 4.09E-02 4.45E-02 4.61E-02 5.45E-02
6.03E-02
ene: 7.24E-02 8.90E-02 1.13E-01 1.26E-01 1.54E-01 1.61E-01 1.83E-01
2.09E-01
ene: 2.63E-01 2.82E-01 3.13E-01 3.31E-01 3.60E-01 3.82E-01 3.94E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9684
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0128E-01 -2.5893E-01 -1.9878E-01 -1.6672E-01 -7.2584E-02 -5.5508E-02
-4.4704E-02 -3.6402E-02 -2.3113E-02 -1.3416E-02 -7.2998E-03 -1.0676E-03
2.7691E-04 5.6342E-03 1.6608E-02 1.8403E-02 2.4060E-02 2.9600E-02
3.3349E-02 4.0889E-02 4.4545E-02 4.6129E-02 5.4540E-02 6.0320E-02
7.2373E-02 8.8976E-02 1.1329E-01 1.2583E-01 1.5408E-01 1.6085E-01
1.8343E-01 2.0903E-01 2.6307E-01 2.8247E-01 3.1299E-01 3.3106E-01
3.6011E-01 3.8249E-01 3.9449E-01 4.0397E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 5.47E-09 6.65E-09 1.12E-08 1.70E-08 7.73E-08 8.40E-08 8.58E-08
8.75E-08
res: 7.78E-08 7.80E-08 9.10E-08 7.77E-08 4.48E-08 4.37E-08 4.78E-08
6.26E-08
res: 4.94E-08 3.43E-08 5.14E-08 4.95E-08 3.62E-08 3.90E-08 2.58E-08
3.20E-08
res: 9.05E-08 9.35E-08 6.85E-08 7.06E-08 9.47E-08 8.21E-08 8.48E-08
8.07E-08
res: 8.76E-08 8.59E-08 6.78E-08 6.04E-08 3.68E-08 3.46E-08 4.19E-07
3.05E-05
ene: -2.86E-01 -2.69E-01 -2.01E-01 -1.87E-01 -6.61E-02 -5.93E-02 -3.68E-02
-3.46E-02
ene: -2.14E-02 -1.57E-02 -6.97E-03 -4.67E-03 4.99E-03 7.80E-03 1.94E-02
2.14E-02
ene: 2.67E-02 3.08E-02 3.42E-02 3.80E-02 4.13E-02 4.32E-02 5.57E-02
5.82E-02
ene: 7.56E-02 8.14E-02 1.25E-01 1.39E-01 1.55E-01 1.71E-01 1.93E-01
1.95E-01
ene: 2.64E-01 2.68E-01 2.93E-01 3.24E-01 3.54E-01 3.75E-01 4.00E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9696
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8558E-01 -2.6875E-01 -2.0087E-01 -1.8723E-01 -6.6138E-02 -5.9276E-02
-3.6835E-02 -3.4604E-02 -2.1431E-02 -1.5661E-02 -6.9705E-03 -4.6693E-03
4.9891E-03 7.7972E-03 1.9386E-02 2.1407E-02 2.6684E-02 3.0812E-02
3.4204E-02 3.8004E-02 4.1332E-02 4.3179E-02 5.5736E-02 5.8200E-02
7.5610E-02 8.1399E-02 1.2466E-01 1.3861E-01 1.5490E-01 1.7058E-01
1.9347E-01 1.9548E-01 2.6437E-01 2.6816E-01 2.9331E-01 3.2448E-01
3.5353E-01 3.7538E-01 3.9951E-01 4.1241E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 6.11E-09 1.00E-08 3.79E-08 3.81E-08 5.33E-08 7.62E-08 6.28E-08
7.94E-08
res: 8.91E-08 8.92E-08 7.47E-08 8.39E-08 7.78E-08 5.19E-08 7.03E-08
6.28E-08
res: 6.64E-08 7.22E-08 3.86E-08 4.50E-08 2.82E-08 5.70E-08 2.33E-08
2.25E-08
res: 5.75E-08 6.59E-08 6.62E-08 7.61E-08 8.54E-08 1.10E-07 7.75E-08
7.23E-08
res: 8.17E-08 6.24E-08 7.97E-08 5.21E-08 5.88E-08 6.53E-08 4.70E-06
1.71E-05
ene: -2.89E-01 -2.35E-01 -1.47E-01 -1.39E-01 -9.18E-02 -8.05E-02 -6.98E-02
-4.24E-02
ene: -3.18E-02 -1.45E-02 -1.20E-02 -8.99E-05 4.95E-03 6.92E-03 1.21E-02
1.47E-02
ene: 1.87E-02 2.36E-02 3.17E-02 4.27E-02 4.51E-02 4.82E-02 5.61E-02
5.87E-02
ene: 7.25E-02 7.80E-02 8.50E-02 1.03E-01 1.12E-01 1.55E-01 2.00E-01
2.06E-01
ene: 2.28E-01 2.47E-01 2.65E-01 2.93E-01 3.15E-01 3.60E-01 4.07E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9708
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8889E-01 -2.3525E-01 -1.4679E-01 -1.3864E-01 -9.1789E-02 -8.0469E-02
-6.9775E-02 -4.2425E-02 -3.1786E-02 -1.4477E-02 -1.2034E-02 -8.9923E-05
4.9539E-03 6.9234E-03 1.2110E-02 1.4697E-02 1.8655E-02 2.3562E-02
3.1713E-02 4.2733E-02 4.5068E-02 4.8156E-02 5.6070E-02 5.8700E-02
7.2488E-02 7.7976E-02 8.4990E-02 1.0265E-01 1.1239E-01 1.5494E-01
2.0043E-01 2.0620E-01 2.2833E-01 2.4690E-01 2.6467E-01 2.9294E-01
3.1475E-01 3.5975E-01 4.0716E-01 4.1826E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 6.36E-09 1.03E-08 2.49E-08 3.97E-08 4.73E-08 5.81E-08 8.52E-08
7.38E-08
res: 8.81E-08 9.20E-08 7.13E-08 9.33E-08 8.44E-08 5.01E-08 7.28E-08
5.46E-08
res: 5.50E-08 5.97E-08 4.50E-08 3.84E-08 3.35E-08 4.02E-08 3.52E-08
3.02E-08
res: 4.36E-08 6.49E-08 7.03E-08 7.26E-08 8.57E-08 1.07E-07 8.23E-08
7.81E-08
res: 8.63E-08 5.70E-08 6.71E-08 6.39E-08 5.16E-08 5.10E-08 4.56E-08
1.06E-07
ene: -2.83E-01 -2.33E-01 -1.59E-01 -1.47E-01 -9.49E-02 -8.38E-02 -5.91E-02
-4.53E-02
ene: -2.87E-02 -1.41E-02 -8.95E-03 3.00E-04 1.17E-03 3.36E-03 1.48E-02
1.62E-02
ene: 2.09E-02 2.41E-02 3.19E-02 4.19E-02 4.56E-02 4.92E-02 5.46E-02
5.75E-02
ene: 6.87E-02 7.98E-02 9.02E-02 1.06E-01 1.18E-01 1.62E-01 1.86E-01
1.95E-01
ene: 2.31E-01 2.73E-01 2.80E-01 3.14E-01 3.28E-01 3.40E-01 3.83E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9720
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8332E-01 -2.3329E-01 -1.5914E-01 -1.4682E-01 -9.4897E-02 -8.3800E-02
-5.9150E-02 -4.5276E-02 -2.8697E-02 -1.4125E-02 -8.9515E-03 2.9969E-04
1.1687E-03 3.3638E-03 1.4776E-02 1.6212E-02 2.0935E-02 2.4137E-02
3.1901E-02 4.1897E-02 4.5568E-02 4.9247E-02 5.4629E-02 5.7512E-02
6.8685E-02 7.9839E-02 9.0224E-02 1.0613E-01 1.1785E-01 1.6160E-01
1.8617E-01 1.9499E-01 2.3132E-01 2.7284E-01 2.7979E-01 3.1358E-01
3.2808E-01 3.4007E-01 3.8287E-01 4.1912E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 7.15E-09 1.07E-08 1.64E-08 3.50E-08 3.79E-08 5.50E-08 7.52E-08
8.89E-08
res: 8.28E-08 1.03E-07 7.36E-08 9.34E-08 6.60E-08 6.76E-08 5.33E-08
6.87E-08
res: 5.49E-08 4.77E-08 5.40E-08 3.54E-08 3.45E-08 3.81E-08 2.78E-08
4.43E-08
res: 4.22E-08 6.36E-08 6.69E-08 6.51E-08 9.67E-08 8.69E-08 8.16E-08
1.03E-07
res: 7.72E-08 7.77E-08 6.75E-08 5.37E-08 4.45E-08 4.87E-08 3.79E-08
5.19E-07
ene: -2.73E-01 -2.33E-01 -1.75E-01 -1.55E-01 -9.98E-02 -8.57E-02 -5.21E-02
-4.25E-02
ene: -3.21E-02 -1.34E-02 -3.42E-03 -2.15E-03 3.55E-04 2.02E-03 1.45E-02
1.92E-02
ene: 2.39E-02 2.64E-02 3.06E-02 3.90E-02 4.61E-02 4.76E-02 5.45E-02
5.72E-02
ene: 6.73E-02 7.71E-02 9.65E-02 1.04E-01 1.33E-01 1.65E-01 1.86E-01
1.93E-01
ene: 2.44E-01 2.88E-01 2.99E-01 3.09E-01 3.34E-01 3.58E-01 3.74E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9732
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7262E-01 -2.3340E-01 -1.7529E-01 -1.5504E-01 -9.9773E-02 -8.5705E-02
-5.2063E-02 -4.2482E-02 -3.2136E-02 -1.3420E-02 -3.4236E-03 -2.1494E-03
3.5513E-04 2.0199E-03 1.4547E-02 1.9217E-02 2.3936E-02 2.6433E-02
3.0575E-02 3.8996E-02 4.6053E-02 4.7582E-02 5.4519E-02 5.7212E-02
6.7319E-02 7.7113E-02 9.6461E-02 1.0435E-01 1.3304E-01 1.6546E-01
1.8600E-01 1.9270E-01 2.4379E-01 2.8833E-01 2.9950E-01 3.0939E-01
3.3383E-01 3.5826E-01 3.7381E-01 3.9532E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 8.24E-09 1.01E-08 1.75E-08 2.45E-08 4.11E-08 4.98E-08 6.95E-08
7.49E-08
res: 1.05E-07 1.06E-07 8.24E-08 7.39E-08 6.28E-08 7.00E-08 5.41E-08
5.83E-08
res: 6.18E-08 7.22E-08 4.71E-08 3.80E-08 3.33E-08 3.35E-08 2.58E-08
3.33E-08
res: 5.06E-08 5.96E-08 6.32E-08 6.22E-08 9.07E-08 8.74E-08 8.03E-08
8.92E-08
res: 8.03E-08 8.54E-08 5.32E-08 5.13E-08 5.18E-08 5.82E-08 5.26E-08
2.14E-07
ene: -2.58E-01 -2.43E-01 -1.78E-01 -1.68E-01 -9.72E-02 -9.09E-02 -4.90E-02
-4.36E-02
ene: -2.84E-02 -1.99E-02 -2.90E-03 -2.22E-03 3.77E-03 6.40E-03 1.44E-02
2.16E-02
ene: 2.40E-02 2.54E-02 3.10E-02 3.54E-02 4.56E-02 4.59E-02 5.56E-02
5.71E-02
ene: 6.89E-02 7.28E-02 9.93E-02 1.02E-01 1.46E-01 1.55E-01 2.03E-01
2.14E-01
ene: 2.53E-01 2.66E-01 3.00E-01 3.20E-01 3.33E-01 3.51E-01 3.83E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9744
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5797E-01 -2.4254E-01 -1.7755E-01 -1.6768E-01 -9.7182E-02 -9.0875E-02
-4.9049E-02 -4.3636E-02 -2.8380E-02 -1.9862E-02 -2.9048E-03 -2.2154E-03
3.7727E-03 6.4006E-03 1.4448E-02 2.1578E-02 2.4009E-02 2.5364E-02
3.0968E-02 3.5397E-02 4.5616E-02 4.5903E-02 5.5634E-02 5.7073E-02
6.8890E-02 7.2838E-02 9.9334E-02 1.0157E-01 1.4611E-01 1.5473E-01
2.0330E-01 2.1399E-01 2.5301E-01 2.6580E-01 2.9999E-01 3.2007E-01
3.3309E-01 3.5134E-01 3.8330E-01 3.9796E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 9.15E-09 1.17E-08 2.19E-08 3.19E-08 6.39E-08 7.68E-08 8.15E-08
8.90E-08
res: 8.66E-08 8.68E-08 9.09E-08 8.43E-08 5.26E-08 7.56E-08 8.89E-08
8.46E-08
res: 8.29E-08 8.51E-08 7.07E-08 6.25E-08 3.57E-08 6.18E-08 2.76E-08
3.18E-08
res: 4.32E-08 4.42E-08 5.29E-08 6.93E-08 1.03E-07 1.16E-07 8.23E-08
8.46E-08
res: 7.21E-08 7.17E-08 7.07E-08 6.63E-08 6.19E-08 4.88E-08 5.57E-08
3.79E-08
ene: -2.46E-01 -1.98E-01 -1.94E-01 -1.57E-01 -9.27E-02 -8.88E-02 -5.73E-02
-3.56E-02
ene: -3.05E-02 -2.24E-02 -6.65E-03 -1.83E-03 7.86E-03 1.03E-02 1.58E-02
1.78E-02
ene: 2.01E-02 2.73E-02 3.81E-02 4.27E-02 4.54E-02 4.77E-02 5.63E-02
5.93E-02
ene: 6.34E-02 6.70E-02 7.14E-02 7.58E-02 1.21E-01 1.32E-01 1.81E-01
1.97E-01
ene: 2.09E-01 2.15E-01 2.80E-01 3.07E-01 3.23E-01 3.30E-01 3.58E-01
3.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9756
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4637E-01 -1.9848E-01 -1.9378E-01 -1.5683E-01 -9.2738E-02 -8.8844E-02
-5.7284E-02 -3.5553E-02 -3.0501E-02 -2.2367E-02 -6.6494E-03 -1.8337E-03
7.8555E-03 1.0260E-02 1.5848E-02 1.7848E-02 2.0111E-02 2.7312E-02
3.8131E-02 4.2677E-02 4.5411E-02 4.7740E-02 5.6308E-02 5.9289E-02
6.3409E-02 6.6961E-02 7.1447E-02 7.5823E-02 1.2130E-01 1.3247E-01
1.8120E-01 1.9713E-01 2.0870E-01 2.1540E-01 2.7953E-01 3.0693E-01
3.2328E-01 3.3043E-01 3.5777E-01 3.6938E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 9.47E-09 1.50E-08 2.12E-08 3.21E-08 4.67E-08 6.71E-08 7.05E-08
7.52E-08
res: 8.97E-08 8.73E-08 9.11E-08 7.36E-08 8.81E-08 6.46E-08 6.65E-08
8.62E-08
res: 6.27E-08 7.75E-08 6.35E-08 6.42E-08 3.37E-08 5.22E-08 2.63E-08
3.88E-08
res: 4.75E-08 4.29E-08 4.66E-08 6.76E-08 1.02E-07 1.11E-07 8.42E-08
8.24E-08
res: 7.94E-08 7.15E-08 6.62E-08 6.92E-08 5.51E-08 5.98E-08 5.44E-08
1.44E-06
ene: -2.41E-01 -1.97E-01 -1.90E-01 -1.59E-01 -1.04E-01 -9.40E-02 -5.76E-02
-4.70E-02
ene: -3.10E-02 -1.65E-02 -7.07E-03 1.11E-03 3.72E-03 4.71E-03 1.69E-02
1.94E-02
ene: 2.03E-02 2.79E-02 3.57E-02 4.25E-02 4.67E-02 4.97E-02 5.65E-02
5.73E-02
ene: 6.34E-02 6.46E-02 6.98E-02 7.25E-02 1.32E-01 1.54E-01 1.89E-01
2.11E-01
ene: 2.18E-01 2.27E-01 2.63E-01 2.88E-01 3.26E-01 3.53E-01 3.67E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9768
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4135E-01 -1.9728E-01 -1.9013E-01 -1.5916E-01 -1.0414E-01 -9.3986E-02
-5.7640E-02 -4.7031E-02 -3.0954E-02 -1.6468E-02 -7.0658E-03 1.1118E-03
3.7226E-03 4.7080E-03 1.6945E-02 1.9437E-02 2.0263E-02 2.7915E-02
3.5665E-02 4.2503E-02 4.6667E-02 4.9656E-02 5.6521E-02 5.7265E-02
6.3433E-02 6.4562E-02 6.9818E-02 7.2460E-02 1.3240E-01 1.5368E-01
1.8869E-01 2.1086E-01 2.1792E-01 2.2742E-01 2.6316E-01 2.8772E-01
3.2616E-01 3.5309E-01 3.6744E-01 3.9624E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 1.06E-08 1.81E-08 2.06E-08 2.99E-08 3.45E-08 5.25E-08 4.40E-08
6.56E-08
res: 1.03E-07 8.41E-08 9.40E-08 8.58E-08 6.98E-08 7.14E-08 6.48E-08
6.14E-08
res: 6.75E-08 6.33E-08 6.25E-08 5.79E-08 3.27E-08 3.66E-08 2.75E-08
3.64E-08
res: 4.08E-08 3.69E-08 4.36E-08 6.14E-08 1.01E-07 9.79E-08 8.30E-08
8.62E-08
res: 8.31E-08 7.08E-08 6.40E-08 6.13E-08 5.70E-08 4.92E-08 1.17E-07
2.57E-07
ene: -2.32E-01 -1.98E-01 -1.84E-01 -1.64E-01 -1.13E-01 -9.93E-02 -7.24E-02
-6.04E-02
ene: -2.29E-02 -9.47E-03 -6.01E-03 -1.12E-03 5.20E-04 2.94E-03 1.42E-02
1.82E-02
ene: 2.37E-02 2.77E-02 3.36E-02 3.93E-02 4.82E-02 5.21E-02 5.39E-02
5.79E-02
ene: 6.17E-02 6.32E-02 6.94E-02 7.19E-02 1.49E-01 1.75E-01 2.02E-01
2.13E-01
ene: 2.28E-01 2.56E-01 2.66E-01 2.86E-01 3.42E-01 3.45E-01 3.83E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9780
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3181E-01 -1.9814E-01 -1.8383E-01 -1.6420E-01 -1.1276E-01 -9.9267E-02
-7.2353E-02 -6.0401E-02 -2.2928E-02 -9.4709E-03 -6.0135E-03 -1.1191E-03
5.1970E-04 2.9433E-03 1.4232E-02 1.8184E-02 2.3705E-02 2.7665E-02
3.3562E-02 3.9343E-02 4.8241E-02 5.2088E-02 5.3869E-02 5.7919E-02
6.1665E-02 6.3240E-02 6.9369E-02 7.1927E-02 1.4902E-01 1.7549E-01
2.0155E-01 2.1308E-01 2.2804E-01 2.5632E-01 2.6646E-01 2.8576E-01
3.4158E-01 3.4505E-01 3.8305E-01 3.8473E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 1.34E-08 1.65E-08 2.27E-08 2.73E-08 2.92E-08 3.54E-08 4.41E-08
5.37E-08
res: 1.06E-07 9.72E-08 8.96E-08 7.69E-08 6.75E-08 7.47E-08 6.51E-08
6.47E-08
res: 6.57E-08 5.89E-08 6.01E-08 5.12E-08 3.13E-08 3.05E-08 3.47E-08
4.19E-08
res: 2.92E-08 3.45E-08 4.65E-08 5.23E-08 9.67E-08 9.22E-08 8.75E-08
8.17E-08
res: 7.91E-08 7.09E-08 7.09E-08 6.71E-08 4.86E-08 4.68E-08 1.08E-07
5.39E-07
ene: -2.19E-01 -2.06E-01 -1.76E-01 -1.70E-01 -1.13E-01 -1.05E-01 -8.03E-02
-7.34E-02
ene: -1.51E-02 -1.00E-02 -4.24E-03 -2.83E-03 2.73E-03 6.16E-03 9.16E-03
1.33E-02
ene: 2.72E-02 2.86E-02 3.21E-02 3.47E-02 4.99E-02 5.14E-02 5.54E-02
5.80E-02
ene: 6.07E-02 6.20E-02 7.03E-02 7.15E-02 1.65E-01 1.81E-01 1.97E-01
2.18E-01
ene: 2.48E-01 2.70E-01 2.93E-01 3.10E-01 3.30E-01 3.51E-01 3.68E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9792
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1907E-01 -2.0607E-01 -1.7644E-01 -1.6980E-01 -1.1311E-01 -1.0548E-01
-8.0260E-02 -7.3428E-02 -1.5136E-02 -1.0042E-02 -4.2419E-03 -2.8305E-03
2.7285E-03 6.1611E-03 9.1609E-03 1.3311E-02 2.7206E-02 2.8561E-02
3.2068E-02 3.4695E-02 4.9899E-02 5.1427E-02 5.5411E-02 5.7996E-02
6.0732E-02 6.2030E-02 7.0321E-02 7.1472E-02 1.6483E-01 1.8127E-01
1.9749E-01 2.1774E-01 2.4753E-01 2.7010E-01 2.9272E-01 3.1017E-01
3.2953E-01 3.5122E-01 3.6820E-01 3.7294E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 3.61E-09 3.99E-09 2.81E-08 4.01E-08 5.11E-08 5.41E-08 8.66E-08
8.58E-08
res: 5.82E-08 5.18E-08 6.17E-08 4.84E-08 6.25E-08 2.64E-08 3.88E-08
5.34E-08
res: 5.92E-08 4.51E-08 4.41E-08 4.35E-08 4.80E-08 3.96E-08 1.44E-08
4.74E-08
res: 8.37E-08 8.71E-08 8.56E-08 1.18E-07 6.77E-08 6.74E-08 9.55E-08
8.38E-08
res: 4.42E-08 4.05E-08 3.84E-08 4.66E-08 5.56E-08 4.90E-08 4.21E-08
4.16E-08
ene: -3.18E-01 -2.98E-01 -1.50E-01 -1.41E-01 -1.05E-01 -9.08E-02 -3.44E-02
-2.82E-02
ene: -1.09E-02 -7.98E-03 -6.87E-03 -2.69E-03 8.94E-03 1.40E-02 1.43E-02
1.67E-02
ene: 1.98E-02 2.16E-02 3.49E-02 3.72E-02 4.70E-02 5.32E-02 5.56E-02
5.92E-02
ene: 7.43E-02 7.95E-02 1.08E-01 1.32E-01 1.47E-01 1.70E-01 2.44E-01
2.62E-01
ene: 2.90E-01 2.99E-01 3.13E-01 3.32E-01 3.44E-01 3.55E-01 3.71E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9804
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1813E-01 -2.9839E-01 -1.5006E-01 -1.4075E-01 -1.0549E-01 -9.0793E-02
-3.4365E-02 -2.8214E-02 -1.0885E-02 -7.9831E-03 -6.8668E-03 -2.6944E-03
8.9351E-03 1.3986E-02 1.4342E-02 1.6707E-02 1.9820E-02 2.1569E-02
3.4925E-02 3.7183E-02 4.7006E-02 5.3236E-02 5.5635E-02 5.9157E-02
7.4252E-02 7.9473E-02 1.0810E-01 1.3209E-01 1.4680E-01 1.7023E-01
2.4437E-01 2.6197E-01 2.8957E-01 2.9864E-01 3.1287E-01 3.3209E-01
3.4408E-01 3.5544E-01 3.7116E-01 3.8281E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 3.75E-09 4.28E-09 1.51E-08 2.36E-08 7.29E-08 8.08E-08 1.00E-07
1.01E-07
res: 5.93E-08 6.14E-08 5.17E-08 5.14E-08 4.36E-08 3.33E-08 5.10E-08
3.82E-08
res: 4.71E-08 3.77E-08 4.64E-08 4.44E-08 4.21E-08 1.95E-08 2.67E-08
5.39E-08
res: 9.40E-08 8.59E-08 8.45E-08 1.14E-07 6.77E-08 6.79E-08 1.02E-07
8.86E-08
res: 4.30E-08 4.46E-08 4.58E-08 4.42E-08 8.75E-08 1.04E-07 1.55E-07
8.63E-06
ene: -3.13E-01 -2.94E-01 -1.81E-01 -1.67E-01 -7.85E-02 -6.74E-02 -3.48E-02
-3.15E-02
ene: -1.21E-02 -8.70E-03 -3.10E-03 -1.67E-03 7.42E-03 1.15E-02 1.60E-02
1.92E-02
ene: 2.22E-02 2.44E-02 3.45E-02 3.68E-02 4.78E-02 5.25E-02 5.47E-02
5.97E-02
ene: 7.88E-02 8.68E-02 1.12E-01 1.30E-01 1.54E-01 1.76E-01 2.34E-01
2.53E-01
ene: 2.74E-01 2.87E-01 3.07E-01 3.17E-01 3.50E-01 3.72E-01 3.82E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9816
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1253E-01 -2.9364E-01 -1.8116E-01 -1.6724E-01 -7.8456E-02 -6.7394E-02
-3.4764E-02 -3.1493E-02 -1.2070E-02 -8.6986E-03 -3.1033E-03 -1.6679E-03
7.4164E-03 1.1521E-02 1.6042E-02 1.9206E-02 2.2200E-02 2.4384E-02
3.4461E-02 3.6788E-02 4.7776E-02 5.2532E-02 5.4724E-02 5.9652E-02
7.8767E-02 8.6811E-02 1.1155E-01 1.3022E-01 1.5435E-01 1.7639E-01
2.3365E-01 2.5279E-01 2.7390E-01 2.8656E-01 3.0711E-01 3.1688E-01
3.5037E-01 3.7176E-01 3.8188E-01 4.0141E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.3939E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1229E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 13 -185.98913034671 -4.231E-05 1.376E-04 4.140E-02 8.939E-04
1.091E-02
scprqt: <Vxc>= -4.6908102E-01 hartree
findmin : lambda_predict 7.8425E-01 etotal_predict -1.8598913036E+02
scfcge: actual 13-3-1 7.7944E-01 -1.859891303467E+02 2.9156E-02
scfcge: predict 7.8425E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 13-4-0 0.0000E+00 -1.859891303467E+02 2.9156E-02

ITER STEP NUMBER 14
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 2.69E-09 3.59E-09 3.62E-09 1.56E-09 1.17E-08 1.46E-08 8.61E-09
1.15E-08
res: 1.41E-08 1.33E-08 1.51E-08 1.07E-08 1.56E-08 5.55E-09 1.31E-08
3.88E-09
res: 2.13E-08 7.84E-09 6.03E-09 9.37E-09 9.51E-09 4.26E-09 5.98E-09
8.84E-10
res: 1.62E-08 1.64E-08 6.64E-09 1.90E-08 1.41E-08 2.71E-08 1.78E-08
5.86E-09
res: 9.53E-09 1.78E-08 1.46E-08 1.85E-08 1.31E-08 1.17E-08 2.20E-08
5.04E-06
ene: -3.50E-01 -2.36E-01 -1.71E-01 -1.53E-01 -9.95E-02 -8.70E-02 -3.32E-02
-1.91E-02
ene: -1.73E-02 -1.65E-02 -1.11E-02 -3.02E-03 -1.00E-03 5.15E-03 1.56E-02
2.28E-02
ene: 2.42E-02 3.02E-02 3.87E-02 4.19E-02 4.50E-02 4.86E-02 5.34E-02
5.93E-02
ene: 6.80E-02 8.72E-02 8.97E-02 9.59E-02 1.55E-01 1.83E-01 2.20E-01
2.68E-01
ene: 2.94E-01 3.13E-01 3.18E-01 3.20E-01 3.74E-01 3.83E-01 3.94E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9996
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4958E-01 -2.3569E-01 -1.7057E-01 -1.5310E-01 -9.9539E-02 -8.7047E-02
-3.3180E-02 -1.9117E-02 -1.7300E-02 -1.6498E-02 -1.1129E-02 -3.0171E-03
-1.0042E-03 5.1496E-03 1.5646E-02 2.2787E-02 2.4232E-02 3.0200E-02
3.8730E-02 4.1941E-02 4.4982E-02 4.8604E-02 5.3370E-02 5.9260E-02
6.7984E-02 8.7222E-02 8.9743E-02 9.5920E-02 1.5496E-01 1.8286E-01
2.1955E-01 2.6783E-01 2.9398E-01 3.1300E-01 3.1762E-01 3.1980E-01
3.7363E-01 3.8302E-01 3.9378E-01 4.0791E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 2.74E-09 3.22E-09 2.03E-09 5.07E-09 1.65E-08 9.82E-09 7.88E-09
1.31E-08
res: 1.13E-08 1.09E-08 1.44E-08 1.17E-08 1.36E-08 1.48E-08 1.50E-08
1.06E-08
res: 1.54E-08 9.28E-09 6.95E-09 9.78E-09 8.95E-09 7.53E-09 5.49E-09
3.90E-09
res: 1.37E-08 1.49E-08 1.71E-08 6.92E-09 2.04E-08 2.54E-08 1.83E-08
6.57E-09
res: 1.13E-08 1.86E-08 1.58E-08 1.47E-08 1.07E-08 7.93E-09 5.06E-08
2.64E-07
ene: -3.43E-01 -2.46E-01 -1.77E-01 -1.57E-01 -1.01E-01 -6.70E-02 -4.95E-02
-2.04E-02
ene: -1.87E-02 -8.31E-03 -5.26E-03 -1.74E-03 -2.61E-04 5.59E-03 1.56E-02
2.33E-02
ene: 2.51E-02 2.95E-02 3.45E-02 4.16E-02 4.38E-02 4.69E-02 5.42E-02
5.70E-02
ene: 6.62E-02 8.04E-02 9.95E-02 1.03E-01 1.78E-01 2.02E-01 2.12E-01
2.71E-01
ene: 2.90E-01 3.03E-01 3.12E-01 3.19E-01 3.50E-01 3.75E-01 3.98E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10008
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4327E-01 -2.4572E-01 -1.7728E-01 -1.5711E-01 -1.0065E-01 -6.7028E-02
-4.9478E-02 -2.0402E-02 -1.8673E-02 -8.3079E-03 -5.2609E-03 -1.7423E-03
-2.6058E-04 5.5859E-03 1.5635E-02 2.3279E-02 2.5097E-02 2.9530E-02
3.4540E-02 4.1573E-02 4.3849E-02 4.6904E-02 5.4162E-02 5.7039E-02
6.6153E-02 8.0410E-02 9.9516E-02 1.0253E-01 1.7788E-01 2.0196E-01
2.1175E-01 2.7072E-01 2.9023E-01 3.0340E-01 3.1193E-01 3.1889E-01
3.5005E-01 3.7522E-01 3.9786E-01 4.0851E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 2.65E-09 2.62E-09 3.23E-09 7.11E-09 1.02E-08 8.60E-09 1.49E-08
1.10E-08
res: 1.20E-08 9.76E-09 1.51E-08 1.30E-08 8.86E-09 2.01E-08 1.68E-08
1.48E-08
res: 1.06E-08 1.04E-08 1.04E-08 8.32E-09 1.01E-08 1.14E-08 4.94E-09
5.95E-09
res: 1.01E-08 9.79E-09 2.16E-08 6.86E-09 1.23E-08 2.73E-08 1.77E-08
1.55E-08
res: 1.19E-08 1.64E-08 1.64E-08 1.49E-08 1.62E-08 1.17E-08 3.08E-08
1.76E-08
ene: -3.31E-01 -2.66E-01 -1.78E-01 -1.57E-01 -1.09E-01 -7.30E-02 -3.58E-02
-1.90E-02
ene: -1.73E-02 -6.51E-03 -2.80E-03 -1.27E-03 1.53E-03 9.81E-03 1.63E-02
2.15E-02
ene: 2.69E-02 2.81E-02 3.13E-02 3.96E-02 4.19E-02 4.60E-02 5.48E-02
5.55E-02
ene: 6.40E-02 7.11E-02 1.17E-01 1.22E-01 1.91E-01 2.02E-01 2.37E-01
2.74E-01
ene: 2.77E-01 2.98E-01 3.03E-01 3.19E-01 3.29E-01 3.65E-01 3.90E-01
3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10020
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3088E-01 -2.6632E-01 -1.7827E-01 -1.5652E-01 -1.0881E-01 -7.3050E-02
-3.5847E-02 -1.9040E-02 -1.7342E-02 -6.5065E-03 -2.8029E-03 -1.2706E-03
1.5332E-03 9.8063E-03 1.6345E-02 2.1479E-02 2.6925E-02 2.8100E-02
3.1269E-02 3.9579E-02 4.1938E-02 4.6037E-02 5.4845E-02 5.5475E-02
6.4012E-02 7.1081E-02 1.1734E-01 1.2192E-01 1.9109E-01 2.0249E-01
2.3681E-01 2.7404E-01 2.7684E-01 2.9766E-01 3.0287E-01 3.1889E-01
3.2866E-01 3.6473E-01 3.8987E-01 3.9449E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 2.39E-09 2.37E-09 5.18E-09 7.05E-09 7.00E-09 7.05E-09 1.45E-08
1.20E-08
res: 1.32E-08 1.02E-08 1.70E-08 1.56E-08 7.65E-09 1.69E-08 1.83E-08
1.29E-08
res: 1.47E-08 1.41E-08 7.74E-09 6.84E-09 1.18E-08 1.28E-08 5.03E-09
5.69E-09
res: 8.46E-09 7.37E-09 7.73E-09 2.47E-08 9.10E-09 2.52E-08 1.92E-08
1.80E-08
res: 1.51E-08 1.44E-08 1.80E-08 1.77E-08 1.86E-08 1.69E-08 1.68E-08
3.52E-08
ene: -3.13E-01 -2.91E-01 -1.71E-01 -1.62E-01 -1.06E-01 -9.26E-02 -1.89E-02
-1.59E-02
ene: -1.47E-02 -1.22E-02 -1.93E-03 1.67E-05 7.54E-03 1.06E-02 1.62E-02
1.76E-02
ene: 2.70E-02 2.80E-02 3.31E-02 3.64E-02 4.17E-02 4.33E-02 5.58E-02
5.63E-02
ene: 6.28E-02 6.49E-02 1.45E-01 1.49E-01 1.69E-01 1.88E-01 2.64E-01
2.75E-01
ene: 2.85E-01 2.94E-01 2.97E-01 3.14E-01 3.38E-01 3.57E-01 3.66E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10032
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1296E-01 -2.9061E-01 -1.7109E-01 -1.6151E-01 -1.0647E-01 -9.2581E-02
-1.8887E-02 -1.5852E-02 -1.4734E-02 -1.2228E-02 -1.9289E-03 1.6663E-05
7.5382E-03 1.0587E-02 1.6202E-02 1.7589E-02 2.6992E-02 2.8026E-02
3.3146E-02 3.6369E-02 4.1691E-02 4.3345E-02 5.5810E-02 5.6285E-02
6.2752E-02 6.4858E-02 1.4476E-01 1.4892E-01 1.6902E-01 1.8792E-01
2.6405E-01 2.7514E-01 2.8540E-01 2.9357E-01 2.9707E-01 3.1367E-01
3.3761E-01 3.5713E-01 3.6587E-01 3.7863E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 2.82E-09 4.37E-09 4.66E-09 3.08E-09 1.60E-08 1.12E-08 1.31E-08
1.34E-08
res: 1.25E-08 1.21E-08 2.37E-08 1.10E-08 8.48E-09 1.30E-08 1.74E-08
2.20E-08
res: 8.75E-09 9.88E-09 8.95E-09 9.25E-09 1.18E-08 4.09E-09 2.36E-09
7.06E-09
res: 1.01E-08 1.62E-08 1.69E-08 2.02E-08 1.10E-08 2.92E-08 2.61E-08
1.19E-08
res: 1.22E-08 7.33E-09 1.65E-08 1.36E-08 1.35E-08 1.17E-08 8.03E-09
8.38E-08
ene: -3.34E-01 -2.23E-01 -1.59E-01 -1.46E-01 -9.50E-02 -7.97E-02 -4.79E-02
-3.91E-02
ene: -2.77E-02 -1.54E-02 -8.99E-03 -3.62E-03 6.14E-03 7.76E-03 1.20E-02
1.87E-02
ene: 2.15E-02 2.75E-02 3.37E-02 3.70E-02 4.12E-02 4.79E-02 5.62E-02
5.97E-02
ene: 7.14E-02 8.29E-02 8.94E-02 1.01E-01 1.54E-01 1.63E-01 1.91E-01
2.09E-01
ene: 2.44E-01 2.94E-01 3.11E-01 3.38E-01 3.52E-01 3.86E-01 3.95E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10044
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3411E-01 -2.2343E-01 -1.5896E-01 -1.4618E-01 -9.5045E-02 -7.9688E-02
-4.7915E-02 -3.9054E-02 -2.7736E-02 -1.5367E-02 -8.9894E-03 -3.6195E-03
6.1394E-03 7.7610E-03 1.1958E-02 1.8674E-02 2.1457E-02 2.7531E-02
3.3725E-02 3.7000E-02 4.1233E-02 4.7876E-02 5.6236E-02 5.9714E-02
7.1399E-02 8.2897E-02 8.9411E-02 1.0056E-01 1.5358E-01 1.6347E-01
1.9144E-01 2.0913E-01 2.4397E-01 2.9425E-01 3.1057E-01 3.3787E-01
3.5154E-01 3.8638E-01 3.9489E-01 4.2133E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 2.89E-09 3.44E-09 2.69E-09 6.61E-09 1.61E-08 1.32E-08 1.07E-08
1.27E-08
res: 1.29E-08 1.10E-08 1.74E-08 1.15E-08 1.73E-08 1.32E-08 1.86E-08
1.92E-08
res: 1.05E-08 1.08E-08 8.95E-09 8.89E-09 7.19E-09 1.00E-08 3.22E-09
8.84E-09
res: 1.36E-08 1.53E-08 1.65E-08 1.71E-08 1.66E-08 2.22E-08 1.91E-08
2.07E-08
res: 1.21E-08 1.72E-08 7.60E-09 1.37E-08 1.76E-08 1.04E-08 4.24E-08
2.53E-06
ene: -3.28E-01 -2.33E-01 -1.66E-01 -1.49E-01 -9.42E-02 -6.22E-02 -5.55E-02
-4.67E-02
ene: -1.86E-02 -1.31E-02 -8.16E-03 -2.19E-03 6.25E-03 7.02E-03 8.72E-03
1.84E-02
ene: 2.16E-02 2.59E-02 3.27E-02 3.88E-02 4.25E-02 4.49E-02 5.35E-02
6.05E-02
ene: 7.71E-02 7.90E-02 8.37E-02 1.03E-01 1.50E-01 1.86E-01 2.02E-01
2.21E-01
ene: 2.36E-01 2.85E-01 3.26E-01 3.33E-01 3.49E-01 3.85E-01 3.92E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10056
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2793E-01 -2.3316E-01 -1.6602E-01 -1.4864E-01 -9.4232E-02 -6.2168E-02
-5.5544E-02 -4.6721E-02 -1.8644E-02 -1.3060E-02 -8.1582E-03 -2.1920E-03
6.2464E-03 7.0156E-03 8.7172E-03 1.8424E-02 2.1620E-02 2.5883E-02
3.2699E-02 3.8828E-02 4.2530E-02 4.4940E-02 5.3531E-02 6.0472E-02
7.7117E-02 7.8990E-02 8.3727E-02 1.0289E-01 1.4988E-01 1.8591E-01
2.0222E-01 2.2095E-01 2.3613E-01 2.8523E-01 3.2590E-01 3.3284E-01
3.4902E-01 3.8515E-01 3.9217E-01 4.2057E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 2.80E-09 2.90E-09 3.98E-09 8.41E-09 1.19E-08 1.10E-08 1.13E-08
1.56E-08
res: 1.33E-08 1.51E-08 1.08E-08 1.36E-08 1.31E-08 1.40E-08 2.21E-08
1.50E-08
res: 1.17E-08 1.20E-08 8.81E-09 6.73E-09 1.02E-08 1.07E-08 7.90E-09
1.10E-08
res: 9.49E-09 1.36E-08 9.48E-09 2.13E-08 1.44E-08 1.45E-08 2.46E-08
1.36E-08
res: 1.67E-08 1.86E-08 9.25E-09 1.47E-08 1.31E-08 2.07E-08 4.82E-08
4.52E-08
ene: -3.16E-01 -2.53E-01 -1.67E-01 -1.49E-01 -9.78E-02 -7.08E-02 -4.65E-02
-3.86E-02
ene: -1.85E-02 -1.25E-02 -4.06E-03 -1.84E-04 1.03E-03 5.13E-03 1.32E-02
1.76E-02
ene: 2.13E-02 2.35E-02 3.21E-02 3.72E-02 4.08E-02 4.66E-02 5.15E-02
6.07E-02
ene: 7.12E-02 7.61E-02 9.08E-02 1.24E-01 1.36E-01 2.10E-01 2.12E-01
2.37E-01
ene: 2.43E-01 2.70E-01 3.08E-01 3.30E-01 3.71E-01 3.74E-01 3.94E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10068
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1580E-01 -2.5301E-01 -1.6740E-01 -1.4864E-01 -9.7832E-02 -7.0825E-02
-4.6522E-02 -3.8588E-02 -1.8548E-02 -1.2453E-02 -4.0639E-03 -1.8414E-04
1.0338E-03 5.1342E-03 1.3169E-02 1.7627E-02 2.1342E-02 2.3533E-02
3.2067E-02 3.7194E-02 4.0764E-02 4.6624E-02 5.1516E-02 6.0709E-02
7.1245E-02 7.6094E-02 9.0827E-02 1.2355E-01 1.3590E-01 2.1046E-01
2.1187E-01 2.3704E-01 2.4308E-01 2.7039E-01 3.0772E-01 3.2957E-01
3.7125E-01 3.7450E-01 3.9418E-01 3.9692E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 2.53E-09 2.52E-09 5.96E-09 8.07E-09 8.87E-09 9.17E-09 1.12E-08
1.36E-08
res: 1.59E-08 1.46E-08 1.42E-08 1.38E-08 1.32E-08 1.23E-08 1.88E-08
1.60E-08
res: 1.12E-08 1.20E-08 8.98E-09 8.37E-09 1.10E-08 1.03E-08 7.97E-09
9.93E-09
res: 9.49E-09 1.09E-08 1.07E-08 1.26E-08 2.30E-08 2.29E-08 1.32E-08
1.28E-08
res: 1.72E-08 1.69E-08 1.12E-08 1.30E-08 1.56E-08 2.26E-08 1.12E-07
8.91E-08
ene: -2.98E-01 -2.77E-01 -1.61E-01 -1.53E-01 -9.55E-02 -8.51E-02 -3.81E-02
-2.94E-02
ene: -2.30E-02 -1.79E-02 -2.29E-03 7.61E-04 4.30E-03 5.69E-03 1.48E-02
1.76E-02
ene: 2.06E-02 2.12E-02 3.22E-02 3.35E-02 4.21E-02 4.37E-02 5.51E-02
5.87E-02
ene: 6.98E-02 7.22E-02 1.04E-01 1.20E-01 1.58E-01 1.97E-01 2.22E-01
2.34E-01
ene: 2.58E-01 2.72E-01 3.10E-01 3.31E-01 3.47E-01 3.66E-01 4.04E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10080
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9829E-01 -2.7653E-01 -1.6128E-01 -1.5314E-01 -9.5486E-02 -8.5069E-02
-3.8053E-02 -2.9361E-02 -2.2983E-02 -1.7881E-02 -2.2876E-03 7.6141E-04
4.3046E-03 5.6902E-03 1.4840E-02 1.7641E-02 2.0602E-02 2.1225E-02
3.2192E-02 3.3506E-02 4.2062E-02 4.3695E-02 5.5093E-02 5.8679E-02
6.9765E-02 7.2249E-02 1.0450E-01 1.1990E-01 1.5782E-01 1.9650E-01
2.2194E-01 2.3427E-01 2.5778E-01 2.7183E-01 3.1011E-01 3.3139E-01
3.4661E-01 3.6570E-01 4.0360E-01 4.0806E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 2.98E-09 5.69E-09 7.03E-09 5.68E-09 6.06E-09 1.38E-08 1.55E-08
2.11E-08
res: 9.97E-09 1.65E-08 1.44E-08 1.40E-08 9.76E-09 1.93E-08 1.35E-08
2.02E-08
res: 2.05E-08 1.19E-08 8.57E-09 1.40E-08 9.02E-09 6.84E-09 3.89E-09
8.35E-09
res: 9.64E-09 1.09E-08 1.95E-08 2.07E-08 1.39E-08 2.16E-08 1.96E-08
2.32E-08
res: 1.92E-08 1.20E-08 1.85E-08 1.67E-08 1.22E-08 9.07E-09 1.33E-08
2.03E-06
ene: -3.04E-01 -2.00E-01 -1.57E-01 -1.38E-01 -1.04E-01 -7.35E-02 -5.98E-02
-5.68E-02
ene: -3.39E-02 -1.95E-02 -5.60E-03 -2.55E-03 5.09E-03 8.31E-03 1.53E-02
1.78E-02
ene: 1.96E-02 2.20E-02 3.15E-02 3.92E-02 4.60E-02 4.99E-02 5.27E-02
6.00E-02
ene: 6.51E-02 8.31E-02 9.31E-02 1.02E-01 1.25E-01 1.38E-01 1.75E-01
2.02E-01
ene: 2.10E-01 2.40E-01 2.64E-01 2.97E-01 3.09E-01 3.57E-01 3.93E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10092
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0383E-01 -1.9994E-01 -1.5688E-01 -1.3787E-01 -1.0407E-01 -7.3490E-02
-5.9818E-02 -5.6774E-02 -3.3856E-02 -1.9538E-02 -5.5963E-03 -2.5487E-03
5.0885E-03 8.3067E-03 1.5306E-02 1.7832E-02 1.9579E-02 2.2029E-02
3.1543E-02 3.9225E-02 4.6005E-02 4.9896E-02 5.2740E-02 6.0001E-02
6.5141E-02 8.3055E-02 9.3066E-02 1.0226E-01 1.2492E-01 1.3764E-01
1.7497E-01 2.0165E-01 2.0975E-01 2.4035E-01 2.6427E-01 2.9670E-01
3.0926E-01 3.5737E-01 3.9314E-01 4.6303E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 3.10E-09 4.82E-09 6.69E-09 6.19E-09 5.48E-09 1.42E-08 1.87E-08
1.59E-08
res: 1.36E-08 1.78E-08 1.15E-08 1.19E-08 1.15E-08 1.90E-08 1.82E-08
1.52E-08
res: 1.65E-08 1.59E-08 7.21E-09 1.29E-08 8.56E-09 1.09E-08 5.65E-09
1.09E-08
res: 1.14E-08 1.47E-08 1.51E-08 1.79E-08 1.25E-08 2.18E-08 1.90E-08
2.21E-08
res: 1.92E-08 2.02E-08 1.29E-08 9.41E-09 1.81E-08 1.03E-08 1.32E-08
9.93E-09
ene: -2.98E-01 -2.09E-01 -1.56E-01 -1.45E-01 -9.66E-02 -7.19E-02 -6.67E-02
-5.89E-02
ene: -2.11E-02 -1.71E-02 -6.46E-03 -1.45E-03 2.64E-03 7.37E-03 9.46E-03
1.48E-02
ene: 1.93E-02 2.08E-02 3.30E-02 4.02E-02 4.46E-02 4.80E-02 5.14E-02
6.08E-02
ene: 6.83E-02 7.87E-02 8.41E-02 1.08E-01 1.15E-01 1.55E-01 1.72E-01
2.15E-01
ene: 2.24E-01 2.45E-01 2.69E-01 2.83E-01 3.35E-01 3.93E-01 4.01E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10104
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9791E-01 -2.0909E-01 -1.5594E-01 -1.4529E-01 -9.6575E-02 -7.1890E-02
-6.6735E-02 -5.8920E-02 -2.1112E-02 -1.7099E-02 -6.4620E-03 -1.4464E-03
2.6379E-03 7.3659E-03 9.4626E-03 1.4787E-02 1.9308E-02 2.0774E-02
3.2984E-02 4.0212E-02 4.4587E-02 4.8013E-02 5.1355E-02 6.0834E-02
6.8306E-02 7.8667E-02 8.4069E-02 1.0824E-01 1.1508E-01 1.5488E-01
1.7188E-01 2.1549E-01 2.2402E-01 2.4494E-01 2.6935E-01 2.8336E-01
3.3533E-01 3.9295E-01 4.0118E-01 4.1255E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 3.08E-09 3.72E-09 6.51E-09 8.06E-09 7.36E-09 1.61E-08 1.04E-08
1.59E-08
res: 1.70E-08 1.42E-08 1.31E-08 1.51E-08 1.31E-08 1.36E-08 1.56E-08
1.44E-08
res: 1.15E-08 1.82E-08 6.45E-09 9.73E-09 1.26E-08 1.24E-08 1.12E-08
1.27E-08
res: 1.09E-08 1.13E-08 1.30E-08 1.11E-08 2.14E-08 1.93E-08 1.87E-08
2.18E-08
res: 1.64E-08 2.18E-08 1.21E-08 1.17E-08 1.22E-08 1.56E-08 4.68E-08
5.59E-08
ene: -2.86E-01 -2.27E-01 -1.54E-01 -1.47E-01 -8.82E-02 -7.79E-02 -7.50E-02
-4.75E-02
ene: -2.12E-02 -1.46E-02 -6.18E-03 -3.38E-03 -1.29E-03 4.05E-03 8.75E-03
1.17E-02
ene: 1.75E-02 2.08E-02 3.25E-02 3.58E-02 4.57E-02 4.78E-02 5.11E-02
6.00E-02
ene: 7.07E-02 7.59E-02 8.23E-02 1.02E-01 1.32E-01 1.63E-01 1.77E-01
2.08E-01
ene: 2.32E-01 2.57E-01 2.85E-01 3.21E-01 3.49E-01 3.74E-01 4.13E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10116
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8633E-01 -2.2738E-01 -1.5409E-01 -1.4745E-01 -8.8208E-02 -7.7899E-02
-7.5024E-02 -4.7532E-02 -2.1225E-02 -1.4626E-02 -6.1785E-03 -3.3798E-03
-1.2871E-03 4.0489E-03 8.7490E-03 1.1655E-02 1.7531E-02 2.0791E-02
3.2482E-02 3.5781E-02 4.5744E-02 4.7829E-02 5.1121E-02 5.9971E-02
7.0681E-02 7.5897E-02 8.2345E-02 1.0244E-01 1.3199E-01 1.6314E-01
1.7694E-01 2.0751E-01 2.3168E-01 2.5661E-01 2.8480E-01 3.2067E-01
3.4889E-01 3.7449E-01 4.1294E-01 4.1521E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 3.00E-09 3.37E-09 7.65E-09 8.51E-09 9.53E-09 1.22E-08 8.86E-09
1.30E-08
res: 1.46E-08 1.54E-08 1.31E-08 1.28E-08 1.73E-08 1.64E-08 1.24E-08
1.15E-08
res: 1.25E-08 1.56E-08 7.23E-09 8.80E-09 1.36E-08 1.34E-08 1.35E-08
1.21E-08
res: 1.10E-08 1.24E-08 1.03E-08 1.04E-08 2.12E-08 1.85E-08 1.86E-08
1.97E-08
res: 1.62E-08 1.98E-08 1.19E-08 1.11E-08 1.46E-08 2.11E-08 1.22E-08
1.21E-06
ene: -2.70E-01 -2.49E-01 -1.51E-01 -1.48E-01 -8.86E-02 -8.58E-02 -6.13E-02
-4.03E-02
ene: -3.54E-02 -2.65E-02 -4.61E-03 -3.76E-03 4.26E-03 7.73E-03 9.32E-03
1.20E-02
ene: 1.52E-02 1.74E-02 3.11E-02 3.16E-02 4.62E-02 4.71E-02 5.47E-02
5.79E-02
ene: 7.31E-02 7.61E-02 8.46E-02 9.21E-02 1.58E-01 1.70E-01 1.81E-01
1.95E-01
ene: 2.32E-01 2.53E-01 3.19E-01 3.44E-01 3.60E-01 3.74E-01 3.89E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10128
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6971E-01 -2.4924E-01 -1.5065E-01 -1.4797E-01 -8.8647E-02 -8.5802E-02
-6.1343E-02 -4.0254E-02 -3.5364E-02 -2.6513E-02 -4.6134E-03 -3.7592E-03
4.2613E-03 7.7283E-03 9.3249E-03 1.2022E-02 1.5169E-02 1.7384E-02
3.1070E-02 3.1645E-02 4.6180E-02 4.7144E-02 5.4694E-02 5.7938E-02
7.3087E-02 7.6087E-02 8.4556E-02 9.2056E-02 1.5819E-01 1.6986E-01
1.8108E-01 1.9513E-01 2.3150E-01 2.5269E-01 3.1921E-01 3.4351E-01
3.6037E-01 3.7450E-01 3.8896E-01 4.2866E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 3.25E-09 4.16E-09 8.25E-09 9.50E-09 1.06E-08 1.27E-08 1.15E-08
1.93E-08
res: 1.60E-08 2.16E-08 1.35E-08 1.38E-08 9.42E-09 9.76E-09 1.48E-08
1.72E-08
res: 1.41E-08 2.16E-08 1.14E-08 1.95E-08 5.17E-09 6.11E-09 9.07E-09
6.06E-09
res: 9.17E-09 9.75E-09 1.69E-08 1.05E-08 1.62E-08 2.25E-08 2.41E-08
1.61E-08
res: 2.41E-08 1.98E-08 1.95E-08 2.01E-08 1.18E-08 1.06E-08 1.21E-08
1.77E-07
ene: -2.60E-01 -2.07E-01 -1.68E-01 -1.40E-01 -8.29E-02 -7.86E-02 -7.51E-02
-4.66E-02
ene: -3.74E-02 -2.68E-02 -1.85E-02 -6.85E-03 6.69E-03 9.35E-03 1.88E-02
2.04E-02
ene: 2.95E-02 3.27E-02 3.70E-02 4.05E-02 4.97E-02 5.17E-02 5.62E-02
5.86E-02
ene: 6.24E-02 6.38E-02 8.57E-02 8.82E-02 1.04E-01 1.17E-01 1.83E-01
2.07E-01
ene: 2.12E-01 2.24E-01 2.41E-01 2.55E-01 2.68E-01 2.99E-01 4.25E-01
4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10140
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6020E-01 -2.0652E-01 -1.6831E-01 -1.4030E-01 -8.2915E-02 -7.8622E-02
-7.5060E-02 -4.6605E-02 -3.7445E-02 -2.6768E-02 -1.8539E-02 -6.8534E-03
6.6920E-03 9.3527E-03 1.8764E-02 2.0447E-02 2.9533E-02 3.2720E-02
3.7035E-02 4.0496E-02 4.9656E-02 5.1712E-02 5.6182E-02 5.8641E-02
6.2361E-02 6.3774E-02 8.5670E-02 8.8242E-02 1.0416E-01 1.1650E-01
1.8325E-01 2.0743E-01 2.1154E-01 2.2435E-01 2.4054E-01 2.5525E-01
2.6791E-01 2.9926E-01 4.2531E-01 4.6944E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 3.47E-09 4.22E-09 7.15E-09 9.00E-09 9.43E-09 1.33E-08 1.18E-08
1.89E-08
res: 1.92E-08 1.41E-08 1.54E-08 1.46E-08 1.15E-08 1.12E-08 1.48E-08
1.34E-08
res: 2.04E-08 1.33E-08 1.57E-08 1.09E-08 7.10E-09 8.53E-09 8.76E-09
1.19E-08
res: 1.13E-08 1.06E-08 1.48E-08 1.04E-08 2.06E-08 2.23E-08 2.31E-08
2.40E-08
res: 1.46E-08 1.52E-08 2.38E-08 2.05E-08 1.18E-08 1.08E-08 1.67E-08
4.07E-08
ene: -2.55E-01 -2.02E-01 -1.77E-01 -1.47E-01 -8.75E-02 -7.50E-02 -6.96E-02
-5.46E-02
ene: -2.87E-02 -2.74E-02 -1.64E-02 -8.79E-03 3.69E-03 7.43E-03 1.20E-02
1.45E-02
ene: 2.84E-02 3.12E-02 3.59E-02 4.27E-02 5.01E-02 5.40E-02 5.66E-02
5.90E-02
ene: 6.12E-02 6.63E-02 7.49E-02 8.21E-02 1.18E-01 1.32E-01 1.70E-01
1.93E-01
ene: 2.16E-01 2.26E-01 2.51E-01 2.88E-01 2.93E-01 3.40E-01 4.28E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10152
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5475E-01 -2.0200E-01 -1.7655E-01 -1.4671E-01 -8.7505E-02 -7.4996E-02
-6.9588E-02 -5.4598E-02 -2.8719E-02 -2.7386E-02 -1.6360E-02 -8.7902E-03
3.6873E-03 7.4338E-03 1.2046E-02 1.4486E-02 2.8412E-02 3.1203E-02
3.5872E-02 4.2692E-02 5.0098E-02 5.4014E-02 5.6615E-02 5.9049E-02
6.1206E-02 6.6311E-02 7.4862E-02 8.2085E-02 1.1791E-01 1.3231E-01
1.7043E-01 1.9252E-01 2.1641E-01 2.2594E-01 2.5065E-01 2.8762E-01
2.9311E-01 3.4016E-01 4.2815E-01 4.4296E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 3.54E-09 4.82E-09 5.46E-09 8.06E-09 9.30E-09 1.54E-08 1.31E-08
1.68E-08
res: 1.48E-08 1.39E-08 1.57E-08 1.67E-08 1.08E-08 1.28E-08 1.39E-08
1.13E-08
res: 1.63E-08 1.50E-08 1.51E-08 1.40E-08 8.92E-09 1.19E-08 8.19E-09
1.17E-08
res: 1.08E-08 1.21E-08 1.21E-08 1.10E-08 2.10E-08 2.11E-08 2.09E-08
2.35E-08
res: 1.55E-08 1.46E-08 2.25E-08 1.97E-08 1.16E-08 1.25E-08 9.49E-09
2.29E-07
ene: -2.44E-01 -1.93E-01 -1.92E-01 -1.57E-01 -8.87E-02 -7.32E-02 -6.40E-02
-5.95E-02
ene: -2.92E-02 -1.90E-02 -1.49E-02 -1.10E-02 1.82E-04 3.88E-03 7.12E-03
1.03E-02
ene: 2.43E-02 2.68E-02 3.10E-02 4.01E-02 5.06E-02 5.41E-02 5.60E-02
6.01E-02
ene: 6.36E-02 6.81E-02 7.15E-02 7.67E-02 1.36E-01 1.44E-01 1.59E-01
1.77E-01
ene: 2.22E-01 2.49E-01 2.82E-01 3.25E-01 3.37E-01 3.85E-01 3.90E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10164
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4416E-01 -1.9348E-01 -1.9211E-01 -1.5656E-01 -8.8724E-02 -7.3190E-02
-6.4026E-02 -5.9466E-02 -2.9160E-02 -1.8956E-02 -1.4873E-02 -1.0984E-02
1.8157E-04 3.8757E-03 7.1181E-03 1.0277E-02 2.4268E-02 2.6791E-02
3.1013E-02 4.0123E-02 5.0592E-02 5.4093E-02 5.5989E-02 6.0098E-02
6.3647E-02 6.8059E-02 7.1453E-02 7.6746E-02 1.3609E-01 1.4356E-01
1.5927E-01 1.7732E-01 2.2161E-01 2.4886E-01 2.8179E-01 3.2493E-01
3.3688E-01 3.8484E-01 3.8999E-01 4.2243E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 4.01E-09 5.03E-09 5.96E-09 6.48E-09 1.14E-08 1.45E-08 1.49E-08
1.62E-08
res: 1.01E-08 1.41E-08 1.35E-08 1.63E-08 1.14E-08 1.27E-08 1.22E-08
1.10E-08
res: 1.46E-08 1.55E-08 1.34E-08 1.51E-08 1.06E-08 1.16E-08 9.45E-09
1.16E-08
res: 1.10E-08 1.19E-08 1.20E-08 1.14E-08 2.00E-08 2.12E-08 2.01E-08
2.20E-08
res: 1.61E-08 1.87E-08 1.48E-08 1.88E-08 1.04E-08 8.78E-09 3.61E-08
9.28E-08
ene: -2.29E-01 -2.11E-01 -1.82E-01 -1.69E-01 -8.51E-02 -7.83E-02 -6.05E-02
-5.87E-02
ene: -2.71E-02 -2.15E-02 -1.09E-02 -1.00E-02 4.33E-04 2.10E-03 2.83E-03
7.39E-03
ene: 2.17E-02 2.28E-02 2.83E-02 3.23E-02 5.16E-02 5.27E-02 5.80E-02
6.00E-02
ene: 6.59E-02 6.75E-02 7.31E-02 7.43E-02 1.47E-01 1.49E-01 1.55E-01
1.64E-01
ene: 2.48E-01 2.86E-01 2.92E-01 3.34E-01 3.62E-01 3.86E-01 4.03E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10176
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2915E-01 -2.1104E-01 -1.8180E-01 -1.6880E-01 -8.5081E-02 -7.8330E-02
-6.0514E-02 -5.8689E-02 -2.7107E-02 -2.1458E-02 -1.0872E-02 -1.0022E-02
4.3348E-04 2.1030E-03 2.8330E-03 7.3865E-03 2.1668E-02 2.2756E-02
2.8314E-02 3.2271E-02 5.1564E-02 5.2718E-02 5.8008E-02 5.9965E-02
6.5907E-02 6.7545E-02 7.3080E-02 7.4307E-02 1.4693E-01 1.4853E-01
1.5497E-01 1.6424E-01 2.4843E-01 2.8576E-01 2.9224E-01 3.3384E-01
3.6204E-01 3.8557E-01 4.0344E-01 4.1195E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 2.57E-09 2.80E-09 4.23E-09 5.46E-09 1.46E-08 8.67E-09 1.13E-08
1.84E-08
res: 1.04E-08 1.23E-08 9.96E-09 1.19E-08 1.53E-08 7.21E-09 1.35E-08
3.49E-09
res: 9.21E-09 1.63E-08 1.03E-08 7.56E-09 8.39E-09 1.18E-08 5.08E-09
7.98E-10
res: 1.91E-08 1.92E-08 1.62E-08 9.77E-09 1.60E-08 2.86E-08 1.71E-08
1.21E-08
res: 1.42E-08 1.02E-08 1.69E-08 1.62E-08 7.85E-09 2.04E-08 2.02E-08
7.64E-07
ene: -3.44E-01 -2.53E-01 -1.67E-01 -1.45E-01 -1.07E-01 -6.96E-02 -4.67E-02
-2.24E-02
ene: -1.79E-02 -1.65E-02 -1.06E-02 -2.85E-03 1.20E-03 7.72E-03 1.66E-02
2.03E-02
ene: 2.75E-02 3.27E-02 3.56E-02 3.84E-02 4.58E-02 4.91E-02 5.10E-02
5.87E-02
ene: 7.25E-02 8.36E-02 9.42E-02 1.05E-01 1.57E-01 2.01E-01 2.10E-01
2.64E-01
ene: 2.88E-01 2.96E-01 3.15E-01 3.24E-01 3.71E-01 3.84E-01 3.94E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10188
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4419E-01 -2.5255E-01 -1.6733E-01 -1.4468E-01 -1.0672E-01 -6.9578E-02
-4.6709E-02 -2.2373E-02 -1.7855E-02 -1.6523E-02 -1.0599E-02 -2.8505E-03
1.1955E-03 7.7169E-03 1.6577E-02 2.0275E-02 2.7502E-02 3.2716E-02
3.5605E-02 3.8397E-02 4.5764E-02 4.9065E-02 5.1039E-02 5.8707E-02
7.2504E-02 8.3560E-02 9.4201E-02 1.0455E-01 1.5746E-01 2.0082E-01
2.1046E-01 2.6366E-01 2.8841E-01 2.9579E-01 3.1453E-01 3.2358E-01
3.7144E-01 3.8448E-01 3.9449E-01 4.0737E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 2.64E-09 2.98E-09 1.92E-09 9.53E-09 1.09E-08 1.01E-08 1.41E-08
2.00E-08
res: 1.23E-08 1.14E-08 1.08E-08 1.29E-08 1.07E-08 1.31E-08 1.44E-08
5.16E-09
res: 1.03E-08 1.43E-08 8.71E-09 1.10E-08 7.43E-09 1.00E-08 9.50E-09
2.66E-09
res: 1.86E-08 2.07E-08 1.73E-08 8.97E-09 2.00E-08 1.82E-08 2.43E-08
7.57E-09
res: 2.08E-08 1.36E-08 1.70E-08 1.22E-08 1.24E-08 1.21E-08 2.28E-08
1.91E-06
ene: -3.38E-01 -2.55E-01 -1.90E-01 -1.45E-01 -1.01E-01 -6.01E-02 -4.92E-02
-2.13E-02
ene: -1.72E-02 -1.11E-02 -7.11E-03 -1.73E-03 8.83E-04 7.26E-03 1.65E-02
2.12E-02
ene: 2.67E-02 3.23E-02 3.48E-02 3.89E-02 4.43E-02 4.95E-02 5.19E-02
5.71E-02
ene: 6.99E-02 7.96E-02 1.01E-01 1.14E-01 1.62E-01 2.09E-01 2.28E-01
2.57E-01
ene: 2.85E-01 2.91E-01 3.09E-01 3.18E-01 3.52E-01 3.72E-01 3.85E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10200
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3797E-01 -2.5489E-01 -1.9032E-01 -1.4546E-01 -1.0062E-01 -6.0095E-02
-4.9213E-02 -2.1336E-02 -1.7204E-02 -1.1090E-02 -7.1091E-03 -1.7307E-03
8.8293E-04 7.2610E-03 1.6513E-02 2.1198E-02 2.6651E-02 3.2276E-02
3.4813E-02 3.8909E-02 4.4283E-02 4.9476E-02 5.1885E-02 5.7058E-02
6.9924E-02 7.9562E-02 1.0069E-01 1.1430E-01 1.6172E-01 2.0880E-01
2.2806E-01 2.5680E-01 2.8512E-01 2.9133E-01 3.0932E-01 3.1846E-01
3.5228E-01 3.7225E-01 3.8530E-01 4.0930E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 2.68E-09 2.67E-09 2.05E-09 7.93E-09 8.90E-09 1.53E-08 1.66E-08
1.19E-08
res: 1.50E-08 1.51E-08 1.17E-08 1.37E-08 8.57E-09 1.90E-08 1.24E-08
9.86E-09
res: 1.31E-08 9.60E-09 1.03E-08 1.11E-08 8.76E-09 1.38E-08 6.62E-09
7.28E-09
res: 1.65E-08 1.51E-08 2.23E-08 8.81E-09 2.36E-08 1.65E-08 1.72E-08
1.04E-08
res: 1.61E-08 1.92E-08 1.69E-08 1.23E-08 1.51E-08 1.90E-08 3.44E-08
3.41E-08
ene: -3.26E-01 -2.67E-01 -2.00E-01 -1.60E-01 -9.66E-02 -6.12E-02 -3.78E-02
-1.85E-02
ene: -1.41E-02 -7.36E-03 -5.42E-03 -1.27E-03 2.04E-03 1.14E-02 1.52E-02
2.13E-02
ene: 2.68E-02 3.22E-02 3.24E-02 4.03E-02 4.11E-02 5.02E-02 5.19E-02
5.59E-02
ene: 6.71E-02 7.03E-02 1.19E-01 1.31E-01 1.80E-01 1.98E-01 2.49E-01
2.54E-01
ene: 2.80E-01 2.92E-01 2.98E-01 3.06E-01 3.34E-01 3.56E-01 3.77E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10212
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2579E-01 -2.6656E-01 -2.0012E-01 -1.5956E-01 -9.6566E-02 -6.1210E-02
-3.7778E-02 -1.8530E-02 -1.4141E-02 -7.3617E-03 -5.4219E-03 -1.2735E-03
2.0441E-03 1.1371E-02 1.5247E-02 2.1252E-02 2.6779E-02 3.2193E-02
3.2367E-02 4.0312E-02 4.1122E-02 5.0245E-02 5.1867E-02 5.5897E-02
6.7112E-02 7.0291E-02 1.1874E-01 1.3139E-01 1.8020E-01 1.9822E-01
2.4947E-01 2.5411E-01 2.7999E-01 2.9154E-01 2.9792E-01 3.0566E-01
3.3366E-01 3.5565E-01 3.7734E-01 3.9700E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 2.64E-09 2.43E-09 3.39E-09 5.24E-09 1.09E-08 1.38E-08 1.70E-08
1.09E-08
res: 1.27E-08 1.19E-08 1.78E-08 1.70E-08 6.82E-09 9.70E-09 1.81E-08
1.66E-08
res: 1.35E-08 1.17E-08 6.81E-09 7.31E-09 1.37E-08 1.46E-08 6.04E-09
8.03E-09
res: 1.27E-08 9.28E-09 2.51E-08 9.72E-09 1.11E-08 2.56E-08 1.81E-08
1.36E-08
res: 1.51E-08 1.26E-08 2.19E-08 2.09E-08 1.59E-08 1.87E-08 2.59E-08
5.36E-07
ene: -3.08E-01 -2.87E-01 -1.93E-01 -1.78E-01 -8.76E-02 -7.51E-02 -2.05E-02
-1.52E-02
ene: -1.26E-02 -1.16E-02 -5.05E-03 -2.40E-03 7.67E-03 1.25E-02 1.66E-02
1.92E-02
ene: 2.86E-02 3.08E-02 3.35E-02 3.69E-02 4.26E-02 4.64E-02 5.33E-02
5.55E-02
ene: 6.44E-02 6.51E-02 1.50E-01 1.53E-01 1.76E-01 1.84E-01 2.47E-01
2.57E-01
ene: 2.79E-01 2.84E-01 2.98E-01 3.01E-01 3.30E-01 3.45E-01 3.73E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10224
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0834E-01 -2.8719E-01 -1.9330E-01 -1.7781E-01 -8.7604E-02 -7.5080E-02
-2.0544E-02 -1.5225E-02 -1.2642E-02 -1.1649E-02 -5.0520E-03 -2.4004E-03
7.6705E-03 1.2484E-02 1.6635E-02 1.9178E-02 2.8596E-02 3.0782E-02
3.3454E-02 3.6893E-02 4.2627E-02 4.6414E-02 5.3294E-02 5.5473E-02
6.4450E-02 6.5145E-02 1.5028E-01 1.5271E-01 1.7574E-01 1.8448E-01
2.4739E-01 2.5681E-01 2.7932E-01 2.8416E-01 2.9790E-01 3.0117E-01
3.2985E-01 3.4543E-01 3.7255E-01 3.9988E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 2.66E-09 3.17E-09 4.57E-09 7.47E-09 1.47E-08 1.21E-08 1.03E-08
1.42E-08
res: 1.88E-08 1.37E-08 1.47E-08 1.13E-08 9.21E-09 1.30E-08 1.58E-08
1.07E-08
res: 1.13E-08 9.59E-09 1.38E-08 1.20E-08 1.15E-08 5.63E-09 5.94E-09
4.02E-09
res: 1.68E-08 1.16E-08 2.00E-08 1.75E-08 2.06E-08 1.67E-08 1.97E-08
2.37E-08
res: 1.36E-08 1.84E-08 7.19E-09 1.52E-08 1.47E-08 1.28E-08 1.27E-08
4.06E-07
ene: -3.29E-01 -2.40E-01 -1.56E-01 -1.39E-01 -1.02E-01 -5.99E-02 -5.16E-02
-3.68E-02
ene: -3.06E-02 -2.44E-02 -1.33E-02 -3.22E-03 5.36E-03 9.75E-03 1.33E-02
1.66E-02
ene: 2.52E-02 2.58E-02 2.90E-02 3.87E-02 4.59E-02 5.06E-02 5.37E-02
5.70E-02
ene: 7.98E-02 8.22E-02 8.82E-02 9.87E-02 1.50E-01 1.68E-01 2.05E-01
2.16E-01
ene: 2.50E-01 2.86E-01 3.04E-01 3.21E-01 3.59E-01 3.70E-01 3.90E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10236
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2883E-01 -2.3956E-01 -1.5637E-01 -1.3894E-01 -1.0206E-01 -5.9875E-02
-5.1553E-02 -3.6808E-02 -3.0636E-02 -2.4377E-02 -1.3275E-02 -3.2247E-03
5.3613E-03 9.7522E-03 1.3313E-02 1.6556E-02 2.5193E-02 2.5752E-02
2.9045E-02 3.8705E-02 4.5949E-02 5.0554E-02 5.3672E-02 5.6966E-02
7.9792E-02 8.2166E-02 8.8240E-02 9.8692E-02 1.5004E-01 1.6848E-01
2.0510E-01 2.1554E-01 2.5041E-01 2.8559E-01 3.0434E-01 3.2058E-01
3.5916E-01 3.7029E-01 3.8988E-01 4.2486E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 2.75E-09 3.15E-09 2.27E-09 1.07E-08 1.27E-08 1.08E-08 1.50E-08
1.48E-08
res: 1.84E-08 1.37E-08 1.29E-08 1.20E-08 1.52E-08 1.22E-08 1.71E-08
9.36E-09
res: 9.39E-09 1.15E-08 1.35E-08 1.23E-08 7.37E-09 1.17E-08 4.54E-09
9.16E-09
res: 1.31E-08 1.61E-08 1.24E-08 1.71E-08 1.78E-08 2.35E-08 1.55E-08
1.85E-08
res: 1.79E-08 1.70E-08 1.62E-08 1.71E-08 1.49E-08 1.49E-08 5.37E-08
5.20E-07
ene: -3.23E-01 -2.42E-01 -1.78E-01 -1.40E-01 -9.11E-02 -6.14E-02 -5.28E-02
-3.99E-02
ene: -2.24E-02 -1.74E-02 -9.40E-03 -2.36E-03 3.32E-03 6.60E-03 1.12E-02
1.74E-02
ene: 2.45E-02 2.66E-02 3.27E-02 3.83E-02 4.63E-02 4.83E-02 5.27E-02
5.72E-02
ene: 7.40E-02 8.70E-02 8.98E-02 1.04E-01 1.57E-01 1.64E-01 1.96E-01
2.36E-01
ene: 2.52E-01 2.75E-01 3.20E-01 3.39E-01 3.45E-01 3.75E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10248
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2274E-01 -2.4204E-01 -1.7793E-01 -1.3996E-01 -9.1097E-02 -6.1374E-02
-5.2823E-02 -3.9861E-02 -2.2410E-02 -1.7431E-02 -9.4025E-03 -2.3595E-03
3.3184E-03 6.5976E-03 1.1180E-02 1.7404E-02 2.4469E-02 2.6599E-02
3.2697E-02 3.8267E-02 4.6251E-02 4.8315E-02 5.2669E-02 5.7168E-02
7.4043E-02 8.6983E-02 8.9791E-02 1.0404E-01 1.5693E-01 1.6352E-01
1.9628E-01 2.3580E-01 2.5212E-01 2.7474E-01 3.1977E-01 3.3933E-01
3.4451E-01 3.7513E-01 3.9511E-01 4.0354E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 2.78E-09 3.04E-09 2.41E-09 9.36E-09 9.85E-09 1.41E-08 1.70E-08
1.47E-08
res: 1.71E-08 1.64E-08 1.18E-08 1.28E-08 1.57E-08 1.33E-08 1.94E-08
8.97E-09
res: 1.05E-08 1.19E-08 1.19E-08 1.12E-08 1.02E-08 8.22E-09 7.55E-09
1.34E-08
res: 1.10E-08 1.68E-08 1.10E-08 2.17E-08 1.62E-08 1.96E-08 1.96E-08
1.48E-08
res: 1.68E-08 1.99E-08 1.46E-08 2.16E-08 1.11E-08 2.80E-08 4.59E-08
2.53E-07
ene: -3.11E-01 -2.53E-01 -1.87E-01 -1.52E-01 -8.69E-02 -6.40E-02 -4.56E-02
-3.74E-02
ene: -2.03E-02 -1.29E-02 -4.97E-03 -9.92E-04 3.02E-04 5.86E-03 1.41E-02
1.73E-02
ene: 2.33E-02 2.81E-02 3.30E-02 3.80E-02 4.25E-02 4.67E-02 5.30E-02
5.83E-02
ene: 6.98E-02 7.99E-02 9.96E-02 1.24E-01 1.43E-01 1.84E-01 1.99E-01
2.25E-01
ene: 2.64E-01 2.85E-01 3.11E-01 3.30E-01 3.54E-01 3.80E-01 3.84E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10260
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1083E-01 -2.5342E-01 -1.8731E-01 -1.5152E-01 -8.6880E-02 -6.4023E-02
-4.5613E-02 -3.7431E-02 -2.0301E-02 -1.2865E-02 -4.9748E-03 -9.9170E-04
3.0192E-04 5.8601E-03 1.4112E-02 1.7301E-02 2.3320E-02 2.8080E-02
3.3026E-02 3.7972E-02 4.2453E-02 4.6717E-02 5.2973E-02 5.8319E-02
6.9814E-02 7.9858E-02 9.9597E-02 1.2427E-01 1.4283E-01 1.8391E-01
1.9899E-01 2.2535E-01 2.6437E-01 2.8509E-01 3.1072E-01 3.2971E-01
3.5374E-01 3.7969E-01 3.8424E-01 3.9933E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 2.82E-09 2.61E-09 4.06E-09 6.61E-09 1.16E-08 1.39E-08 1.62E-08
1.62E-08
res: 1.64E-08 1.58E-08 1.54E-08 1.47E-08 1.04E-08 1.01E-08 1.16E-08
1.81E-08
res: 1.14E-08 1.40E-08 9.86E-09 1.09E-08 1.09E-08 1.00E-08 7.83E-09
1.06E-08
res: 1.28E-08 1.49E-08 1.23E-08 1.43E-08 2.26E-08 2.02E-08 1.58E-08
1.63E-08
res: 1.69E-08 1.86E-08 1.21E-08 1.33E-08 2.21E-08 1.68E-08 1.90E-05
1.97E-05
ene: -2.94E-01 -2.73E-01 -1.81E-01 -1.67E-01 -8.12E-02 -7.27E-02 -3.57E-02
-3.16E-02
ene: -2.24E-02 -1.79E-02 -3.08E-03 -2.40E-03 4.15E-03 7.76E-03 1.74E-02
1.85E-02
ene: 2.32E-02 2.70E-02 3.20E-02 3.54E-02 4.18E-02 4.31E-02 5.55E-02
5.78E-02
ene: 6.96E-02 7.34E-02 1.12E-01 1.27E-01 1.57E-01 1.87E-01 2.05E-01
2.18E-01
ene: 2.64E-01 2.80E-01 3.05E-01 3.33E-01 3.52E-01 3.63E-01 4.00E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10272
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9382E-01 -2.7330E-01 -1.8129E-01 -1.6734E-01 -8.1153E-02 -7.2656E-02
-3.5728E-02 -3.1617E-02 -2.2385E-02 -1.7882E-02 -3.0780E-03 -2.3994E-03
4.1521E-03 7.7593E-03 1.7390E-02 1.8535E-02 2.3241E-02 2.7043E-02
3.1997E-02 3.5376E-02 4.1771E-02 4.3138E-02 5.5538E-02 5.7807E-02
6.9574E-02 7.3387E-02 1.1217E-01 1.2691E-01 1.5725E-01 1.8709E-01
2.0545E-01 2.1765E-01 2.6403E-01 2.8033E-01 3.0486E-01 3.3319E-01
3.5216E-01 3.6254E-01 4.0012E-01 4.0504E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 2.87E-09 4.53E-09 8.13E-09 6.68E-09 9.84E-09 1.44E-08 1.44E-08
1.78E-08
res: 1.19E-08 1.99E-08 1.37E-08 1.66E-08 1.62E-08 9.49E-09 1.43E-08
1.67E-08
res: 1.40E-08 1.23E-08 1.43E-08 1.18E-08 1.30E-08 6.55E-09 6.33E-09
7.08E-09
res: 1.19E-08 1.08E-08 1.86E-08 1.51E-08 1.30E-08 2.77E-08 1.73E-08
1.66E-08
res: 2.36E-08 1.58E-08 1.51E-08 1.52E-08 1.33E-08 1.42E-08 1.49E-08
2.28E-07
ene: -2.99E-01 -2.15E-01 -1.52E-01 -1.39E-01 -9.87E-02 -7.61E-02 -6.35E-02
-4.87E-02
ene: -2.59E-02 -2.46E-02 -1.13E-02 -1.20E-03 5.28E-03 5.72E-03 1.42E-02
1.72E-02
ene: 2.05E-02 2.56E-02 2.79E-02 4.28E-02 4.40E-02 4.98E-02 5.45E-02
5.74E-02
ene: 7.22E-02 7.75E-02 8.99E-02 1.01E-01 1.18E-01 1.41E-01 1.95E-01
2.03E-01
ene: 2.26E-01 2.38E-01 2.62E-01 2.78E-01 3.35E-01 3.46E-01 3.85E-01
4.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10284
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9877E-01 -2.1454E-01 -1.5249E-01 -1.3873E-01 -9.8744E-02 -7.6079E-02
-6.3480E-02 -4.8687E-02 -2.5889E-02 -2.4581E-02 -1.1287E-02 -1.2012E-03
5.2785E-03 5.7152E-03 1.4177E-02 1.7244E-02 2.0501E-02 2.5563E-02
2.7889E-02 4.2764E-02 4.3997E-02 4.9765E-02 5.4527E-02 5.7372E-02
7.2250E-02 7.7534E-02 8.9853E-02 1.0146E-01 1.1788E-01 1.4130E-01
1.9519E-01 2.0300E-01 2.2641E-01 2.3833E-01 2.6190E-01 2.7833E-01
3.3532E-01 3.4627E-01 3.8515E-01 4.4643E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 3.00E-09 4.16E-09 4.39E-09 8.56E-09 8.67E-09 1.54E-08 1.51E-08
1.53E-08
res: 1.74E-08 1.62E-08 1.23E-08 1.36E-08 1.09E-08 2.00E-08 1.98E-08
1.30E-08
res: 1.31E-08 1.27E-08 1.22E-08 1.13E-08 1.31E-08 9.11E-09 8.29E-09
9.68E-09
res: 1.43E-08 1.20E-08 1.40E-08 1.84E-08 1.31E-08 2.53E-08 1.96E-08
1.85E-08
res: 2.02E-08 1.55E-08 1.70E-08 1.17E-08 1.67E-08 1.36E-08 5.56E-08
1.62E-05
ene: -2.93E-01 -2.17E-01 -1.59E-01 -1.47E-01 -9.25E-02 -7.62E-02 -6.46E-02
-5.26E-02
ene: -2.38E-02 -1.80E-02 -9.63E-03 5.40E-04 2.95E-03 5.44E-03 9.63E-03
1.72E-02
ene: 1.97E-02 2.54E-02 2.97E-02 4.19E-02 4.61E-02 4.81E-02 5.17E-02
5.76E-02
ene: 7.08E-02 7.85E-02 8.45E-02 1.08E-01 1.18E-01 1.53E-01 1.84E-01
2.01E-01
ene: 2.22E-01 2.60E-01 2.89E-01 3.04E-01 3.14E-01 3.56E-01 3.98E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10296
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9295E-01 -2.1730E-01 -1.5928E-01 -1.4692E-01 -9.2536E-02 -7.6214E-02
-6.4638E-02 -5.2599E-02 -2.3808E-02 -1.8040E-02 -9.6350E-03 5.3975E-04
2.9534E-03 5.4353E-03 9.6336E-03 1.7239E-02 1.9690E-02 2.5371E-02
2.9712E-02 4.1949E-02 4.6089E-02 4.8096E-02 5.1662E-02 5.7592E-02
7.0817E-02 7.8540E-02 8.4500E-02 1.0837E-01 1.1758E-01 1.5318E-01
1.8425E-01 2.0092E-01 2.2153E-01 2.5954E-01 2.8866E-01 3.0389E-01
3.1360E-01 3.5630E-01 3.9802E-01 4.3019E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 3.10E-09 4.00E-09 3.97E-09 9.38E-09 7.51E-09 1.37E-08 1.48E-08
1.51E-08
res: 1.66E-08 1.91E-08 1.24E-08 1.54E-08 1.47E-08 1.46E-08 1.68E-08
1.30E-08
res: 1.32E-08 1.44E-08 8.27E-09 9.40E-09 1.22E-08 1.17E-08 1.26E-08
1.29E-08
res: 1.14E-08 1.37E-08 1.13E-08 1.06E-08 2.11E-08 2.13E-08 1.92E-08
2.07E-08
res: 1.94E-08 1.61E-08 1.45E-08 1.25E-08 1.83E-08 7.86E-09 1.51E-08
1.12E-08
ene: -2.82E-01 -2.28E-01 -1.66E-01 -1.49E-01 -9.57E-02 -8.12E-02 -5.67E-02
-4.99E-02
ene: -2.87E-02 -1.43E-02 -4.98E-03 -8.84E-04 4.38E-04 2.28E-03 1.28E-02
1.51E-02
ene: 1.93E-02 2.48E-02 2.94E-02 3.83E-02 4.60E-02 4.73E-02 5.22E-02
5.75E-02
ene: 6.79E-02 7.69E-02 8.76E-02 1.07E-01 1.32E-01 1.55E-01 1.84E-01
2.09E-01
ene: 2.26E-01 2.74E-01 2.97E-01 3.28E-01 3.38E-01 3.67E-01 3.84E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10308
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8163E-01 -2.2807E-01 -1.6624E-01 -1.4913E-01 -9.5651E-02 -8.1200E-02
-5.6687E-02 -4.9863E-02 -2.8705E-02 -1.4332E-02 -4.9816E-03 -8.8446E-04
4.3769E-04 2.2847E-03 1.2819E-02 1.5137E-02 1.9264E-02 2.4771E-02
2.9371E-02 3.8324E-02 4.6027E-02 4.7323E-02 5.2166E-02 5.7486E-02
6.7878E-02 7.6879E-02 8.7596E-02 1.0665E-01 1.3211E-01 1.5493E-01
1.8434E-01 2.0878E-01 2.2589E-01 2.7370E-01 2.9654E-01 3.2826E-01
3.3760E-01 3.6715E-01 3.8358E-01 3.8702E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 3.11E-09 3.22E-09 5.74E-09 8.37E-09 7.42E-09 1.00E-08 1.62E-08
1.52E-08
res: 1.74E-08 1.86E-08 1.33E-08 1.32E-08 1.59E-08 1.34E-08 1.36E-08
1.16E-08
res: 1.47E-08 1.67E-08 7.88E-09 8.78E-09 1.39E-08 1.31E-08 1.27E-08
1.26E-08
res: 1.13E-08 1.24E-08 1.11E-08 1.04E-08 2.08E-08 2.02E-08 1.90E-08
1.83E-08
res: 1.90E-08 1.83E-08 1.27E-08 1.24E-08 1.86E-08 2.33E-08 2.01E-07
1.68E-05
ene: -2.66E-01 -2.46E-01 -1.63E-01 -1.55E-01 -9.57E-02 -8.97E-02 -4.62E-02
-4.00E-02
ene: -3.70E-02 -2.55E-02 -2.71E-03 -2.29E-03 3.26E-03 7.62E-03 1.11E-02
1.65E-02
ene: 1.96E-02 2.00E-02 2.98E-02 3.32E-02 4.59E-02 4.66E-02 5.53E-02
5.72E-02
ene: 6.89E-02 7.27E-02 9.30E-02 9.93E-02 1.48E-01 1.53E-01 1.95E-01
2.20E-01
ene: 2.32E-01 2.58E-01 3.05E-01 3.35E-01 3.54E-01 3.63E-01 4.03E-01
4.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10320
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6556E-01 -2.4640E-01 -1.6268E-01 -1.5482E-01 -9.5683E-02 -8.9702E-02
-4.6208E-02 -4.0027E-02 -3.6962E-02 -2.5548E-02 -2.7121E-03 -2.2892E-03
3.2577E-03 7.6167E-03 1.1089E-02 1.6507E-02 1.9636E-02 2.0044E-02
2.9828E-02 3.3229E-02 4.5852E-02 4.6594E-02 5.5258E-02 5.7221E-02
6.8861E-02 7.2733E-02 9.2984E-02 9.9291E-02 1.4817E-01 1.5315E-01
1.9494E-01 2.2018E-01 2.3220E-01 2.5839E-01 3.0496E-01 3.3511E-01
3.5407E-01 3.6317E-01 4.0257E-01 4.1353E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 3.25E-09 4.29E-09 6.84E-09 9.03E-09 1.05E-08 1.26E-08 1.44E-08
1.93E-08
res: 1.55E-08 1.95E-08 1.57E-08 1.74E-08 9.79E-09 1.07E-08 1.68E-08
1.73E-08
res: 1.47E-08 1.13E-08 1.88E-08 1.88E-08 8.26E-09 7.10E-09 7.35E-09
8.00E-09
res: 8.51E-09 9.96E-09 1.10E-08 1.59E-08 1.81E-08 2.59E-08 2.04E-08
1.87E-08
res: 1.99E-08 1.95E-08 1.90E-08 1.70E-08 1.37E-08 1.28E-08 1.26E-08
1.37E-08
ene: -2.56E-01 -2.02E-01 -1.80E-01 -1.46E-01 -8.88E-02 -8.39E-02 -6.60E-02
-4.04E-02
ene: -3.23E-02 -2.87E-02 -1.30E-02 -6.27E-03 7.62E-03 1.06E-02 1.78E-02
1.98E-02
ene: 2.48E-02 3.16E-02 3.60E-02 4.33E-02 4.95E-02 4.99E-02 5.62E-02
6.00E-02
ene: 6.10E-02 6.52E-02 7.97E-02 8.15E-02 1.09E-01 1.23E-01 1.92E-01
1.93E-01
ene: 2.05E-01 2.21E-01 2.52E-01 2.77E-01 2.92E-01 3.29E-01 3.71E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10332
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5551E-01 -2.0248E-01 -1.7989E-01 -1.4614E-01 -8.8765E-02 -8.3921E-02
-6.6024E-02 -4.0399E-02 -3.2318E-02 -2.8693E-02 -1.2958E-02 -6.2733E-03
7.6236E-03 1.0573E-02 1.7833E-02 1.9807E-02 2.4824E-02 3.1648E-02
3.5998E-02 4.3261E-02 4.9535E-02 4.9943E-02 5.6218E-02 5.9971E-02
6.1014E-02 6.5227E-02 7.9665E-02 8.1482E-02 1.0890E-01 1.2278E-01
1.9226E-01 1.9295E-01 2.0519E-01 2.2062E-01 2.5176E-01 2.7718E-01
2.9210E-01 3.2870E-01 3.7114E-01 4.1593E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 3.30E-09 4.40E-09 6.96E-09 8.51E-09 8.18E-09 1.26E-08 1.63E-08
1.73E-08
res: 1.63E-08 1.57E-08 1.69E-08 1.62E-08 1.27E-08 1.43E-08 1.46E-08
1.36E-08
res: 1.41E-08 1.57E-08 1.22E-08 1.58E-08 9.41E-09 1.11E-08 7.58E-09
1.27E-08
res: 1.20E-08 1.05E-08 1.30E-08 1.20E-08 2.06E-08 2.40E-08 2.15E-08
2.02E-08
res: 1.77E-08 1.79E-08 1.72E-08 1.82E-08 1.53E-08 1.30E-08 1.32E-08
1.01E-07
ene: -2.50E-01 -1.98E-01 -1.83E-01 -1.52E-01 -9.84E-02 -8.49E-02 -5.88E-02
-4.55E-02
ene: -3.76E-02 -2.43E-02 -1.19E-02 -3.45E-03 4.87E-03 7.05E-03 1.33E-02
1.65E-02
ene: 2.53E-02 3.14E-02 3.55E-02 4.09E-02 5.09E-02 5.24E-02 5.61E-02
5.76E-02
ene: 6.29E-02 6.44E-02 7.36E-02 7.66E-02 1.21E-01 1.40E-01 1.90E-01
1.92E-01
ene: 2.14E-01 2.30E-01 2.55E-01 2.71E-01 3.22E-01 3.69E-01 3.77E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10344
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5018E-01 -1.9822E-01 -1.8316E-01 -1.5152E-01 -9.8389E-02 -8.4918E-02
-5.8828E-02 -4.5501E-02 -3.7639E-02 -2.4308E-02 -1.1926E-02 -3.4453E-03
4.8689E-03 7.0486E-03 1.3271E-02 1.6543E-02 2.5341E-02 3.1442E-02
3.5529E-02 4.0906E-02 5.0900E-02 5.2435E-02 5.6058E-02 5.7630E-02
6.2904E-02 6.4391E-02 7.3639E-02 7.6559E-02 1.2109E-01 1.3969E-01
1.8987E-01 1.9231E-01 2.1441E-01 2.2969E-01 2.5496E-01 2.7072E-01
3.2210E-01 3.6895E-01 3.7708E-01 4.1712E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 3.69E-09 5.02E-09 4.87E-09 7.97E-09 6.67E-09 1.29E-08 1.23E-08
1.65E-08
res: 1.61E-08 1.66E-08 1.69E-08 1.87E-08 1.31E-08 1.33E-08 1.35E-08
1.28E-08
res: 1.44E-08 1.54E-08 1.22E-08 1.59E-08 1.06E-08 1.30E-08 1.22E-08
1.10E-08
res: 1.11E-08 1.23E-08 1.15E-08 1.17E-08 2.11E-08 2.25E-08 2.06E-08
2.14E-08
res: 1.71E-08 1.51E-08 1.85E-08 1.85E-08 2.05E-08 7.03E-08 1.47E-07
3.57E-06
ene: -2.40E-01 -1.93E-01 -1.90E-01 -1.59E-01 -1.03E-01 -8.54E-02 -6.62E-02
-5.24E-02
ene: -3.37E-02 -1.58E-02 -1.02E-02 -3.07E-03 4.65E-04 3.09E-03 1.14E-02
1.42E-02
ene: 2.28E-02 2.67E-02 3.43E-02 3.67E-02 5.10E-02 5.31E-02 5.63E-02
5.72E-02
ene: 6.31E-02 6.45E-02 7.23E-02 7.42E-02 1.37E-01 1.54E-01 1.76E-01
1.98E-01
ene: 2.25E-01 2.52E-01 2.67E-01 3.04E-01 3.52E-01 3.86E-01 3.97E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10356
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3990E-01 -1.9346E-01 -1.8979E-01 -1.5938E-01 -1.0335E-01 -8.5358E-02
-6.6161E-02 -5.2392E-02 -3.3738E-02 -1.5757E-02 -1.0229E-02 -3.0709E-03
4.6474E-04 3.0899E-03 1.1365E-02 1.4194E-02 2.2771E-02 2.6658E-02
3.4271E-02 3.6748E-02 5.1033E-02 5.3094E-02 5.6327E-02 5.7204E-02
6.3092E-02 6.4499E-02 7.2341E-02 7.4218E-02 1.3744E-01 1.5419E-01
1.7550E-01 1.9792E-01 2.2456E-01 2.5161E-01 2.6692E-01 3.0438E-01
3.5222E-01 3.8650E-01 3.9682E-01 4.0225E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 3.80E-09 4.89E-09 5.90E-09 7.10E-09 7.56E-09 1.06E-08 1.17E-08
1.45E-08
res: 1.88E-08 1.93E-08 1.69E-08 1.69E-08 1.27E-08 1.29E-08 1.42E-08
1.17E-08
res: 1.42E-08 1.57E-08 1.22E-08 1.47E-08 1.20E-08 1.27E-08 9.88E-09
1.31E-08
res: 1.09E-08 1.17E-08 1.19E-08 1.21E-08 2.04E-08 2.14E-08 2.05E-08
2.08E-08
res: 1.70E-08 2.01E-08 1.72E-08 2.10E-08 1.35E-08 1.29E-08 3.78E-08
9.48E-07
ene: -2.26E-01 -2.09E-01 -1.80E-01 -1.69E-01 -1.00E-01 -9.08E-02 -6.96E-02
-6.27E-02
ene: -2.28E-02 -1.44E-02 -6.88E-03 -5.21E-03 5.02E-04 4.21E-03 5.87E-03
1.01E-02
ene: 2.32E-02 2.43E-02 3.06E-02 3.17E-02 5.14E-02 5.20E-02 5.85E-02
5.92E-02
ene: 6.21E-02 6.33E-02 7.32E-02 7.38E-02 1.49E-01 1.59E-01 1.72E-01
1.88E-01
ene: 2.50E-01 2.80E-01 2.95E-01 3.26E-01 3.43E-01 3.69E-01 3.87E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10368
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2554E-01 -2.0884E-01 -1.7964E-01 -1.6873E-01 -1.0013E-01 -9.0793E-02
-6.9607E-02 -6.2656E-02 -2.2764E-02 -1.4363E-02 -6.8763E-03 -5.2103E-03
5.0209E-04 4.2115E-03 5.8736E-03 1.0125E-02 2.3203E-02 2.4311E-02
3.0647E-02 3.1673E-02 5.1379E-02 5.2006E-02 5.8484E-02 5.9229E-02
6.2095E-02 6.3328E-02 7.3164E-02 7.3830E-02 1.4875E-01 1.5853E-01
1.7242E-01 1.8785E-01 2.4975E-01 2.8021E-01 2.9467E-01 3.2605E-01
3.4315E-01 3.6850E-01 3.8689E-01 4.1172E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 2.53E-09 2.57E-09 5.41E-09 9.25E-09 1.24E-08 1.17E-08 1.09E-08
1.60E-08
res: 1.20E-08 1.21E-08 9.67E-09 1.29E-08 1.49E-08 7.91E-09 3.73E-09
1.41E-08
res: 1.18E-08 9.21E-09 8.85E-09 1.50E-08 1.07E-08 2.91E-09 1.50E-08
3.93E-09
res: 1.48E-08 1.99E-08 1.44E-08 1.08E-08 1.85E-08 1.45E-08 2.97E-08
1.98E-08
res: 1.14E-08 1.18E-08 1.64E-08 2.24E-08 1.63E-08 1.99E-08 2.11E-08
5.90E-08
ene: -3.34E-01 -2.76E-01 -1.60E-01 -1.38E-01 -1.11E-01 -7.13E-02 -4.64E-02
-2.49E-02
ene: -1.60E-02 -1.30E-02 -8.41E-03 -2.28E-03 4.46E-03 1.16E-02 1.67E-02
1.91E-02
ene: 2.24E-02 2.61E-02 3.62E-02 3.99E-02 4.15E-02 5.27E-02 5.47E-02
5.79E-02
ene: 7.36E-02 7.96E-02 9.73E-02 1.24E-01 1.55E-01 1.93E-01 2.23E-01
2.54E-01
ene: 2.89E-01 2.98E-01 3.06E-01 3.31E-01 3.60E-01 3.76E-01 3.81E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10380
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3356E-01 -2.7558E-01 -1.5991E-01 -1.3810E-01 -1.1083E-01 -7.1296E-02
-4.6385E-02 -2.4869E-02 -1.6017E-02 -1.3038E-02 -8.4115E-03 -2.2774E-03
4.4569E-03 1.1646E-02 1.6747E-02 1.9128E-02 2.2398E-02 2.6114E-02
3.6192E-02 3.9945E-02 4.1477E-02 5.2678E-02 5.4681E-02 5.7929E-02
7.3632E-02 7.9572E-02 9.7282E-02 1.2433E-01 1.5524E-01 1.9273E-01
2.2295E-01 2.5432E-01 2.8851E-01 2.9775E-01 3.0646E-01 3.3124E-01
3.6016E-01 3.7621E-01 3.8063E-01 3.9972E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 2.64E-09 2.45E-09 3.20E-09 8.54E-09 1.18E-08 1.52E-08 1.65E-08
2.16E-08
res: 9.33E-09 1.30E-08 1.10E-08 1.26E-08 1.03E-08 1.27E-08 6.89E-09
1.13E-08
res: 1.27E-08 8.18E-09 1.03E-08 1.00E-08 1.43E-08 4.70E-09 4.68E-09
1.62E-08
res: 1.26E-08 1.84E-08 1.80E-08 1.15E-08 1.97E-08 1.59E-08 2.43E-08
1.36E-08
res: 1.88E-08 1.34E-08 1.77E-08 1.39E-08 1.99E-08 1.86E-08 2.11E-08
5.78E-07
ene: -3.28E-01 -2.73E-01 -1.90E-01 -1.53E-01 -9.08E-02 -5.98E-02 -4.19E-02
-2.74E-02
ene: -1.57E-02 -8.51E-03 -6.08E-03 -1.60E-03 3.59E-03 1.09E-02 1.62E-02
2.00E-02
ene: 2.33E-02 2.92E-02 3.45E-02 4.07E-02 4.14E-02 5.14E-02 5.50E-02
5.91E-02
ene: 7.08E-02 8.43E-02 1.04E-01 1.32E-01 1.50E-01 1.97E-01 2.34E-01
2.56E-01
ene: 2.72E-01 2.88E-01 3.05E-01 3.21E-01 3.50E-01 3.69E-01 3.80E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10392
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2755E-01 -2.7286E-01 -1.9028E-01 -1.5253E-01 -9.0846E-02 -5.9848E-02
-4.1855E-02 -2.7368E-02 -1.5708E-02 -8.5071E-03 -6.0811E-03 -1.6020E-03
3.5937E-03 1.0853E-02 1.6169E-02 2.0044E-02 2.3258E-02 2.9198E-02
3.4514E-02 4.0693E-02 4.1414E-02 5.1426E-02 5.5010E-02 5.9143E-02
7.0786E-02 8.4315E-02 1.0366E-01 1.3192E-01 1.5016E-01 1.9661E-01
2.3398E-01 2.5588E-01 2.7226E-01 2.8819E-01 3.0485E-01 3.2146E-01
3.4994E-01 3.6881E-01 3.7962E-01 4.0807E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 2.77E-09 2.59E-09 2.06E-09 5.55E-09 1.45E-08 1.90E-08 1.86E-08
2.18E-08
res: 1.08E-08 1.27E-08 1.26E-08 1.50E-08 6.77E-09 8.19E-09 1.58E-08
1.16E-08
res: 1.30E-08 9.04E-09 8.73E-09 8.63E-09 1.26E-08 7.24E-09 4.88E-09
1.65E-08
res: 1.52E-08 1.82E-08 2.37E-08 1.34E-08 2.21E-08 1.76E-08 8.87E-09
2.06E-08
res: 2.05E-08 1.98E-08 1.63E-08 1.46E-08 1.58E-08 1.88E-08 2.77E-08
1.08E-06
ene: -3.16E-01 -2.72E-01 -2.12E-01 -1.77E-01 -7.63E-02 -4.87E-02 -4.11E-02
-1.96E-02
ene: -1.42E-02 -8.74E-03 -4.61E-03 -3.12E-04 3.23E-03 1.26E-02 1.50E-02
2.12E-02
ene: 2.54E-02 3.15E-02 3.36E-02 3.87E-02 4.33E-02 5.01E-02 5.26E-02
6.06E-02
ene: 6.98E-02 8.10E-02 1.22E-01 1.46E-01 1.61E-01 2.00E-01 2.35E-01
2.47E-01
ene: 2.63E-01 2.80E-01 2.97E-01 3.03E-01 3.34E-01 3.59E-01 3.63E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10404
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1589E-01 -2.7202E-01 -2.1220E-01 -1.7698E-01 -7.6294E-02 -4.8655E-02
-4.1118E-02 -1.9606E-02 -1.4175E-02 -8.7410E-03 -4.6093E-03 -3.1175E-04
3.2266E-03 1.2567E-02 1.5041E-02 2.1195E-02 2.5406E-02 3.1493E-02
3.3612E-02 3.8696E-02 4.3315E-02 5.0060E-02 5.2558E-02 6.0564E-02
6.9774E-02 8.0986E-02 1.2151E-01 1.4593E-01 1.6147E-01 1.9975E-01
2.3524E-01 2.4665E-01 2.6257E-01 2.7989E-01 2.9732E-01 3.0257E-01
3.3367E-01 3.5864E-01 3.6331E-01 4.0860E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 2.77E-09 2.81E-09 2.44E-09 3.65E-09 1.73E-08 1.94E-08 1.83E-08
1.65E-08
res: 1.13E-08 1.44E-08 1.59E-08 1.79E-08 5.63E-09 5.88E-09 1.76E-08
1.53E-08
res: 1.28E-08 1.17E-08 6.13E-09 5.98E-09 1.02E-08 7.64E-09 1.02E-08
1.41E-08
res: 1.88E-08 2.17E-08 2.66E-08 1.62E-08 2.25E-08 1.42E-08 1.43E-08
1.49E-08
res: 1.79E-08 1.10E-08 2.12E-08 2.07E-08 1.42E-08 1.56E-08 4.18E-08
4.32E-05
ene: -3.00E-01 -2.82E-01 -2.14E-01 -1.99E-01 -6.68E-02 -5.78E-02 -2.35E-02
-1.39E-02
ene: -1.28E-02 -1.00E-02 -8.41E-03 -3.63E-03 7.13E-03 1.07E-02 1.91E-02
2.12E-02
ene: 2.85E-02 3.11E-02 3.45E-02 3.65E-02 4.52E-02 4.80E-02 5.21E-02
5.65E-02
ene: 7.11E-02 7.45E-02 1.52E-01 1.65E-01 1.75E-01 1.87E-01 2.34E-01
2.35E-01
ene: 2.62E-01 2.68E-01 2.76E-01 2.97E-01 3.20E-01 3.26E-01 3.96E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10416
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9969E-01 -2.8219E-01 -2.1421E-01 -1.9942E-01 -6.6767E-02 -5.7802E-02
-2.3466E-02 -1.3910E-02 -1.2764E-02 -1.0032E-02 -8.4128E-03 -3.6341E-03
7.1327E-03 1.0663E-02 1.9059E-02 2.1219E-02 2.8453E-02 3.1086E-02
3.4529E-02 3.6497E-02 4.5226E-02 4.8003E-02 5.2109E-02 5.6461E-02
7.1103E-02 7.4492E-02 1.5167E-01 1.6463E-01 1.7506E-01 1.8747E-01
2.3436E-01 2.3508E-01 2.6160E-01 2.6833E-01 2.7563E-01 2.9727E-01
3.1997E-01 3.2615E-01 3.9582E-01 4.1544E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 2.56E-09 3.00E-09 6.25E-09 1.11E-08 1.37E-08 1.27E-08 1.33E-08
1.47E-08
res: 1.60E-08 1.43E-08 1.40E-08 1.24E-08 1.03E-08 1.09E-08 8.56E-09
1.32E-08
res: 1.08E-08 1.48E-08 1.07E-08 1.24E-08 1.02E-08 1.18E-08 5.45E-09
7.60E-09
res: 1.54E-08 1.66E-08 1.58E-08 1.62E-08 2.04E-08 1.49E-08 1.56E-08
2.31E-08
res: 1.90E-08 1.88E-08 1.24E-08 1.08E-08 1.95E-08 1.45E-08 2.37E-08
1.27E-07
ene: -3.18E-01 -2.62E-01 -1.50E-01 -1.34E-01 -1.03E-01 -6.34E-02 -4.64E-02
-3.51E-02
ene: -3.41E-02 -2.02E-02 -1.46E-02 -2.36E-03 4.93E-03 1.07E-02 1.31E-02
1.54E-02
ene: 1.96E-02 2.14E-02 3.32E-02 4.14E-02 4.78E-02 5.00E-02 5.54E-02
5.80E-02
ene: 7.61E-02 8.40E-02 9.17E-02 1.07E-01 1.34E-01 1.80E-01 2.07E-01
2.35E-01
ene: 2.58E-01 2.77E-01 2.97E-01 3.15E-01 3.50E-01 3.71E-01 3.92E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10428
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1842E-01 -2.6182E-01 -1.5034E-01 -1.3385E-01 -1.0307E-01 -6.3401E-02
-4.6361E-02 -3.5108E-02 -3.4074E-02 -2.0167E-02 -1.4635E-02 -2.3641E-03
4.9335E-03 1.0704E-02 1.3056E-02 1.5377E-02 1.9590E-02 2.1434E-02
3.3211E-02 4.1440E-02 4.7785E-02 5.0024E-02 5.5362E-02 5.7954E-02
7.6070E-02 8.3997E-02 9.1658E-02 1.0688E-01 1.3391E-01 1.7986E-01
2.0732E-01 2.3468E-01 2.5798E-01 2.7651E-01 2.9686E-01 3.1498E-01
3.4994E-01 3.7123E-01 3.9152E-01 4.0839E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 2.73E-09 2.77E-09 3.63E-09 1.02E-08 1.28E-08 1.30E-08 1.84E-08
1.59E-08
res: 1.92E-08 1.61E-08 1.11E-08 1.28E-08 1.40E-08 1.10E-08 7.28E-09
1.57E-08
res: 8.62E-09 1.32E-08 1.16E-08 1.19E-08 9.58E-09 7.77E-09 7.62E-09
1.40E-08
res: 1.43E-08 1.36E-08 1.61E-08 1.71E-08 2.13E-08 1.77E-08 1.50E-08
1.75E-08
res: 2.16E-08 2.07E-08 1.61E-08 1.45E-08 1.58E-08 2.90E-08 9.64E-08
8.57E-07
ene: -3.13E-01 -2.59E-01 -1.78E-01 -1.45E-01 -8.31E-02 -6.47E-02 -4.06E-02
-3.67E-02
ene: -3.09E-02 -1.71E-02 -8.83E-03 -7.87E-04 4.84E-04 5.78E-03 1.50E-02
1.59E-02
ene: 2.20E-02 2.51E-02 3.34E-02 4.19E-02 4.67E-02 4.96E-02 5.42E-02
5.95E-02
ene: 7.22E-02 9.13E-02 1.01E-01 1.10E-01 1.42E-01 1.68E-01 1.91E-01
2.29E-01
ene: 2.55E-01 2.84E-01 3.10E-01 3.38E-01 3.50E-01 3.77E-01 3.89E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10440
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1255E-01 -2.5935E-01 -1.7815E-01 -1.4550E-01 -8.3118E-02 -6.4690E-02
-4.0634E-02 -3.6710E-02 -3.0924E-02 -1.7145E-02 -8.8272E-03 -7.8735E-04
4.8399E-04 5.7762E-03 1.5020E-02 1.5876E-02 2.1986E-02 2.5098E-02
3.3358E-02 4.1932E-02 4.6667E-02 4.9596E-02 5.4154E-02 5.9452E-02
7.2231E-02 9.1258E-02 1.0084E-01 1.0962E-01 1.4239E-01 1.6753E-01
1.9093E-01 2.2921E-01 2.5520E-01 2.8425E-01 3.1019E-01 3.3811E-01
3.5049E-01 3.7739E-01 3.8941E-01 4.0153E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 2.94E-09 3.01E-09 2.55E-09 6.82E-09 1.24E-08 1.62E-08 1.94E-08
1.77E-08
res: 1.84E-08 1.99E-08 1.29E-08 1.46E-08 1.25E-08 1.14E-08 8.28E-09
1.54E-08
res: 9.29E-09 1.37E-08 1.02E-08 1.14E-08 9.00E-09 9.24E-09 8.33E-09
1.42E-08
res: 1.77E-08 1.51E-08 1.25E-08 2.25E-08 1.57E-08 2.26E-08 1.79E-08
1.61E-08
res: 2.11E-08 2.23E-08 1.82E-08 1.26E-08 3.06E-08 4.81E-08 1.81E-06
7.42E-06
ene: -3.01E-01 -2.59E-01 -1.99E-01 -1.67E-01 -7.26E-02 -5.55E-02 -4.47E-02
-3.64E-02
ene: -2.32E-02 -1.35E-02 -7.37E-03 -1.17E-03 1.74E-04 5.55E-03 1.65E-02
1.83E-02
ene: 2.40E-02 2.95E-02 3.32E-02 4.08E-02 4.45E-02 4.60E-02 5.44E-02
6.02E-02
ene: 7.23E-02 8.90E-02 1.13E-01 1.26E-01 1.54E-01 1.61E-01 1.83E-01
2.09E-01
ene: 2.63E-01 2.82E-01 3.13E-01 3.31E-01 3.60E-01 3.83E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10452
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0119E-01 -2.5884E-01 -1.9872E-01 -1.6666E-01 -7.2561E-02 -5.5516E-02
-4.4734E-02 -3.6431E-02 -2.3174E-02 -1.3490E-02 -7.3695E-03 -1.1663E-03
1.7418E-04 5.5463E-03 1.6500E-02 1.8289E-02 2.3971E-02 2.9491E-02
3.3235E-02 4.0777E-02 4.4458E-02 4.6021E-02 5.4378E-02 6.0162E-02
7.2253E-02 8.8965E-02 1.1324E-01 1.2573E-01 1.5405E-01 1.6081E-01
1.8341E-01 2.0905E-01 2.6304E-01 2.8247E-01 3.1301E-01 3.3112E-01
3.6014E-01 3.8258E-01 3.9456E-01 4.0394E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 2.84E-09 2.95E-09 2.93E-09 4.38E-09 1.44E-08 1.64E-08 1.81E-08
1.94E-08
res: 1.73E-08 1.80E-08 1.77E-08 1.64E-08 8.50E-09 8.25E-09 1.02E-08
1.39E-08
res: 1.15E-08 9.35E-09 1.38E-08 1.31E-08 9.57E-09 1.16E-08 8.76E-09
9.96E-09
res: 1.91E-08 1.90E-08 1.33E-08 1.47E-08 2.19E-08 1.87E-08 1.90E-08
1.88E-08
res: 1.99E-08 1.87E-08 1.74E-08 1.65E-08 1.28E-08 9.85E-09 2.39E-07
8.08E-06
ene: -2.85E-01 -2.69E-01 -2.01E-01 -1.87E-01 -6.61E-02 -5.93E-02 -3.69E-02
-3.46E-02
ene: -2.15E-02 -1.57E-02 -7.08E-03 -4.79E-03 4.91E-03 7.71E-03 1.93E-02
2.13E-02
ene: 2.66E-02 3.07E-02 3.41E-02 3.79E-02 4.12E-02 4.31E-02 5.56E-02
5.80E-02
ene: 7.55E-02 8.13E-02 1.25E-01 1.39E-01 1.55E-01 1.71E-01 1.93E-01
1.95E-01
ene: 2.64E-01 2.68E-01 2.93E-01 3.24E-01 3.54E-01 3.75E-01 4.00E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10464
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8549E-01 -2.6866E-01 -2.0081E-01 -1.8717E-01 -6.6132E-02 -5.9285E-02
-3.6872E-02 -3.4639E-02 -2.1494E-02 -1.5727E-02 -7.0813E-03 -4.7856E-03
4.9058E-03 7.7139E-03 1.9288E-02 2.1300E-02 2.6603E-02 3.0718E-02
3.4107E-02 3.7900E-02 4.1222E-02 4.3073E-02 5.5566E-02 5.8023E-02
7.5515E-02 8.1340E-02 1.2462E-01 1.3858E-01 1.5486E-01 1.7056E-01
1.9346E-01 1.9548E-01 2.6435E-01 2.6814E-01 2.9334E-01 3.2450E-01
3.5360E-01 3.7545E-01 3.9961E-01 4.1244E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 2.80E-09 3.56E-09 9.21E-09 8.11E-09 1.24E-08 1.32E-08 1.26E-08
1.88E-08
res: 1.82E-08 1.51E-08 1.26E-08 1.74E-08 1.32E-08 1.10E-08 1.52E-08
1.32E-08
res: 1.56E-08 1.46E-08 1.16E-08 1.22E-08 9.56E-09 1.44E-08 6.07E-09
6.71E-09
res: 1.35E-08 1.31E-08 1.37E-08 1.55E-08 1.77E-08 2.67E-08 1.72E-08
1.40E-08
res: 1.85E-08 1.63E-08 2.16E-08 1.41E-08 1.52E-08 1.78E-08 8.30E-07
4.27E-06
ene: -2.89E-01 -2.35E-01 -1.47E-01 -1.39E-01 -9.18E-02 -8.04E-02 -6.97E-02
-4.24E-02
ene: -3.18E-02 -1.45E-02 -1.21E-02 -1.99E-04 4.88E-03 6.81E-03 1.20E-02
1.46E-02
ene: 1.85E-02 2.35E-02 3.16E-02 4.26E-02 4.50E-02 4.80E-02 5.60E-02
5.86E-02
ene: 7.24E-02 7.79E-02 8.49E-02 1.03E-01 1.12E-01 1.55E-01 2.00E-01
2.06E-01
ene: 2.28E-01 2.47E-01 2.65E-01 2.93E-01 3.15E-01 3.60E-01 4.07E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10476
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8881E-01 -2.3516E-01 -1.4674E-01 -1.3859E-01 -9.1751E-02 -8.0449E-02
-6.9743E-02 -4.2427E-02 -3.1836E-02 -1.4519E-02 -1.2102E-02 -1.9931E-04
4.8778E-03 6.8104E-03 1.2017E-02 1.4592E-02 1.8539E-02 2.3454E-02
3.1584E-02 4.2623E-02 4.4964E-02 4.8009E-02 5.6001E-02 5.8590E-02
7.2401E-02 7.7918E-02 8.4904E-02 1.0258E-01 1.1225E-01 1.5491E-01
2.0041E-01 2.0618E-01 2.2832E-01 2.4691E-01 2.6468E-01 2.9298E-01
3.1477E-01 3.5978E-01 4.0719E-01 4.1827E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 2.94E-09 3.51E-09 5.33E-09 9.57E-09 8.23E-09 1.23E-08 1.80E-08
1.47E-08
res: 1.96E-08 1.59E-08 1.25E-08 2.04E-08 1.46E-08 1.14E-08 1.42E-08
1.35E-08
res: 1.14E-08 1.25E-08 1.22E-08 9.86E-09 1.13E-08 1.21E-08 1.02E-08
9.89E-09
res: 1.31E-08 1.23E-08 1.21E-08 1.38E-08 1.90E-08 2.59E-08 1.88E-08
1.64E-08
res: 1.89E-08 1.46E-08 1.96E-08 1.87E-08 1.26E-08 1.35E-08 1.49E-08
1.06E-07
ene: -2.83E-01 -2.33E-01 -1.59E-01 -1.47E-01 -9.49E-02 -8.38E-02 -5.91E-02
-4.53E-02
ene: -2.88E-02 -1.42E-02 -9.03E-03 1.90E-04 1.07E-03 3.23E-03 1.47E-02
1.61E-02
ene: 2.09E-02 2.40E-02 3.18E-02 4.18E-02 4.55E-02 4.91E-02 5.45E-02
5.74E-02
ene: 6.86E-02 7.98E-02 9.02E-02 1.06E-01 1.18E-01 1.62E-01 1.86E-01
1.95E-01
ene: 2.31E-01 2.73E-01 2.80E-01 3.14E-01 3.28E-01 3.40E-01 3.83E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10488
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8324E-01 -2.3320E-01 -1.5909E-01 -1.4677E-01 -9.4851E-02 -8.3768E-02
-5.9144E-02 -4.5280E-02 -2.8753E-02 -1.4177E-02 -9.0258E-03 1.8989E-04
1.0744E-03 3.2336E-03 1.4697E-02 1.6091E-02 2.0856E-02 2.4028E-02
3.1789E-02 4.1804E-02 4.5452E-02 4.9105E-02 5.4520E-02 5.7411E-02
6.8557E-02 7.9795E-02 9.0168E-02 1.0610E-01 1.1772E-01 1.6155E-01
1.8614E-01 1.9497E-01 2.3130E-01 2.7286E-01 2.7981E-01 3.1361E-01
3.2810E-01 3.4010E-01 3.8293E-01 4.1918E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 3.06E-09 3.61E-09 3.55E-09 8.69E-09 6.64E-09 1.20E-08 1.49E-08
1.81E-08
res: 1.84E-08 2.01E-08 1.31E-08 1.97E-08 1.36E-08 1.35E-08 1.14E-08
1.51E-08
res: 1.06E-08 1.13E-08 1.22E-08 9.64E-09 1.22E-08 1.23E-08 1.04E-08
1.41E-08
res: 1.30E-08 1.29E-08 1.12E-08 1.09E-08 2.15E-08 2.03E-08 2.00E-08
2.12E-08
res: 1.77E-08 1.96E-08 2.02E-08 1.35E-08 1.36E-08 1.44E-08 1.89E-08
1.86E-07
ene: -2.73E-01 -2.33E-01 -1.75E-01 -1.55E-01 -9.97E-02 -8.57E-02 -5.21E-02
-4.25E-02
ene: -3.22E-02 -1.35E-02 -3.50E-03 -2.26E-03 2.28E-04 1.93E-03 1.45E-02
1.91E-02
ene: 2.39E-02 2.63E-02 3.05E-02 3.89E-02 4.59E-02 4.74E-02 5.44E-02
5.71E-02
ene: 6.72E-02 7.71E-02 9.64E-02 1.04E-01 1.33E-01 1.65E-01 1.86E-01
1.93E-01
ene: 2.44E-01 2.88E-01 3.00E-01 3.09E-01 3.34E-01 3.58E-01 3.74E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10500
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7254E-01 -2.3331E-01 -1.7524E-01 -1.5499E-01 -9.9721E-02 -8.5669E-02
-5.2076E-02 -4.2493E-02 -3.2183E-02 -1.3502E-02 -3.5046E-03 -2.2608E-03
2.2760E-04 1.9269E-03 1.4455E-02 1.9107E-02 2.3864E-02 2.6326E-02
3.0496E-02 3.8902E-02 4.5946E-02 4.7445E-02 5.4355E-02 5.7080E-02
6.7203E-02 7.7064E-02 9.6417E-02 1.0432E-01 1.3294E-01 1.6542E-01
1.8597E-01 1.9266E-01 2.4379E-01 2.8833E-01 2.9951E-01 3.0943E-01
3.3388E-01 3.5830E-01 3.7388E-01 3.9537E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 3.21E-09 3.48E-09 4.51E-09 6.51E-09 8.28E-09 1.03E-08 1.37E-08
1.51E-08
res: 2.33E-08 2.30E-08 1.65E-08 1.47E-08 1.16E-08 1.15E-08 1.19E-08
1.16E-08
res: 1.37E-08 1.34E-08 1.08E-08 9.66E-09 1.32E-08 1.23E-08 1.04E-08
1.15E-08
res: 1.33E-08 1.35E-08 1.05E-08 1.00E-08 2.08E-08 2.01E-08 1.87E-08
2.09E-08
res: 1.80E-08 2.01E-08 1.38E-08 1.54E-08 1.62E-08 1.84E-08 1.96E-08
9.79E-08
ene: -2.58E-01 -2.42E-01 -1.77E-01 -1.68E-01 -9.71E-02 -9.08E-02 -4.91E-02
-4.37E-02
ene: -2.84E-02 -1.99E-02 -3.03E-03 -2.35E-03 3.69E-03 6.32E-03 1.44E-02
2.15E-02
ene: 2.39E-02 2.53E-02 3.09E-02 3.53E-02 4.55E-02 4.58E-02 5.55E-02
5.69E-02
ene: 6.88E-02 7.28E-02 9.93E-02 1.02E-01 1.46E-01 1.55E-01 2.03E-01
2.14E-01
ene: 2.53E-01 2.66E-01 3.00E-01 3.20E-01 3.33E-01 3.51E-01 3.83E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10512
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5789E-01 -2.4246E-01 -1.7749E-01 -1.6763E-01 -9.7134E-02 -9.0833E-02
-4.9065E-02 -4.3658E-02 -2.8433E-02 -1.9936E-02 -3.0308E-03 -2.3500E-03
3.6882E-03 6.3243E-03 1.4363E-02 2.1496E-02 2.3905E-02 2.5290E-02
3.0880E-02 3.5314E-02 4.5489E-02 4.5760E-02 5.5460E-02 5.6901E-02
6.8809E-02 7.2776E-02 9.9293E-02 1.0154E-01 1.4604E-01 1.5467E-01
2.0329E-01 2.1398E-01 2.5299E-01 2.6579E-01 3.0004E-01 3.2011E-01
3.3313E-01 3.5136E-01 3.8335E-01 3.9799E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 3.35E-09 3.87E-09 6.03E-09 7.81E-09 1.09E-08 1.31E-08 1.77E-08
1.91E-08
res: 1.84E-08 1.61E-08 1.86E-08 1.81E-08 1.16E-08 1.61E-08 1.47E-08
1.70E-08
res: 1.68E-08 1.28E-08 1.57E-08 1.34E-08 1.05E-08 1.62E-08 5.40E-09
7.28E-09
res: 1.01E-08 9.67E-09 1.06E-08 1.35E-08 2.37E-08 2.91E-08 1.98E-08
1.87E-08
res: 1.76E-08 1.58E-08 1.71E-08 1.51E-08 1.66E-08 1.55E-08 1.27E-08
1.55E-08
ene: -2.46E-01 -1.98E-01 -1.94E-01 -1.57E-01 -9.27E-02 -8.88E-02 -5.73E-02
-3.56E-02
ene: -3.06E-02 -2.24E-02 -6.73E-03 -1.93E-03 7.72E-03 1.01E-02 1.58E-02
1.78E-02
ene: 2.00E-02 2.72E-02 3.81E-02 4.26E-02 4.53E-02 4.76E-02 5.63E-02
5.92E-02
ene: 6.33E-02 6.69E-02 7.14E-02 7.57E-02 1.21E-01 1.32E-01 1.81E-01
1.97E-01
ene: 2.09E-01 2.15E-01 2.80E-01 3.07E-01 3.23E-01 3.30E-01 3.58E-01
3.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10524
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4629E-01 -1.9840E-01 -1.9371E-01 -1.5677E-01 -9.2708E-02 -8.8831E-02
-5.7277E-02 -3.5581E-02 -3.0554E-02 -2.2421E-02 -6.7277E-03 -1.9329E-03
7.7249E-03 1.0147E-02 1.5780E-02 1.7760E-02 1.9996E-02 2.7203E-02
3.8066E-02 4.2602E-02 4.5297E-02 4.7620E-02 5.6267E-02 5.9232E-02
6.3345E-02 6.6879E-02 7.1403E-02 7.5749E-02 1.2117E-01 1.3237E-01
1.8116E-01 1.9708E-01 2.0869E-01 2.1538E-01 2.7954E-01 3.0693E-01
3.2330E-01 3.3048E-01 3.5778E-01 3.6944E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 3.31E-09 4.49E-09 5.84E-09 7.91E-09 7.77E-09 1.19E-08 1.60E-08
1.51E-08
res: 1.82E-08 1.62E-08 1.87E-08 1.58E-08 1.83E-08 1.44E-08 1.40E-08
1.52E-08
res: 1.42E-08 1.10E-08 1.42E-08 1.29E-08 1.27E-08 1.48E-08 8.26E-09
9.48E-09
res: 1.27E-08 1.02E-08 1.01E-08 1.27E-08 2.31E-08 2.59E-08 2.04E-08
1.68E-08
res: 1.73E-08 1.86E-08 1.62E-08 1.71E-08 1.42E-08 2.39E-08 1.94E-08
2.92E-07
ene: -2.41E-01 -1.97E-01 -1.90E-01 -1.59E-01 -1.04E-01 -9.40E-02 -5.76E-02
-4.70E-02
ene: -3.10E-02 -1.65E-02 -7.16E-03 9.87E-04 3.61E-03 4.57E-03 1.69E-02
1.93E-02
ene: 2.02E-02 2.78E-02 3.56E-02 4.24E-02 4.65E-02 4.95E-02 5.65E-02
5.72E-02
ene: 6.33E-02 6.45E-02 6.98E-02 7.24E-02 1.32E-01 1.54E-01 1.89E-01
2.11E-01
ene: 2.18E-01 2.27E-01 2.63E-01 2.88E-01 3.26E-01 3.53E-01 3.67E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10536
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4127E-01 -1.9720E-01 -1.9005E-01 -1.5910E-01 -1.0410E-01 -9.3964E-02
-5.7632E-02 -4.7031E-02 -3.0993E-02 -1.6531E-02 -7.1583E-03 9.8675E-04
3.6069E-03 4.5681E-03 1.6857E-02 1.9345E-02 2.0160E-02 2.7832E-02
3.5596E-02 4.2438E-02 4.6540E-02 4.9522E-02 5.6454E-02 5.7195E-02
6.3311E-02 6.4490E-02 6.9761E-02 7.2392E-02 1.3228E-01 1.5361E-01
1.8866E-01 2.1084E-01 2.1789E-01 2.2743E-01 2.6318E-01 2.8774E-01
3.2618E-01 3.5313E-01 3.6747E-01 3.9630E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 3.48E-09 5.19E-09 5.60E-09 7.65E-09 5.99E-09 9.99E-09 9.26E-09
1.35E-08
res: 2.13E-08 1.83E-08 1.70E-08 1.86E-08 1.45E-08 1.46E-08 1.26E-08
1.29E-08
res: 1.37E-08 1.25E-08 1.25E-08 1.29E-08 1.37E-08 1.21E-08 1.17E-08
1.03E-08
res: 1.17E-08 1.01E-08 1.00E-08 1.20E-08 2.25E-08 2.24E-08 1.82E-08
2.05E-08
res: 1.84E-08 1.75E-08 1.58E-08 1.61E-08 1.54E-08 1.72E-08 5.12E-08
1.01E-07
ene: -2.32E-01 -1.98E-01 -1.84E-01 -1.64E-01 -1.13E-01 -9.92E-02 -7.23E-02
-6.04E-02
ene: -2.30E-02 -9.56E-03 -6.11E-03 -1.24E-03 3.82E-04 2.82E-03 1.42E-02
1.81E-02
ene: 2.36E-02 2.76E-02 3.35E-02 3.93E-02 4.81E-02 5.19E-02 5.38E-02
5.78E-02
ene: 6.15E-02 6.32E-02 6.93E-02 7.19E-02 1.49E-01 1.75E-01 2.02E-01
2.13E-01
ene: 2.28E-01 2.56E-01 2.66E-01 2.86E-01 3.42E-01 3.45E-01 3.83E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10548
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3173E-01 -1.9806E-01 -1.8376E-01 -1.6414E-01 -1.1271E-01 -9.9232E-02
-7.2322E-02 -6.0394E-02 -2.2979E-02 -9.5594E-03 -6.1080E-03 -1.2371E-03
3.8177E-04 2.8213E-03 1.4155E-02 1.8096E-02 2.3610E-02 2.7565E-02
3.3485E-02 3.9273E-02 4.8110E-02 5.1941E-02 5.3751E-02 5.7848E-02
6.1531E-02 6.3168E-02 6.9306E-02 7.1852E-02 1.4893E-01 1.7544E-01
2.0152E-01 2.1306E-01 2.2802E-01 2.5634E-01 2.6648E-01 2.8578E-01
3.4159E-01 3.4511E-01 3.8310E-01 3.8482E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 4.12E-09 4.88E-09 5.97E-09 7.44E-09 5.61E-09 7.83E-09 8.41E-09
1.10E-08
res: 2.25E-08 2.08E-08 1.87E-08 1.61E-08 1.30E-08 1.37E-08 1.28E-08
1.23E-08
res: 1.38E-08 1.42E-08 1.15E-08 1.29E-08 1.35E-08 1.24E-08 1.19E-08
1.29E-08
res: 1.06E-08 1.06E-08 1.14E-08 1.22E-08 2.16E-08 2.12E-08 1.97E-08
1.87E-08
res: 2.05E-08 1.77E-08 2.11E-08 2.08E-08 1.56E-08 1.43E-08 5.23E-08
1.85E-07
ene: -2.19E-01 -2.06E-01 -1.76E-01 -1.70E-01 -1.13E-01 -1.05E-01 -8.02E-02
-7.34E-02
ene: -1.52E-02 -1.01E-02 -4.36E-03 -2.96E-03 2.64E-03 6.07E-03 9.08E-03
1.32E-02
ene: 2.71E-02 2.85E-02 3.20E-02 3.46E-02 4.98E-02 5.13E-02 5.53E-02
5.79E-02
ene: 6.07E-02 6.20E-02 7.02E-02 7.14E-02 1.65E-01 1.81E-01 1.97E-01
2.18E-01
ene: 2.48E-01 2.70E-01 2.93E-01 3.10E-01 3.30E-01 3.51E-01 3.68E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10560
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1899E-01 -2.0598E-01 -1.7637E-01 -1.6974E-01 -1.1306E-01 -1.0543E-01
-8.0231E-02 -7.3409E-02 -1.5219E-02 -1.0149E-02 -4.3613E-03 -2.9597E-03
2.6399E-03 6.0696E-03 9.0845E-03 1.3236E-02 2.7108E-02 2.8452E-02
3.1976E-02 3.4603E-02 4.9773E-02 5.1305E-02 5.5263E-02 5.7857E-02
6.0655E-02 6.1953E-02 7.0245E-02 7.1390E-02 1.6477E-01 1.8123E-01
1.9746E-01 2.1772E-01 2.4753E-01 2.7012E-01 2.9273E-01 3.1019E-01
3.2959E-01 3.5129E-01 3.6825E-01 3.7300E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 2.54E-09 2.57E-09 6.81E-09 9.04E-09 1.20E-08 1.35E-08 1.23E-08
1.40E-08
res: 1.11E-08 9.38E-09 1.53E-08 1.42E-08 1.41E-08 6.48E-09 7.42E-09
1.26E-08
res: 1.16E-08 1.04E-08 1.13E-08 1.20E-08 1.41E-08 1.01E-08 4.39E-09
1.13E-08
res: 1.57E-08 1.64E-08 1.77E-08 2.24E-08 1.17E-08 1.27E-08 2.73E-08
2.28E-08
res: 1.66E-08 1.51E-08 1.33E-08 1.86E-08 1.79E-08 1.78E-08 1.89E-08
1.51E-08
ene: -3.18E-01 -2.98E-01 -1.50E-01 -1.41E-01 -1.05E-01 -9.08E-02 -3.44E-02
-2.83E-02
ene: -1.10E-02 -8.06E-03 -6.94E-03 -2.80E-03 8.82E-03 1.39E-02 1.42E-02
1.66E-02
ene: 1.97E-02 2.15E-02 3.48E-02 3.71E-02 4.69E-02 5.31E-02 5.55E-02
5.90E-02
ene: 7.42E-02 7.94E-02 1.08E-01 1.32E-01 1.47E-01 1.70E-01 2.44E-01
2.62E-01
ene: 2.90E-01 2.99E-01 3.13E-01 3.32E-01 3.44E-01 3.55E-01 3.71E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10572
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1805E-01 -2.9831E-01 -1.5000E-01 -1.4070E-01 -1.0545E-01 -9.0754E-02
-3.4382E-02 -2.8252E-02 -1.0959E-02 -8.0578E-03 -6.9433E-03 -2.7994E-03
8.8175E-03 1.3867E-02 1.4245E-02 1.6582E-02 1.9719E-02 2.1455E-02
3.4796E-02 3.7058E-02 4.6861E-02 5.3116E-02 5.5517E-02 5.9043E-02
7.4170E-02 7.9412E-02 1.0794E-01 1.3200E-01 1.4678E-01 1.7021E-01
2.4436E-01 2.6196E-01 2.8967E-01 2.9874E-01 3.1292E-01 3.3212E-01
3.4412E-01 3.5549E-01 3.7120E-01 3.8285E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 2.52E-09 2.54E-09 4.48E-09 6.01E-09 1.59E-08 1.80E-08 1.72E-08
1.86E-08
res: 1.03E-08 1.16E-08 1.29E-08 1.32E-08 9.48E-09 7.52E-09 1.26E-08
1.14E-08
res: 1.18E-08 8.42E-09 1.14E-08 1.14E-08 1.16E-08 5.39E-09 7.71E-09
1.38E-08
res: 1.69E-08 1.56E-08 1.89E-08 2.21E-08 1.17E-08 1.30E-08 2.51E-08
2.28E-08
res: 1.45E-08 1.65E-08 1.74E-08 1.70E-08 1.92E-08 3.23E-08 7.76E-08
1.52E-06
ene: -3.12E-01 -2.94E-01 -1.81E-01 -1.67E-01 -7.84E-02 -6.74E-02 -3.48E-02
-3.15E-02
ene: -1.21E-02 -8.77E-03 -3.19E-03 -1.76E-03 7.31E-03 1.14E-02 1.59E-02
1.91E-02
ene: 2.21E-02 2.43E-02 3.43E-02 3.67E-02 4.76E-02 5.24E-02 5.46E-02
5.95E-02
ene: 7.87E-02 8.68E-02 1.11E-01 1.30E-01 1.54E-01 1.76E-01 2.34E-01
2.53E-01
ene: 2.74E-01 2.87E-01 3.07E-01 3.17E-01 3.50E-01 3.72E-01 3.82E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10584
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1245E-01 -2.9356E-01 -1.8109E-01 -1.6718E-01 -7.8431E-02 -6.7386E-02
-3.4816E-02 -3.1538E-02 -1.2134E-02 -8.7681E-03 -3.1877E-03 -1.7604E-03
7.3050E-03 1.1405E-02 1.5926E-02 1.9078E-02 2.2096E-02 2.4283E-02
3.4347E-02 3.6677E-02 4.7649E-02 5.2418E-02 5.4589E-02 5.9505E-02
7.8720E-02 8.6799E-02 1.1139E-01 1.3011E-01 1.5432E-01 1.7638E-01
2.3362E-01 2.5278E-01 2.7394E-01 2.8663E-01 3.0719E-01 3.1695E-01
3.5042E-01 3.7181E-01 3.8196E-01 4.0147E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.3952E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1234E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 14 -185.98912192890 8.418E-06 4.320E-05 9.570E-02 5.269E-04
1.070E-02
scprqt: <Vxc>= -4.6904679E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane

scfcge: actual 14-4-off 9.8754E-01 -1.859891219289E+02 5.3224E-03, end=4
scfcge:

ITER STEP NUMBER 15
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 5.27E-10 2.74E-09 6.85E-09 1.73E-09 1.39E-08 1.73E-08 1.83E-08
1.91E-08
res: 1.76E-08 2.12E-08 1.95E-08 8.40E-09 2.09E-08 7.42E-09 1.08E-08
3.14E-09
res: 1.75E-08 5.42E-09 5.82E-09 6.68E-09 6.56E-09 6.58E-09 4.36E-09
1.02E-09
res: 1.77E-08 1.30E-08 1.61E-08 1.92E-08 2.42E-08 2.76E-08 1.66E-08
1.07E-08
res: 1.01E-08 1.17E-08 1.26E-08 1.02E-08 6.74E-09 6.11E-09 7.65E-09
2.57E-06
ene: -3.50E-01 -2.36E-01 -1.71E-01 -1.53E-01 -9.95E-02 -8.70E-02 -3.31E-02
-1.89E-02
ene: -1.71E-02 -1.63E-02 -1.10E-02 -2.77E-03 -8.13E-04 5.39E-03 1.59E-02
2.30E-02
ene: 2.45E-02 3.05E-02 3.90E-02 4.22E-02 4.53E-02 4.89E-02 5.36E-02
5.95E-02
ene: 6.82E-02 8.75E-02 8.98E-02 9.62E-02 1.55E-01 1.83E-01 2.20E-01
2.68E-01
ene: 2.94E-01 3.13E-01 3.18E-01 3.20E-01 3.74E-01 3.83E-01 3.94E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10764
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4957E-01 -2.3566E-01 -1.7054E-01 -1.5308E-01 -9.9474E-02 -8.6969E-02
-3.3067E-02 -1.8924E-02 -1.7134E-02 -1.6326E-02 -1.0958E-02 -2.7735E-03
-8.1287E-04 5.3898E-03 1.5919E-02 2.3036E-02 2.4482E-02 3.0488E-02
3.9001E-02 4.2218E-02 4.5262E-02 4.8867E-02 5.3641E-02 5.9543E-02
6.8208E-02 8.7500E-02 8.9827E-02 9.6171E-02 1.5512E-01 1.8306E-01
2.1964E-01 2.6788E-01 2.9406E-01 3.1307E-01 3.1769E-01 3.1986E-01
3.7367E-01 3.8306E-01 3.9382E-01 4.0794E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 5.65E-10 2.26E-09 2.96E-09 6.78E-09 1.79E-08 1.35E-08 1.51E-08
1.60E-08
res: 1.60E-08 1.63E-08 1.77E-08 1.40E-08 1.81E-08 1.27E-08 1.26E-08
1.00E-08
res: 1.19E-08 4.46E-09 6.89E-09 8.55E-09 8.52E-09 6.69E-09 3.29E-09
3.51E-09
res: 1.44E-08 1.32E-08 1.45E-08 1.75E-08 2.57E-08 2.59E-08 1.70E-08
1.13E-08
res: 9.26E-09 1.22E-08 8.91E-09 1.49E-08 9.09E-09 4.99E-09 1.03E-08
4.72E-08
ene: -3.43E-01 -2.46E-01 -1.77E-01 -1.57E-01 -1.01E-01 -6.70E-02 -4.94E-02
-2.02E-02
ene: -1.85E-02 -8.10E-03 -5.07E-03 -1.52E-03 -5.09E-05 5.83E-03 1.59E-02
2.35E-02
ene: 2.53E-02 2.98E-02 3.48E-02 4.18E-02 4.41E-02 4.72E-02 5.44E-02
5.73E-02
ene: 6.64E-02 8.07E-02 9.98E-02 1.03E-01 1.78E-01 2.02E-01 2.12E-01
2.71E-01
ene: 2.90E-01 3.03E-01 3.12E-01 3.19E-01 3.50E-01 3.75E-01 3.98E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10776
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4326E-01 -2.4570E-01 -1.7726E-01 -1.5708E-01 -1.0057E-01 -6.6961E-02
-4.9401E-02 -2.0226E-02 -1.8485E-02 -8.1034E-03 -5.0745E-03 -1.5150E-03
-5.0885E-05 5.8345E-03 1.5894E-02 2.3521E-02 2.5342E-02 2.9815E-02
3.4803E-02 4.1840E-02 4.4111E-02 4.7189E-02 5.4438E-02 5.7319E-02
6.6403E-02 8.0694E-02 9.9786E-02 1.0262E-01 1.7804E-01 2.0210E-01
2.1184E-01 2.7078E-01 2.9030E-01 3.0347E-01 3.1199E-01 3.1895E-01
3.5011E-01 3.7526E-01 3.9789E-01 4.0854E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 6.06E-10 1.36E-09 3.36E-09 9.07E-09 1.12E-08 1.34E-08 1.99E-08
1.58E-08
res: 1.56E-08 1.59E-08 1.84E-08 1.52E-08 1.41E-08 1.78E-08 1.52E-08
1.33E-08
res: 8.02E-09 8.13E-09 7.49E-09 1.06E-08 6.25E-09 8.81E-09 2.75E-09
3.03E-09
res: 9.26E-09 5.56E-09 2.15E-08 1.72E-08 1.61E-08 2.53E-08 1.94E-08
1.18E-08
res: 1.02E-08 1.11E-08 1.09E-08 1.49E-08 1.21E-08 5.90E-09 9.05E-09
8.82E-09
ene: -3.31E-01 -2.66E-01 -1.78E-01 -1.56E-01 -1.09E-01 -7.30E-02 -3.57E-02
-1.89E-02
ene: -1.72E-02 -6.30E-03 -2.58E-03 -1.06E-03 1.75E-03 1.01E-02 1.66E-02
2.17E-02
ene: 2.72E-02 2.84E-02 3.15E-02 3.98E-02 4.22E-02 4.63E-02 5.51E-02
5.58E-02
ene: 6.43E-02 7.14E-02 1.18E-01 1.22E-01 1.91E-01 2.03E-01 2.37E-01
2.74E-01
ene: 2.77E-01 2.98E-01 3.03E-01 3.19E-01 3.29E-01 3.65E-01 3.90E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10788
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3087E-01 -2.6630E-01 -1.7824E-01 -1.5648E-01 -1.0876E-01 -7.2991E-02
-3.5738E-02 -1.8853E-02 -1.7157E-02 -6.2978E-03 -2.5831E-03 -1.0560E-03
1.7541E-03 1.0059E-02 1.6583E-02 2.1717E-02 2.7174E-02 2.8358E-02
3.1536E-02 3.9831E-02 4.2213E-02 4.6316E-02 5.5131E-02 5.5764E-02
6.4288E-02 7.1396E-02 1.1756E-01 1.2202E-01 1.9118E-01 2.0262E-01
2.3689E-01 2.7410E-01 2.7690E-01 2.9772E-01 3.0293E-01 3.1896E-01
3.2874E-01 3.6477E-01 3.8991E-01 3.9454E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 6.52E-10 8.40E-10 5.60E-09 8.24E-09 8.15E-09 9.52E-09 2.10E-08
1.76E-08
res: 1.77E-08 1.69E-08 1.76E-08 1.60E-08 1.25E-08 1.77E-08 1.70E-08
1.31E-08
res: 1.09E-08 1.05E-08 7.98E-09 9.51E-09 6.56E-09 7.40E-09 1.85E-09
2.43E-09
res: 5.28E-09 2.98E-09 1.68E-08 2.48E-08 1.60E-08 2.31E-08 1.51E-08
1.40E-08
res: 1.11E-08 1.12E-08 1.43E-08 1.61E-08 1.17E-08 7.25E-09 9.17E-09
8.54E-09
ene: -3.13E-01 -2.91E-01 -1.71E-01 -1.61E-01 -1.06E-01 -9.25E-02 -1.87E-02
-1.57E-02
ene: -1.45E-02 -1.20E-02 -1.71E-03 2.38E-04 7.76E-03 1.08E-02 1.64E-02
1.78E-02
ene: 2.72E-02 2.83E-02 3.34E-02 3.66E-02 4.20E-02 4.36E-02 5.61E-02
5.66E-02
ene: 6.31E-02 6.52E-02 1.45E-01 1.49E-01 1.69E-01 1.88E-01 2.64E-01
2.75E-01
ene: 2.85E-01 2.94E-01 2.97E-01 3.14E-01 3.38E-01 3.57E-01 3.66E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10800
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1295E-01 -2.9060E-01 -1.7106E-01 -1.6147E-01 -1.0644E-01 -9.2540E-02
-1.8706E-02 -1.5671E-02 -1.4549E-02 -1.2023E-02 -1.7057E-03 2.3780E-04
7.7633E-03 1.0817E-02 1.6439E-02 1.7831E-02 2.7244E-02 2.8278E-02
3.3404E-02 3.6623E-02 4.1967E-02 4.3618E-02 5.6107E-02 5.6576E-02
6.3051E-02 6.5180E-02 1.4486E-01 1.4908E-01 1.6911E-01 1.8804E-01
2.6412E-01 2.7520E-01 2.8546E-01 2.9363E-01 2.9714E-01 3.1375E-01
3.3768E-01 3.5718E-01 3.6593E-01 3.7867E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 6.96E-10 3.24E-09 7.63E-09 4.32E-09 1.64E-08 1.20E-08 1.94E-08
2.05E-08
res: 1.94E-08 1.98E-08 2.06E-08 1.58E-08 9.40E-09 1.09E-08 2.07E-08
2.20E-08
res: 6.12E-09 1.06E-08 1.12E-08 7.66E-09 1.05E-08 3.22E-09 2.67E-09
5.51E-09
res: 1.63E-08 1.91E-08 1.33E-08 2.18E-08 2.20E-08 2.32E-08 2.83E-08
1.67E-08
res: 1.68E-08 6.39E-09 1.39E-08 8.49E-09 1.22E-08 8.97E-09 8.57E-09
2.72E-08
ene: -3.34E-01 -2.23E-01 -1.59E-01 -1.46E-01 -9.50E-02 -7.96E-02 -4.78E-02
-3.89E-02
ene: -2.76E-02 -1.52E-02 -8.81E-03 -3.43E-03 6.39E-03 8.04E-03 1.22E-02
1.89E-02
ene: 2.17E-02 2.78E-02 3.40E-02 3.73E-02 4.15E-02 4.81E-02 5.65E-02
6.00E-02
ene: 7.16E-02 8.31E-02 8.97E-02 1.01E-01 1.54E-01 1.64E-01 1.92E-01
2.09E-01
ene: 2.44E-01 2.94E-01 3.11E-01 3.38E-01 3.52E-01 3.86E-01 3.95E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10812
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3410E-01 -2.2340E-01 -1.5893E-01 -1.4616E-01 -9.4964E-02 -7.9626E-02
-4.7797E-02 -3.8912E-02 -2.7574E-02 -1.5219E-02 -8.8124E-03 -3.4252E-03
6.3859E-03 8.0357E-03 1.2161E-02 1.8890E-02 2.1711E-02 2.7793E-02
3.3986E-02 3.7278E-02 4.1501E-02 4.8149E-02 5.6514E-02 5.9982E-02
7.1610E-02 8.3110E-02 8.9689E-02 1.0078E-01 1.5371E-01 1.6364E-01
1.9162E-01 2.0923E-01 2.4407E-01 2.9431E-01 3.1063E-01 3.3792E-01
3.5160E-01 3.8643E-01 3.9494E-01 4.2137E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 7.61E-10 2.74E-09 3.85E-09 8.59E-09 1.67E-08 1.71E-08 1.64E-08
1.77E-08
res: 1.97E-08 1.95E-08 1.89E-08 1.61E-08 1.91E-08 1.23E-08 1.65E-08
1.94E-08
res: 8.46E-09 1.13E-08 1.00E-08 4.76E-09 7.54E-09 7.07E-09 3.01E-09
6.54E-09
res: 1.58E-08 1.64E-08 1.86E-08 1.46E-08 2.01E-08 2.50E-08 2.32E-08
2.12E-08
res: 1.57E-08 1.36E-08 7.91E-09 1.15E-08 1.18E-08 8.01E-09 1.10E-08
2.09E-06
ene: -3.28E-01 -2.33E-01 -1.66E-01 -1.49E-01 -9.42E-02 -6.21E-02 -5.54E-02
-4.66E-02
ene: -1.85E-02 -1.29E-02 -7.96E-03 -1.99E-03 6.46E-03 7.27E-03 8.95E-03
1.86E-02
ene: 2.19E-02 2.61E-02 3.30E-02 3.91E-02 4.28E-02 4.52E-02 5.38E-02
6.07E-02
ene: 7.73E-02 7.92E-02 8.40E-02 1.03E-01 1.50E-01 1.86E-01 2.02E-01
2.21E-01
ene: 2.36E-01 2.85E-01 3.26E-01 3.33E-01 3.49E-01 3.85E-01 3.92E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10824
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2791E-01 -2.3314E-01 -1.6600E-01 -1.4860E-01 -9.4155E-02 -6.2079E-02
-5.5448E-02 -4.6606E-02 -1.8495E-02 -1.2881E-02 -7.9619E-03 -1.9898E-03
6.4642E-03 7.2705E-03 8.9536E-03 1.8636E-02 2.1870E-02 2.6137E-02
3.2961E-02 3.9105E-02 4.2789E-02 4.5225E-02 5.3811E-02 6.0742E-02
7.7349E-02 7.9240E-02 8.3957E-02 1.0316E-01 1.5002E-01 1.8605E-01
2.0235E-01 2.2106E-01 2.3622E-01 2.8529E-01 3.2596E-01 3.3290E-01
3.4907E-01 3.8519E-01 3.9223E-01 4.2061E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 8.32E-10 1.83E-09 4.37E-09 1.02E-08 1.25E-08 1.63E-08 1.47E-08
2.02E-08
res: 1.86E-08 1.86E-08 1.69E-08 1.80E-08 1.77E-08 1.31E-08 2.03E-08
1.52E-08
res: 1.02E-08 1.15E-08 9.55E-09 7.26E-09 4.50E-09 7.07E-09 3.61E-09
6.53E-09
res: 5.43E-09 1.32E-08 1.73E-08 2.22E-08 1.96E-08 1.86E-08 2.39E-08
1.61E-08
res: 1.93E-08 1.51E-08 1.19E-08 1.23E-08 1.01E-08 6.01E-09 1.44E-08
1.06E-08
ene: -3.16E-01 -2.53E-01 -1.67E-01 -1.49E-01 -9.78E-02 -7.07E-02 -4.64E-02
-3.84E-02
ene: -1.84E-02 -1.23E-02 -3.85E-03 1.73E-05 1.24E-03 5.39E-03 1.34E-02
1.79E-02
ene: 2.16E-02 2.38E-02 3.23E-02 3.74E-02 4.10E-02 4.69E-02 5.18E-02
6.10E-02
ene: 7.16E-02 7.63E-02 9.10E-02 1.24E-01 1.36E-01 2.11E-01 2.12E-01
2.37E-01
ene: 2.43E-01 2.70E-01 3.08E-01 3.30E-01 3.71E-01 3.75E-01 3.94E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10836
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1578E-01 -2.5299E-01 -1.6738E-01 -1.4860E-01 -9.7778E-02 -7.0749E-02
-4.6419E-02 -3.8448E-02 -1.8423E-02 -1.2254E-02 -3.8521E-03 1.7262E-05
1.2427E-03 5.3893E-03 1.3401E-02 1.7858E-02 2.1590E-02 2.3782E-02
3.2327E-02 3.7447E-02 4.1043E-02 4.6901E-02 5.1817E-02 6.0993E-02
7.1554E-02 7.6348E-02 9.1024E-02 1.2376E-01 1.3605E-01 2.1057E-01
2.1200E-01 2.3713E-01 2.4317E-01 2.7046E-01 3.0779E-01 3.2964E-01
3.7129E-01 3.7454E-01 3.9424E-01 3.9698E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 9.68E-10 1.21E-09 6.55E-09 9.16E-09 1.05E-08 1.25E-08 1.42E-08
1.78E-08
res: 1.97E-08 1.91E-08 1.61E-08 1.51E-08 1.74E-08 1.79E-08 1.73E-08
1.55E-08
res: 1.09E-08 1.05E-08 9.06E-09 8.40E-09 4.98E-09 5.23E-09 3.33E-09
4.14E-09
res: 6.01E-09 8.85E-09 1.78E-08 1.86E-08 2.43E-08 2.21E-08 1.74E-08
1.65E-08
res: 1.84E-08 1.67E-08 1.16E-08 1.10E-08 1.20E-08 1.18E-08 3.44E-08
2.90E-08
ene: -2.98E-01 -2.77E-01 -1.61E-01 -1.53E-01 -9.54E-02 -8.50E-02 -3.79E-02
-2.92E-02
ene: -2.28E-02 -1.77E-02 -2.06E-03 1.00E-03 4.52E-03 5.90E-03 1.51E-02
1.79E-02
ene: 2.08E-02 2.15E-02 3.24E-02 3.38E-02 4.23E-02 4.40E-02 5.54E-02
5.90E-02
ene: 7.01E-02 7.25E-02 1.05E-01 1.20E-01 1.58E-01 1.97E-01 2.22E-01
2.34E-01
ene: 2.58E-01 2.72E-01 3.10E-01 3.31E-01 3.47E-01 3.66E-01 4.04E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10848
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9827E-01 -2.7652E-01 -1.6125E-01 -1.5310E-01 -9.5442E-02 -8.5015E-02
-3.7949E-02 -2.9227E-02 -2.2827E-02 -1.7686E-02 -2.0559E-03 1.0031E-03
4.5162E-03 5.8971E-03 1.5072E-02 1.7886E-02 2.0848E-02 2.1471E-02
3.2449E-02 3.3758E-02 4.2342E-02 4.3971E-02 5.5407E-02 5.8990E-02
7.0057E-02 7.2525E-02 1.0468E-01 1.2006E-01 1.5798E-01 1.9662E-01
2.2203E-01 2.3436E-01 2.5786E-01 2.7191E-01 3.1018E-01 3.3146E-01
3.4667E-01 3.6576E-01 4.0365E-01 4.0810E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 9.61E-10 4.59E-09 7.44E-09 8.41E-09 7.35E-09 1.79E-08 1.66E-08
2.62E-08
res: 1.85E-08 2.11E-08 1.89E-08 1.69E-08 9.58E-09 2.12E-08 1.33E-08
2.04E-08
res: 2.20E-08 1.51E-08 1.56E-08 1.22E-08 8.04E-09 5.44E-09 3.44E-09
6.10E-09
res: 1.02E-08 1.90E-08 1.68E-08 2.19E-08 2.17E-08 2.31E-08 2.10E-08
2.53E-08
res: 2.34E-08 1.22E-08 1.58E-08 1.44E-08 1.50E-08 1.09E-08 7.94E-09
1.83E-06
ene: -3.04E-01 -2.00E-01 -1.57E-01 -1.38E-01 -1.04E-01 -7.34E-02 -5.97E-02
-5.66E-02
ene: -3.37E-02 -1.94E-02 -5.40E-03 -2.32E-03 5.34E-03 8.49E-03 1.56E-02
1.80E-02
ene: 1.98E-02 2.23E-02 3.18E-02 3.95E-02 4.63E-02 5.02E-02 5.30E-02
6.03E-02
ene: 6.54E-02 8.32E-02 9.33E-02 1.02E-01 1.25E-01 1.38E-01 1.75E-01
2.02E-01
ene: 2.10E-01 2.40E-01 2.64E-01 2.97E-01 3.09E-01 3.57E-01 3.93E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10860
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0381E-01 -1.9991E-01 -1.5685E-01 -1.3783E-01 -1.0402E-01 -7.3393E-02
-5.9722E-02 -5.6631E-02 -3.3739E-02 -1.9357E-02 -5.3978E-03 -2.3242E-03
5.3356E-03 8.4942E-03 1.5557E-02 1.8048E-02 1.9776E-02 2.2253E-02
3.1776E-02 3.9482E-02 4.6273E-02 5.0167E-02 5.3017E-02 6.0267E-02
6.5389E-02 8.3235E-02 9.3327E-02 1.0248E-01 1.2506E-01 1.3784E-01
1.7513E-01 2.0181E-01 2.0989E-01 2.4044E-01 2.6436E-01 2.9678E-01
3.0933E-01 3.5742E-01 3.9319E-01 4.6305E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 1.06E-09 4.08E-09 7.55E-09 7.40E-09 7.77E-09 1.87E-08 2.13E-08
1.93E-08
res: 2.01E-08 2.20E-08 1.96E-08 1.75E-08 9.43E-09 2.18E-08 1.99E-08
1.53E-08
res: 1.93E-08 1.45E-08 1.64E-08 9.84E-09 5.99E-09 8.78E-09 4.35E-09
8.02E-09
res: 1.14E-08 1.45E-08 1.88E-08 1.68E-08 2.10E-08 2.18E-08 2.20E-08
2.37E-08
res: 2.09E-08 1.96E-08 1.42E-08 1.22E-08 1.35E-08 9.39E-09 8.35E-09
8.15E-09
ene: -2.98E-01 -2.09E-01 -1.56E-01 -1.45E-01 -9.65E-02 -7.18E-02 -6.66E-02
-5.88E-02
ene: -2.10E-02 -1.69E-02 -6.29E-03 -1.24E-03 2.90E-03 7.54E-03 9.69E-03
1.50E-02
ene: 1.95E-02 2.10E-02 3.32E-02 4.05E-02 4.48E-02 4.83E-02 5.16E-02
6.11E-02
ene: 6.86E-02 7.89E-02 8.43E-02 1.09E-01 1.15E-01 1.55E-01 1.72E-01
2.16E-01
ene: 2.24E-01 2.45E-01 2.69E-01 2.83E-01 3.35E-01 3.93E-01 4.01E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10872
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9789E-01 -2.0906E-01 -1.5591E-01 -1.4525E-01 -9.6520E-02 -7.1796E-02
-6.6621E-02 -5.8806E-02 -2.0971E-02 -1.6915E-02 -6.2884E-03 -1.2398E-03
2.9039E-03 7.5399E-03 9.6867E-03 1.5012E-02 1.9516E-02 2.1008E-02
3.3199E-02 4.0479E-02 4.4846E-02 4.8288E-02 5.1633E-02 6.1098E-02
6.8556E-02 7.8929E-02 8.4279E-02 1.0850E-01 1.1524E-01 1.5506E-01
1.7204E-01 2.1563E-01 2.2413E-01 2.4504E-01 2.6944E-01 2.8344E-01
3.3539E-01 3.9300E-01 4.0123E-01 4.1259E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 1.22E-09 2.95E-09 7.95E-09 8.85E-09 1.02E-08 1.89E-08 1.29E-08
1.99E-08
res: 2.09E-08 1.58E-08 2.05E-08 1.87E-08 1.76E-08 1.67E-08 1.69E-08
1.34E-08
res: 1.39E-08 1.60E-08 1.49E-08 7.18E-09 7.11E-09 6.21E-09 6.20E-09
7.08E-09
res: 8.41E-09 1.16E-08 1.59E-08 1.89E-08 2.38E-08 2.17E-08 2.14E-08
2.14E-08
res: 2.03E-08 1.95E-08 1.63E-08 1.01E-08 1.14E-08 1.14E-08 8.51E-09
1.11E-08
ene: -2.86E-01 -2.27E-01 -1.54E-01 -1.47E-01 -8.81E-02 -7.78E-02 -7.50E-02
-4.74E-02
ene: -2.11E-02 -1.45E-02 -5.99E-03 -3.18E-03 -1.07E-03 4.28E-03 8.98E-03
1.19E-02
ene: 1.78E-02 2.10E-02 3.27E-02 3.60E-02 4.60E-02 4.81E-02 5.14E-02
6.03E-02
ene: 7.10E-02 7.62E-02 8.26E-02 1.03E-01 1.32E-01 1.63E-01 1.77E-01
2.08E-01
ene: 2.32E-01 2.57E-01 2.85E-01 3.21E-01 3.49E-01 3.75E-01 4.13E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10884
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8632E-01 -2.2736E-01 -1.5406E-01 -1.4741E-01 -8.8146E-02 -7.7813E-02
-7.4950E-02 -4.7399E-02 -2.1066E-02 -1.4533E-02 -5.9907E-03 -3.1750E-03
-1.0711E-03 4.2844E-03 8.9824E-03 1.1893E-02 1.7758E-02 2.1033E-02
3.2700E-02 3.6041E-02 4.6012E-02 4.8113E-02 5.1406E-02 6.0265E-02
7.0955E-02 7.6154E-02 8.2582E-02 1.0263E-01 1.3220E-01 1.6331E-01
1.7710E-01 2.0764E-01 2.3178E-01 2.5671E-01 2.8488E-01 3.2075E-01
3.4896E-01 3.7454E-01 4.1299E-01 4.1525E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 1.48E-09 2.01E-09 9.29E-09 9.91E-09 1.24E-08 1.47E-08 9.91E-09
1.58E-08
res: 1.84E-08 2.03E-08 1.87E-08 1.73E-08 1.57E-08 1.55E-08 1.62E-08
1.39E-08
res: 1.63E-08 1.64E-08 1.16E-08 8.50E-09 6.80E-09 6.38E-09 6.31E-09
5.15E-09
res: 9.21E-09 1.13E-08 1.42E-08 1.64E-08 2.34E-08 2.26E-08 2.14E-08
2.21E-08
res: 1.91E-08 1.89E-08 1.32E-08 1.01E-08 1.27E-08 1.36E-08 8.09E-09
1.20E-06
ene: -2.70E-01 -2.49E-01 -1.51E-01 -1.48E-01 -8.86E-02 -8.57E-02 -6.13E-02
-4.01E-02
ene: -3.53E-02 -2.64E-02 -4.40E-03 -3.54E-03 4.50E-03 7.96E-03 9.55E-03
1.23E-02
ene: 1.54E-02 1.76E-02 3.13E-02 3.19E-02 4.65E-02 4.74E-02 5.50E-02
5.82E-02
ene: 7.34E-02 7.63E-02 8.48E-02 9.23E-02 1.58E-01 1.70E-01 1.81E-01
1.95E-01
ene: 2.32E-01 2.53E-01 3.19E-01 3.44E-01 3.60E-01 3.75E-01 3.89E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10896
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6970E-01 -2.4923E-01 -1.5061E-01 -1.4792E-01 -8.8584E-02 -8.5730E-02
-6.1279E-02 -4.0148E-02 -3.5257E-02 -2.6371E-02 -4.3968E-03 -3.5386E-03
4.4995E-03 7.9571E-03 9.5522E-03 1.2257E-02 1.5386E-02 1.7626E-02
3.1309E-02 3.1900E-02 4.6457E-02 4.7429E-02 5.4994E-02 5.8247E-02
7.3355E-02 7.6342E-02 8.4794E-02 9.2272E-02 1.5836E-01 1.7001E-01
1.8122E-01 1.9526E-01 2.3162E-01 2.5279E-01 3.1928E-01 3.4358E-01
3.6043E-01 3.7456E-01 3.8901E-01 4.2869E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 1.50E-09 2.89E-09 7.47E-09 1.14E-08 1.41E-08 1.61E-08 1.51E-08
2.41E-08
res: 2.30E-08 2.48E-08 1.97E-08 1.68E-08 9.86E-09 8.77E-09 1.63E-08
1.94E-08
res: 2.32E-08 2.30E-08 2.42E-08 2.00E-08 4.37E-09 4.29E-09 6.80E-09
4.90E-09
res: 1.28E-08 1.26E-08 2.19E-08 1.96E-08 1.11E-08 1.70E-08 2.01E-08
2.23E-08
res: 2.10E-08 2.18E-08 1.99E-08 1.95E-08 1.51E-08 1.31E-08 6.64E-09
5.74E-08
ene: -2.60E-01 -2.07E-01 -1.68E-01 -1.40E-01 -8.28E-02 -7.85E-02 -7.50E-02
-4.65E-02
ene: -3.73E-02 -2.66E-02 -1.84E-02 -6.64E-03 6.95E-03 9.61E-03 1.90E-02
2.07E-02
ene: 2.97E-02 3.29E-02 3.72E-02 4.07E-02 4.99E-02 5.20E-02 5.64E-02
5.89E-02
ene: 6.26E-02 6.40E-02 8.59E-02 8.84E-02 1.04E-01 1.17E-01 1.83E-01
2.08E-01
ene: 2.12E-01 2.24E-01 2.41E-01 2.55E-01 2.68E-01 2.99E-01 4.25E-01
4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10908
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6019E-01 -2.0650E-01 -1.6827E-01 -1.4025E-01 -8.2842E-02 -7.8535E-02
-7.4983E-02 -4.6451E-02 -3.7314E-02 -2.6583E-02 -1.8389E-02 -6.6432E-03
6.9473E-03 9.6130E-03 1.9004E-02 2.0669E-02 2.9710E-02 3.2896E-02
3.7202E-02 4.0712E-02 4.9914E-02 5.1984E-02 5.6442E-02 5.8900E-02
6.2591E-02 6.4011E-02 8.5856E-02 8.8367E-02 1.0446E-01 1.1676E-01
1.8342E-01 2.0758E-01 2.1168E-01 2.2448E-01 2.4065E-01 2.5535E-01
2.6801E-01 2.9934E-01 4.2535E-01 4.6946E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 1.69E-09 3.20E-09 6.83E-09 1.04E-08 1.16E-08 1.63E-08 1.54E-08
2.26E-08
res: 2.48E-08 2.16E-08 2.00E-08 1.82E-08 1.08E-08 1.01E-08 1.57E-08
1.30E-08
res: 1.80E-08 2.25E-08 1.63E-08 2.29E-08 7.86E-09 5.96E-09 5.30E-09
1.09E-08
res: 9.04E-09 1.39E-08 1.87E-08 2.05E-08 1.98E-08 2.12E-08 2.15E-08
2.19E-08
res: 2.04E-08 1.90E-08 2.05E-08 1.69E-08 1.32E-08 1.21E-08 7.01E-09
9.36E-09
ene: -2.55E-01 -2.02E-01 -1.77E-01 -1.47E-01 -8.74E-02 -7.49E-02 -6.95E-02
-5.45E-02
ene: -2.86E-02 -2.73E-02 -1.62E-02 -8.59E-03 3.94E-03 7.69E-03 1.23E-02
1.47E-02
ene: 2.86E-02 3.14E-02 3.61E-02 4.28E-02 5.03E-02 5.43E-02 5.69E-02
5.93E-02
ene: 6.15E-02 6.65E-02 7.51E-02 8.22E-02 1.18E-01 1.33E-01 1.71E-01
1.93E-01
ene: 2.17E-01 2.26E-01 2.51E-01 2.88E-01 2.93E-01 3.40E-01 4.28E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10920
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5473E-01 -2.0198E-01 -1.7651E-01 -1.4666E-01 -8.7443E-02 -7.4905E-02
-6.9505E-02 -5.4453E-02 -2.8557E-02 -2.7281E-02 -1.6186E-02 -8.5906E-03
3.9374E-03 7.6881E-03 1.2287E-02 1.4734E-02 2.8640E-02 3.1365E-02
3.6105E-02 4.2836E-02 5.0344E-02 5.4286E-02 5.6873E-02 5.9302E-02
6.1482E-02 6.6541E-02 7.5102E-02 8.2246E-02 1.1815E-01 1.3253E-01
1.7062E-01 1.9268E-01 2.1655E-01 2.2606E-01 2.5076E-01 2.8771E-01
2.9319E-01 3.4023E-01 4.2818E-01 4.4300E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 1.98E-09 3.97E-09 5.26E-09 9.09E-09 1.04E-08 1.79E-08 1.60E-08
2.04E-08
res: 1.99E-08 2.08E-08 2.12E-08 2.15E-08 9.47E-09 1.17E-08 1.37E-08
1.07E-08
res: 1.42E-08 2.26E-08 1.58E-08 2.52E-08 6.21E-09 5.35E-09 5.34E-09
7.95E-09
res: 9.84E-09 1.52E-08 1.53E-08 1.85E-08 2.33E-08 2.15E-08 2.10E-08
2.28E-08
res: 1.93E-08 1.85E-08 1.79E-08 1.50E-08 1.13E-08 1.05E-08 8.65E-09
3.55E-08
ene: -2.44E-01 -1.93E-01 -1.92E-01 -1.57E-01 -8.87E-02 -7.31E-02 -6.39E-02
-5.93E-02
ene: -2.91E-02 -1.88E-02 -1.47E-02 -1.08E-02 4.40E-04 4.12E-03 7.36E-03
1.05E-02
ene: 2.45E-02 2.70E-02 3.12E-02 4.03E-02 5.08E-02 5.44E-02 5.63E-02
6.04E-02
ene: 6.39E-02 6.83E-02 7.17E-02 7.70E-02 1.36E-01 1.44E-01 1.59E-01
1.77E-01
ene: 2.22E-01 2.49E-01 2.82E-01 3.25E-01 3.37E-01 3.85E-01 3.90E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10932
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4414E-01 -1.9346E-01 -1.9209E-01 -1.5652E-01 -8.8664E-02 -7.3085E-02
-6.3932E-02 -5.9338E-02 -2.9066E-02 -1.8829E-02 -1.4716E-02 -1.0809E-02
4.3998E-04 4.1236E-03 7.3551E-03 1.0528E-02 2.4520E-02 2.6973E-02
3.1249E-02 4.0284E-02 5.0847E-02 5.4359E-02 5.6258E-02 6.0384E-02
6.3919E-02 6.8295E-02 7.1696E-02 7.6959E-02 1.3630E-01 1.4377E-01
1.5948E-01 1.7749E-01 2.2174E-01 2.4897E-01 2.8188E-01 3.2500E-01
3.3695E-01 3.8490E-01 3.9004E-01 4.2246E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 2.59E-09 3.68E-09 5.37E-09 7.26E-09 1.24E-08 1.62E-08 1.75E-08
1.89E-08
res: 1.35E-08 1.78E-08 2.04E-08 2.07E-08 9.52E-09 1.34E-08 1.55E-08
1.23E-08
res: 1.48E-08 2.11E-08 1.33E-08 2.27E-08 5.66E-09 5.71E-09 5.20E-09
5.54E-09
res: 1.17E-08 1.40E-08 1.49E-08 1.57E-08 2.21E-08 2.03E-08 2.17E-08
2.27E-08
res: 1.86E-08 1.77E-08 1.68E-08 1.61E-08 7.92E-09 6.83E-09 1.05E-08
4.35E-08
ene: -2.29E-01 -2.11E-01 -1.82E-01 -1.69E-01 -8.50E-02 -7.82E-02 -6.04E-02
-5.86E-02
ene: -2.70E-02 -2.14E-02 -1.07E-02 -9.85E-03 6.90E-04 2.34E-03 3.06E-03
7.62E-03
ene: 2.19E-02 2.30E-02 2.86E-02 3.25E-02 5.18E-02 5.30E-02 5.83E-02
6.02E-02
ene: 6.62E-02 6.78E-02 7.33E-02 7.45E-02 1.47E-01 1.49E-01 1.55E-01
1.64E-01
ene: 2.49E-01 2.86E-01 2.92E-01 3.34E-01 3.62E-01 3.86E-01 4.03E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10944
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2913E-01 -2.1102E-01 -1.8177E-01 -1.6877E-01 -8.5010E-02 -7.8236E-02
-6.0401E-02 -5.8559E-02 -2.7045E-02 -2.1358E-02 -1.0729E-02 -9.8481E-03
6.8961E-04 2.3377E-03 3.0554E-03 7.6214E-03 2.1920E-02 2.2970E-02
2.8570E-02 3.2482E-02 5.1825E-02 5.2983E-02 5.8281E-02 6.0249E-02
6.6169E-02 6.7789E-02 7.3328E-02 7.4550E-02 1.4714E-01 1.4875E-01
1.5517E-01 1.6442E-01 2.4854E-01 2.8585E-01 2.9233E-01 3.3392E-01
3.6209E-01 3.8562E-01 4.0348E-01 4.1198E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 5.07E-10 1.76E-09 5.36E-09 6.70E-09 1.63E-08 1.27E-08 1.50E-08
2.12E-08
res: 1.85E-08 1.71E-08 1.73E-08 8.96E-09 1.85E-08 8.75E-09 9.80E-09
3.76E-09
res: 6.14E-09 1.28E-08 1.04E-08 8.19E-09 6.97E-09 1.25E-08 5.95E-09
6.28E-10
res: 2.01E-08 1.82E-08 1.34E-08 1.93E-08 2.49E-08 2.78E-08 1.88E-08
1.49E-08
res: 1.31E-08 1.00E-08 8.61E-09 1.34E-08 5.35E-09 9.02E-09 9.15E-09
6.34E-07
ene: -3.44E-01 -2.53E-01 -1.67E-01 -1.45E-01 -1.07E-01 -6.95E-02 -4.66E-02
-2.22E-02
ene: -1.77E-02 -1.63E-02 -1.04E-02 -2.61E-03 1.41E-03 7.96E-03 1.69E-02
2.05E-02
ene: 2.78E-02 3.30E-02 3.59E-02 3.87E-02 4.60E-02 4.93E-02 5.13E-02
5.90E-02
ene: 7.27E-02 8.38E-02 9.45E-02 1.05E-01 1.58E-01 2.01E-01 2.11E-01
2.64E-01
ene: 2.88E-01 2.96E-01 3.15E-01 3.24E-01 3.71E-01 3.85E-01 3.95E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10956
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4418E-01 -2.5253E-01 -1.6730E-01 -1.4465E-01 -1.0665E-01 -6.9519E-02
-4.6632E-02 -2.2210E-02 -1.7656E-02 -1.6335E-02 -1.0395E-02 -2.6081E-03
1.4083E-03 7.9575E-03 1.6851E-02 2.0522E-02 2.7786E-02 3.2979E-02
3.5860E-02 3.8662E-02 4.6044E-02 4.9312E-02 5.1304E-02 5.8991E-02
7.2721E-02 8.3818E-02 9.4478E-02 1.0466E-01 1.5761E-01 2.0099E-01
2.1056E-01 2.6373E-01 2.8848E-01 2.9587E-01 3.1459E-01 3.2365E-01
3.7147E-01 3.8452E-01 3.9453E-01 4.0741E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 5.84E-10 1.76E-09 2.13E-09 1.09E-08 1.22E-08 1.46E-08 2.10E-08
2.06E-08
res: 1.75E-08 1.60E-08 1.62E-08 1.50E-08 1.50E-08 1.21E-08 1.23E-08
5.14E-09
res: 5.76E-09 1.15E-08 9.42E-09 9.01E-09 8.76E-09 9.43E-09 9.98E-09
2.21E-09
res: 1.74E-08 2.19E-08 1.44E-08 1.92E-08 2.63E-08 1.87E-08 2.41E-08
1.20E-08
res: 1.59E-08 1.01E-08 9.01E-09 1.31E-08 9.36E-09 5.43E-09 1.04E-08
1.73E-06
ene: -3.38E-01 -2.55E-01 -1.90E-01 -1.45E-01 -1.01E-01 -6.00E-02 -4.91E-02
-2.12E-02
ene: -1.70E-02 -1.09E-02 -6.90E-03 -1.51E-03 1.11E-03 7.51E-03 1.68E-02
2.14E-02
ene: 2.69E-02 3.25E-02 3.51E-02 3.92E-02 4.45E-02 4.98E-02 5.21E-02
5.73E-02
ene: 7.02E-02 7.98E-02 1.01E-01 1.14E-01 1.62E-01 2.09E-01 2.28E-01
2.57E-01
ene: 2.85E-01 2.91E-01 3.09E-01 3.19E-01 3.52E-01 3.72E-01 3.85E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10968
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3795E-01 -2.5487E-01 -1.9030E-01 -1.4541E-01 -1.0057E-01 -6.0021E-02
-4.9099E-02 -2.1173E-02 -1.7014E-02 -1.0895E-02 -6.8955E-03 -1.5109E-03
1.1097E-03 7.5100E-03 1.6767E-02 2.1447E-02 2.6931E-02 3.2528E-02
3.5072E-02 3.9175E-02 4.4541E-02 4.9750E-02 5.2140E-02 5.7340E-02
7.0175E-02 7.9790E-02 1.0097E-01 1.1442E-01 1.6189E-01 2.0890E-01
2.2817E-01 2.5686E-01 2.8520E-01 2.9140E-01 3.0938E-01 3.1853E-01
3.5234E-01 3.7228E-01 3.8535E-01 4.0934E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 6.26E-10 1.31E-09 2.05E-09 8.62E-09 1.09E-08 2.17E-08 2.15E-08
1.66E-08
res: 1.70E-08 1.87E-08 1.73E-08 1.59E-08 1.33E-08 1.69E-08 1.31E-08
8.55E-09
res: 8.05E-09 1.02E-08 9.25E-09 7.98E-09 1.02E-08 1.37E-08 6.60E-09
5.07E-09
res: 1.54E-08 1.45E-08 2.18E-08 1.86E-08 2.55E-08 1.84E-08 1.81E-08
1.47E-08
res: 1.07E-08 1.81E-08 1.15E-08 1.21E-08 1.02E-08 8.38E-09 1.19E-08
1.35E-08
ene: -3.26E-01 -2.67E-01 -2.00E-01 -1.60E-01 -9.65E-02 -6.11E-02 -3.77E-02
-1.83E-02
ene: -1.39E-02 -7.16E-03 -5.21E-03 -1.05E-03 2.27E-03 1.16E-02 1.55E-02
2.15E-02
ene: 2.70E-02 3.24E-02 3.26E-02 4.06E-02 4.14E-02 5.05E-02 5.21E-02
5.62E-02
ene: 6.74E-02 7.06E-02 1.19E-01 1.31E-01 1.80E-01 1.98E-01 2.50E-01
2.54E-01
ene: 2.80E-01 2.92E-01 2.98E-01 3.06E-01 3.34E-01 3.56E-01 3.77E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10980
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2578E-01 -2.6654E-01 -2.0010E-01 -1.5952E-01 -9.6519E-02 -6.1106E-02
-3.7655E-02 -1.8340E-02 -1.3950E-02 -7.1585E-03 -5.2067E-03 -1.0506E-03
2.2713E-03 1.1618E-02 1.5480E-02 2.1501E-02 2.7046E-02 3.2445E-02
3.2613E-02 4.0585E-02 4.1374E-02 5.0499E-02 5.2134E-02 5.6182E-02
6.7377E-02 7.0565E-02 1.1896E-01 1.3150E-01 1.8035E-01 1.9833E-01
2.4955E-01 2.5417E-01 2.8006E-01 2.9163E-01 2.9799E-01 3.0572E-01
3.3373E-01 3.5570E-01 3.7740E-01 3.9704E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 6.41E-10 7.88E-10 3.29E-09 5.48E-09 1.42E-08 1.85E-08 2.24E-08
1.70E-08
res: 1.66E-08 1.77E-08 1.80E-08 1.60E-08 1.07E-08 1.25E-08 1.69E-08
1.53E-08
res: 1.08E-08 1.10E-08 7.62E-09 9.20E-09 1.12E-08 1.43E-08 3.78E-09
5.67E-09
res: 1.17E-08 6.81E-09 2.48E-08 1.81E-08 1.74E-08 2.35E-08 1.74E-08
1.43E-08
res: 1.56E-08 1.43E-08 1.49E-08 1.51E-08 9.55E-09 1.12E-08 8.97E-09
2.73E-07
ene: -3.08E-01 -2.87E-01 -1.93E-01 -1.78E-01 -8.75E-02 -7.50E-02 -2.04E-02
-1.50E-02
ene: -1.24E-02 -1.14E-02 -4.83E-03 -2.17E-03 7.90E-03 1.27E-02 1.69E-02
1.94E-02
ene: 2.88E-02 3.10E-02 3.37E-02 3.71E-02 4.29E-02 4.67E-02 5.36E-02
5.58E-02
ene: 6.47E-02 6.55E-02 1.50E-01 1.53E-01 1.76E-01 1.85E-01 2.47E-01
2.57E-01
ene: 2.79E-01 2.84E-01 2.98E-01 3.01E-01 3.30E-01 3.45E-01 3.73E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10992
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0833E-01 -2.8717E-01 -1.9327E-01 -1.7778E-01 -8.7543E-02 -7.4998E-02
-2.0368E-02 -1.5036E-02 -1.2448E-02 -1.1445E-02 -4.8254E-03 -2.1690E-03
7.9016E-03 1.2712E-02 1.6876E-02 1.9415E-02 2.8844E-02 3.1028E-02
3.3705E-02 3.7147E-02 4.2888E-02 4.6656E-02 5.3578E-02 5.5757E-02
6.4732E-02 6.5455E-02 1.5044E-01 1.5281E-01 1.7584E-01 1.8460E-01
2.4747E-01 2.5688E-01 2.7940E-01 2.8423E-01 2.9798E-01 3.0124E-01
3.2991E-01 3.4550E-01 3.7260E-01 3.9992E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 6.98E-10 2.12E-09 6.27E-09 9.37E-09 1.55E-08 1.54E-08 1.51E-08
2.03E-08
res: 1.96E-08 2.05E-08 2.01E-08 1.31E-08 1.14E-08 1.18E-08 1.84E-08
1.37E-08
res: 1.00E-08 9.89E-09 1.11E-08 1.07E-08 9.80E-09 5.45E-09 5.94E-09
3.18E-09
res: 1.69E-08 1.72E-08 1.97E-08 1.64E-08 2.41E-08 2.13E-08 2.13E-08
2.39E-08
res: 1.77E-08 1.67E-08 6.40E-09 9.50E-09 9.63E-09 1.30E-08 1.11E-08
3.21E-07
ene: -3.29E-01 -2.40E-01 -1.56E-01 -1.39E-01 -1.02E-01 -5.98E-02 -5.15E-02
-3.67E-02
ene: -3.05E-02 -2.42E-02 -1.31E-02 -2.99E-03 5.59E-03 1.00E-02 1.35E-02
1.68E-02
ene: 2.55E-02 2.60E-02 2.93E-02 3.90E-02 4.62E-02 5.08E-02 5.39E-02
5.72E-02
ene: 8.00E-02 8.24E-02 8.85E-02 9.90E-02 1.50E-01 1.69E-01 2.05E-01
2.16E-01
ene: 2.51E-01 2.86E-01 3.04E-01 3.21E-01 3.59E-01 3.70E-01 3.90E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11004
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2882E-01 -2.3954E-01 -1.5634E-01 -1.3890E-01 -1.0199E-01 -5.9799E-02
-5.1456E-02 -3.6683E-02 -3.0510E-02 -2.4220E-02 -1.3083E-02 -2.9896E-03
5.5949E-03 1.0019E-02 1.3536E-02 1.6782E-02 2.5461E-02 2.6007E-02
2.9307E-02 3.8968E-02 4.6214E-02 5.0823E-02 5.3940E-02 5.7242E-02
8.0032E-02 8.2378E-02 8.8474E-02 9.8955E-02 1.5021E-01 1.6861E-01
2.0521E-01 2.1567E-01 2.5051E-01 2.8567E-01 3.0440E-01 3.2064E-01
3.5921E-01 3.7034E-01 3.8994E-01 4.2489E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 7.48E-10 2.12E-09 2.96E-09 1.22E-08 1.41E-08 1.44E-08 1.98E-08
1.89E-08
res: 2.22E-08 2.05E-08 1.73E-08 1.58E-08 1.67E-08 1.21E-08 1.66E-08
1.13E-08
res: 8.39E-09 9.87E-09 1.25E-08 1.05E-08 7.96E-09 1.02E-08 3.29E-09
7.72E-09
res: 9.97E-09 2.10E-08 1.85E-08 1.44E-08 2.17E-08 2.46E-08 2.00E-08
2.01E-08
res: 1.89E-08 1.54E-08 1.13E-08 8.90E-09 1.25E-08 9.46E-09 3.58E-08
3.90E-07
ene: -3.23E-01 -2.42E-01 -1.78E-01 -1.40E-01 -9.10E-02 -6.13E-02 -5.27E-02
-3.97E-02
ene: -2.23E-02 -1.73E-02 -9.20E-03 -2.13E-03 3.54E-03 6.84E-03 1.14E-02
1.76E-02
ene: 2.47E-02 2.69E-02 3.29E-02 3.85E-02 4.65E-02 4.86E-02 5.30E-02
5.74E-02
ene: 7.43E-02 8.72E-02 9.00E-02 1.04E-01 1.57E-01 1.64E-01 1.96E-01
2.36E-01
ene: 2.52E-01 2.75E-01 3.20E-01 3.39E-01 3.45E-01 3.75E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11016
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2272E-01 -2.4202E-01 -1.7791E-01 -1.3991E-01 -9.1036E-02 -6.1290E-02
-5.2710E-02 -3.9730E-02 -2.2268E-02 -1.7274E-02 -9.1984E-03 -2.1340E-03
3.5389E-03 6.8430E-03 1.1426E-02 1.7634E-02 2.4727E-02 2.6865E-02
3.2948E-02 3.8523E-02 4.6509E-02 4.8587E-02 5.2951E-02 5.7431E-02
7.4334E-02 8.7161E-02 8.9994E-02 1.0431E-01 1.5708E-01 1.6368E-01
1.9639E-01 2.3589E-01 2.5222E-01 2.7482E-01 3.1984E-01 3.3939E-01
3.4456E-01 3.7518E-01 3.9517E-01 4.0358E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 8.46E-10 1.71E-09 2.70E-09 9.74E-09 1.26E-08 1.90E-08 1.98E-08
1.87E-08
res: 2.10E-08 1.97E-08 1.86E-08 1.59E-08 1.76E-08 1.57E-08 1.84E-08
1.03E-08
res: 1.08E-08 8.74E-09 1.21E-08 9.27E-09 9.91E-09 6.76E-09 4.37E-09
9.25E-09
res: 7.07E-09 1.99E-08 1.79E-08 2.24E-08 2.04E-08 2.15E-08 2.27E-08
1.72E-08
res: 1.91E-08 1.60E-08 1.27E-08 1.43E-08 9.63E-09 9.05E-09 1.10E-08
1.29E-07
ene: -3.11E-01 -2.53E-01 -1.87E-01 -1.51E-01 -8.68E-02 -6.39E-02 -4.55E-02
-3.73E-02
ene: -2.01E-02 -1.27E-02 -4.77E-03 -7.70E-04 5.27E-04 6.08E-03 1.44E-02
1.75E-02
ene: 2.36E-02 2.83E-02 3.33E-02 3.82E-02 4.27E-02 4.70E-02 5.33E-02
5.86E-02
ene: 7.01E-02 8.01E-02 9.98E-02 1.24E-01 1.43E-01 1.84E-01 1.99E-01
2.25E-01
ene: 2.64E-01 2.85E-01 3.11E-01 3.30E-01 3.54E-01 3.80E-01 3.84E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11028
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1082E-01 -2.5340E-01 -1.8729E-01 -1.5147E-01 -8.6827E-02 -6.3923E-02
-4.5491E-02 -3.7290E-02 -2.0145E-02 -1.2675E-02 -4.7703E-03 -7.6968E-04
5.2661E-04 6.0834E-03 1.4354E-02 1.7536E-02 2.3566E-02 2.8338E-02
3.3266E-02 3.8226E-02 4.2708E-02 4.6985E-02 5.3276E-02 5.8591E-02
7.0117E-02 8.0068E-02 9.9794E-02 1.2449E-01 1.4299E-01 1.8404E-01
1.9911E-01 2.2544E-01 2.6446E-01 2.8517E-01 3.1079E-01 3.2978E-01
3.5379E-01 3.7974E-01 3.8429E-01 3.9939E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 9.89E-10 1.26E-09 4.07E-09 6.51E-09 1.51E-08 1.87E-08 1.75E-08
2.10E-08
res: 1.96E-08 1.86E-08 1.78E-08 1.56E-08 1.59E-08 1.60E-08 1.28E-08
1.78E-08
res: 1.26E-08 1.31E-08 8.99E-09 1.09E-08 6.54E-09 6.11E-09 3.61E-09
6.23E-09
res: 1.13E-08 1.56E-08 1.84E-08 1.93E-08 2.39E-08 2.15E-08 1.89E-08
1.85E-08
res: 1.98E-08 1.84E-08 1.24E-08 1.14E-08 1.29E-08 1.19E-08 3.53E-05
3.65E-05
ene: -2.94E-01 -2.73E-01 -1.81E-01 -1.67E-01 -8.11E-02 -7.26E-02 -3.56E-02
-3.15E-02
ene: -2.22E-02 -1.77E-02 -2.85E-03 -2.16E-03 4.37E-03 7.97E-03 1.76E-02
1.88E-02
ene: 2.35E-02 2.73E-02 3.23E-02 3.56E-02 4.20E-02 4.34E-02 5.58E-02
5.81E-02
ene: 6.99E-02 7.36E-02 1.12E-01 1.27E-01 1.57E-01 1.87E-01 2.06E-01
2.18E-01
ene: 2.64E-01 2.80E-01 3.05E-01 3.33E-01 3.52E-01 3.63E-01 4.00E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11040
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9380E-01 -2.7328E-01 -1.8126E-01 -1.6731E-01 -8.1087E-02 -7.2570E-02
-3.5606E-02 -3.1463E-02 -2.2218E-02 -1.7699E-02 -2.8463E-03 -2.1587E-03
4.3678E-03 7.9695E-03 1.7630E-02 1.8775E-02 2.3474E-02 2.7268E-02
3.2252E-02 3.5618E-02 4.2045E-02 4.3411E-02 5.5849E-02 5.8110E-02
6.9851E-02 7.3635E-02 1.1235E-01 1.2708E-01 1.5740E-01 1.8721E-01
2.0556E-01 2.1775E-01 2.6412E-01 2.8041E-01 3.0494E-01 3.3326E-01
3.5222E-01 3.6260E-01 4.0003E-01 4.0495E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 9.79E-10 3.15E-09 8.51E-09 9.06E-09 1.02E-08 2.04E-08 1.56E-08
2.28E-08
res: 2.00E-08 2.11E-08 2.06E-08 1.83E-08 2.34E-08 1.06E-08 1.48E-08
1.87E-08
res: 1.73E-08 1.49E-08 1.33E-08 1.09E-08 1.17E-08 5.57E-09 4.71E-09
3.98E-09
res: 1.48E-08 1.61E-08 2.08E-08 1.32E-08 2.11E-08 2.42E-08 2.15E-08
2.24E-08
res: 2.38E-08 1.72E-08 1.31E-08 1.44E-08 1.40E-08 1.16E-08 1.05E-08
4.20E-08
ene: -2.99E-01 -2.15E-01 -1.52E-01 -1.39E-01 -9.87E-02 -7.60E-02 -6.34E-02
-4.86E-02
ene: -2.58E-02 -2.44E-02 -1.11E-02 -9.72E-04 5.46E-03 5.96E-03 1.44E-02
1.75E-02
ene: 2.07E-02 2.58E-02 2.81E-02 4.30E-02 4.43E-02 5.00E-02 5.48E-02
5.76E-02
ene: 7.25E-02 7.77E-02 9.01E-02 1.02E-01 1.18E-01 1.41E-01 1.95E-01
2.03E-01
ene: 2.27E-01 2.38E-01 2.62E-01 2.78E-01 3.35E-01 3.46E-01 3.85E-01
4.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11052
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9875E-01 -2.1452E-01 -1.5245E-01 -1.3869E-01 -9.8685E-02 -7.5975E-02
-6.3391E-02 -4.8557E-02 -2.5757E-02 -2.4429E-02 -1.1110E-02 -9.7213E-04
5.4613E-03 5.9622E-03 1.4419E-02 1.7467E-02 2.0724E-02 2.5797E-02
2.8132E-02 4.3024E-02 4.4259E-02 5.0030E-02 5.4802E-02 5.7644E-02
7.2477E-02 7.7748E-02 9.0070E-02 1.0175E-01 1.1804E-01 1.4148E-01
1.9532E-01 2.0315E-01 2.2654E-01 2.3843E-01 2.6199E-01 2.7842E-01
3.3539E-01 3.4633E-01 3.8520E-01 4.4646E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 1.10E-09 3.25E-09 5.89E-09 9.25E-09 1.18E-08 1.88E-08 1.67E-08
1.95E-08
res: 2.06E-08 2.21E-08 2.05E-08 1.87E-08 1.01E-08 2.30E-08 2.21E-08
1.42E-08
res: 1.56E-08 1.33E-08 1.62E-08 9.99E-09 9.78E-09 6.51E-09 6.03E-09
5.67E-09
res: 1.22E-08 1.64E-08 1.75E-08 1.74E-08 2.07E-08 2.26E-08 2.36E-08
2.15E-08
res: 2.13E-08 1.75E-08 1.48E-08 1.15E-08 1.55E-08 1.03E-08 1.12E-08
1.79E-05
ene: -2.93E-01 -2.17E-01 -1.59E-01 -1.47E-01 -9.25E-02 -7.61E-02 -6.45E-02
-5.25E-02
ene: -2.36E-02 -1.79E-02 -9.45E-03 7.56E-04 3.21E-03 5.64E-03 9.84E-03
1.75E-02
ene: 1.99E-02 2.56E-02 2.99E-02 4.22E-02 4.64E-02 4.84E-02 5.19E-02
5.79E-02
ene: 7.11E-02 7.88E-02 8.47E-02 1.09E-01 1.18E-01 1.53E-01 1.84E-01
2.01E-01
ene: 2.22E-01 2.60E-01 2.89E-01 3.04E-01 3.14E-01 3.56E-01 3.98E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11064
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9294E-01 -2.1728E-01 -1.5925E-01 -1.4688E-01 -9.2466E-02 -7.6126E-02
-6.4545E-02 -5.2482E-02 -2.3639E-02 -1.7889E-02 -9.4513E-03 7.5646E-04
3.2110E-03 5.6372E-03 9.8434E-03 1.7474E-02 1.9916E-02 2.5604E-02
2.9933E-02 4.2201E-02 4.6353E-02 4.8369E-02 5.1937E-02 5.7863E-02
7.1088E-02 7.8751E-02 8.4726E-02 1.0863E-01 1.1773E-01 1.5337E-01
1.8440E-01 2.0105E-01 2.2166E-01 2.5963E-01 2.8875E-01 3.0397E-01
3.1367E-01 3.5635E-01 3.9807E-01 4.3016E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 1.28E-09 2.83E-09 4.93E-09 9.95E-09 1.06E-08 1.57E-08 1.61E-08
2.00E-08
res: 2.02E-08 2.29E-08 1.96E-08 1.63E-08 1.64E-08 1.94E-08 1.99E-08
1.71E-08
res: 1.28E-08 1.34E-08 1.62E-08 8.46E-09 6.82E-09 6.86E-09 6.83E-09
6.40E-09
res: 6.72E-09 1.47E-08 1.75E-08 1.92E-08 2.37E-08 2.14E-08 2.11E-08
2.28E-08
res: 2.07E-08 1.66E-08 1.63E-08 1.04E-08 1.56E-08 7.27E-09 9.27E-09
7.54E-09
ene: -2.82E-01 -2.28E-01 -1.66E-01 -1.49E-01 -9.56E-02 -8.11E-02 -5.66E-02
-4.97E-02
ene: -2.85E-02 -1.42E-02 -4.79E-03 -6.55E-04 6.62E-04 2.51E-03 1.30E-02
1.54E-02
ene: 1.95E-02 2.50E-02 2.96E-02 3.86E-02 4.63E-02 4.76E-02 5.25E-02
5.78E-02
ene: 6.82E-02 7.71E-02 8.78E-02 1.07E-01 1.32E-01 1.55E-01 1.84E-01
2.09E-01
ene: 2.26E-01 2.74E-01 2.97E-01 3.28E-01 3.38E-01 3.67E-01 3.84E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11076
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8162E-01 -2.2805E-01 -1.6621E-01 -1.4909E-01 -9.5591E-02 -8.1120E-02
-5.6602E-02 -4.9734E-02 -2.8544E-02 -1.4180E-02 -4.7870E-03 -6.5469E-04
6.6156E-04 2.5121E-03 1.3035E-02 1.5353E-02 1.9505E-02 2.5006E-02
2.9586E-02 3.8571E-02 4.6299E-02 4.7606E-02 5.2452E-02 5.7771E-02
6.8169E-02 7.7110E-02 8.7816E-02 1.0682E-01 1.3231E-01 1.5512E-01
1.8449E-01 2.0891E-01 2.2600E-01 2.7379E-01 2.9662E-01 3.2834E-01
3.3767E-01 3.6720E-01 3.8363E-01 3.8707E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 1.54E-09 2.08E-09 6.36E-09 8.82E-09 1.02E-08 1.27E-08 1.89E-08
1.95E-08
res: 2.14E-08 2.12E-08 1.72E-08 1.58E-08 1.85E-08 2.03E-08 1.61E-08
1.45E-08
res: 1.61E-08 1.86E-08 1.05E-08 9.28E-09 6.50E-09 5.87E-09 5.57E-09
5.74E-09
res: 8.80E-09 1.19E-08 1.76E-08 1.87E-08 2.23E-08 2.18E-08 2.15E-08
2.04E-08
res: 2.04E-08 1.84E-08 1.31E-08 1.05E-08 1.33E-08 1.59E-08 1.77E-07
1.96E-05
ene: -2.66E-01 -2.46E-01 -1.63E-01 -1.55E-01 -9.56E-02 -8.96E-02 -4.61E-02
-3.99E-02
ene: -3.68E-02 -2.54E-02 -2.49E-03 -2.05E-03 3.49E-03 7.83E-03 1.13E-02
1.67E-02
ene: 1.99E-02 2.03E-02 3.01E-02 3.35E-02 4.61E-02 4.69E-02 5.56E-02
5.75E-02
ene: 6.91E-02 7.30E-02 9.32E-02 9.95E-02 1.48E-01 1.53E-01 1.95E-01
2.20E-01
ene: 2.32E-01 2.58E-01 3.05E-01 3.35E-01 3.54E-01 3.63E-01 4.03E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11088
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6555E-01 -2.4638E-01 -1.6266E-01 -1.5479E-01 -9.5627E-02 -8.9635E-02
-4.6084E-02 -3.9905E-02 -3.6819E-02 -2.5424E-02 -2.4876E-03 -2.0549E-03
3.4852E-03 7.8272E-03 1.1304E-02 1.6735E-02 1.9856E-02 2.0271E-02
3.0072E-02 3.3479E-02 4.6131E-02 4.6879E-02 5.5558E-02 5.7523E-02
6.9131E-02 7.2984E-02 9.3194E-02 9.9482E-02 1.4836E-01 1.5333E-01
1.9507E-01 2.2029E-01 2.3231E-01 2.5848E-01 3.0503E-01 3.3517E-01
3.5414E-01 3.6323E-01 4.0262E-01 4.1350E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 1.61E-09 3.04E-09 5.93E-09 1.02E-08 1.46E-08 1.85E-08 1.62E-08
2.39E-08
res: 2.13E-08 2.23E-08 2.05E-08 1.94E-08 1.05E-08 9.95E-09 1.96E-08
2.05E-08
res: 2.31E-08 2.29E-08 2.06E-08 2.01E-08 7.38E-09 7.47E-09 7.29E-09
1.12E-08
res: 9.94E-09 1.12E-08 1.90E-08 2.10E-08 1.44E-08 2.09E-08 1.88E-08
2.22E-08
res: 2.13E-08 2.19E-08 1.91E-08 1.74E-08 1.50E-08 1.30E-08 9.16E-09
7.57E-09
ene: -2.55E-01 -2.02E-01 -1.80E-01 -1.46E-01 -8.87E-02 -8.38E-02 -6.59E-02
-4.02E-02
ene: -3.22E-02 -2.85E-02 -1.28E-02 -6.06E-03 7.88E-03 1.08E-02 1.81E-02
2.00E-02
ene: 2.50E-02 3.18E-02 3.62E-02 4.35E-02 4.98E-02 5.02E-02 5.65E-02
6.02E-02
ene: 6.13E-02 6.55E-02 7.98E-02 8.17E-02 1.09E-01 1.23E-01 1.92E-01
1.93E-01
ene: 2.05E-01 2.21E-01 2.52E-01 2.77E-01 2.92E-01 3.29E-01 3.71E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11100
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5549E-01 -2.0246E-01 -1.7986E-01 -1.4609E-01 -8.8689E-02 -8.3822E-02
-6.5945E-02 -4.0238E-02 -3.2202E-02 -2.8514E-02 -1.2778E-02 -6.0585E-03
7.8819E-03 1.0836E-02 1.8053E-02 2.0020E-02 2.5007E-02 3.1834E-02
3.6181E-02 4.3466E-02 4.9799E-02 5.0198E-02 5.6468E-02 6.0203E-02
6.1256E-02 6.5478E-02 7.9822E-02 8.1679E-02 1.0918E-01 1.2302E-01
1.9241E-01 1.9311E-01 2.0534E-01 2.2075E-01 2.5187E-01 2.7727E-01
2.9219E-01 3.2877E-01 3.7119E-01 4.1597E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 1.69E-09 3.32E-09 6.00E-09 9.52E-09 1.09E-08 1.71E-08 1.81E-08
2.15E-08
res: 2.13E-08 2.34E-08 2.01E-08 1.83E-08 1.36E-08 1.39E-08 1.62E-08
1.40E-08
res: 2.25E-08 1.63E-08 2.19E-08 1.97E-08 9.24E-09 7.93E-09 4.94E-09
1.37E-08
res: 1.10E-08 1.06E-08 1.64E-08 1.92E-08 1.94E-08 2.28E-08 2.14E-08
2.14E-08
res: 2.29E-08 1.86E-08 1.74E-08 1.75E-08 1.39E-08 1.18E-08 9.86E-09
2.15E-08
ene: -2.50E-01 -1.98E-01 -1.83E-01 -1.51E-01 -9.83E-02 -8.48E-02 -5.87E-02
-4.54E-02
ene: -3.75E-02 -2.42E-02 -1.17E-02 -3.22E-03 5.12E-03 7.30E-03 1.35E-02
1.68E-02
ene: 2.55E-02 3.17E-02 3.57E-02 4.11E-02 5.11E-02 5.27E-02 5.63E-02
5.79E-02
ene: 6.32E-02 6.46E-02 7.39E-02 7.67E-02 1.21E-01 1.40E-01 1.90E-01
1.92E-01
ene: 2.15E-01 2.30E-01 2.55E-01 2.71E-01 3.22E-01 3.69E-01 3.77E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11112
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5016E-01 -1.9820E-01 -1.8312E-01 -1.5148E-01 -9.8331E-02 -8.4828E-02
-5.8724E-02 -4.5367E-02 -3.7519E-02 -2.4167E-02 -1.1726E-02 -3.2216E-03
5.1179E-03 7.3023E-03 1.3502E-02 1.6784E-02 2.5520E-02 3.1665E-02
3.5706E-02 4.1097E-02 5.1147E-02 5.2705E-02 5.6317E-02 5.7871E-02
6.3165E-02 6.4644E-02 7.3874E-02 7.6747E-02 1.2134E-01 1.3989E-01
1.9002E-01 1.9247E-01 2.1456E-01 2.2981E-01 2.5507E-01 2.7081E-01
3.2218E-01 3.6901E-01 3.7713E-01 4.1716E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 2.10E-09 4.74E-09 4.65E-09 8.53E-09 8.71E-09 1.60E-08 1.47E-08
1.92E-08
res: 2.03E-08 2.26E-08 2.22E-08 2.24E-08 1.23E-08 1.33E-08 1.45E-08
1.37E-08
res: 2.15E-08 1.53E-08 1.78E-08 2.23E-08 7.52E-09 5.46E-09 7.69E-09
7.50E-09
res: 5.19E-09 1.25E-08 1.41E-08 1.76E-08 2.21E-08 2.30E-08 2.28E-08
2.28E-08
res: 1.99E-08 1.89E-08 1.62E-08 1.51E-08 1.28E-08 2.02E-08 1.22E-07
2.10E-06
ene: -2.40E-01 -1.93E-01 -1.90E-01 -1.59E-01 -1.03E-01 -8.53E-02 -6.61E-02
-5.23E-02
ene: -3.36E-02 -1.56E-02 -1.00E-02 -2.87E-03 7.19E-04 3.34E-03 1.16E-02
1.44E-02
ene: 2.30E-02 2.69E-02 3.45E-02 3.69E-02 5.13E-02 5.34E-02 5.66E-02
5.75E-02
ene: 6.34E-02 6.47E-02 7.26E-02 7.44E-02 1.38E-01 1.54E-01 1.76E-01
1.98E-01
ene: 2.25E-01 2.52E-01 2.67E-01 3.04E-01 3.52E-01 3.87E-01 3.97E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11124
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3989E-01 -1.9343E-01 -1.8976E-01 -1.5934E-01 -1.0330E-01 -8.5272E-02
-6.6076E-02 -5.2261E-02 -3.3637E-02 -1.5599E-02 -1.0038E-02 -2.8655E-03
7.1893E-04 3.3385E-03 1.1590E-02 1.4422E-02 2.2975E-02 2.6896E-02
3.4488E-02 3.6929E-02 5.1291E-02 5.3367E-02 5.6605E-02 5.7468E-02
6.3386E-02 6.4743E-02 7.2574E-02 7.4439E-02 1.3766E-01 1.5438E-01
1.7567E-01 1.9807E-01 2.2469E-01 2.5172E-01 2.6701E-01 3.0446E-01
3.5229E-01 3.8654E-01 3.9686E-01 4.0229E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 2.74E-09 3.80E-09 5.54E-09 7.21E-09 8.87E-09 1.21E-08 1.50E-08
1.77E-08
res: 2.23E-08 2.22E-08 2.20E-08 1.96E-08 1.31E-08 1.70E-08 1.81E-08
1.48E-08
res: 1.64E-08 1.78E-08 1.34E-08 1.98E-08 5.68E-09 5.27E-09 6.11E-09
7.78E-09
res: 6.36E-09 1.00E-08 1.39E-08 1.53E-08 2.17E-08 2.24E-08 2.32E-08
2.32E-08
res: 1.87E-08 1.77E-08 1.69E-08 1.61E-08 9.57E-09 7.07E-09 9.44E-09
1.36E-06
ene: -2.26E-01 -2.09E-01 -1.80E-01 -1.69E-01 -1.00E-01 -9.07E-02 -6.95E-02
-6.25E-02
ene: -2.26E-02 -1.42E-02 -6.70E-03 -5.00E-03 7.46E-04 4.43E-03 6.08E-03
1.03E-02
ene: 2.34E-02 2.45E-02 3.09E-02 3.19E-02 5.16E-02 5.23E-02 5.88E-02
5.95E-02
ene: 6.24E-02 6.36E-02 7.34E-02 7.41E-02 1.49E-01 1.59E-01 1.73E-01
1.88E-01
ene: 2.50E-01 2.80E-01 2.95E-01 3.26E-01 3.43E-01 3.69E-01 3.87E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11136
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2553E-01 -2.0882E-01 -1.7962E-01 -1.6870E-01 -1.0008E-01 -9.0722E-02
-6.9520E-02 -6.2544E-02 -2.2639E-02 -1.4201E-02 -6.6991E-03 -4.9998E-03
7.4641E-04 4.4294E-03 6.0751E-03 1.0338E-02 2.3439E-02 2.4549E-02
3.0894E-02 3.1893E-02 5.1645E-02 5.2277E-02 5.8752E-02 5.9509E-02
6.2374E-02 6.3597E-02 7.3401E-02 7.4067E-02 1.4896E-01 1.5873E-01
1.7258E-01 1.8800E-01 2.4985E-01 2.8029E-01 2.9475E-01 3.2612E-01
3.4321E-01 3.6855E-01 3.8693E-01 4.1174E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 5.18E-10 1.01E-09 5.26E-09 1.06E-08 1.31E-08 1.21E-08 1.93E-08
2.17E-08
res: 1.80E-08 1.64E-08 1.58E-08 8.51E-09 1.67E-08 8.83E-09 5.50E-09
1.03E-08
res: 1.11E-08 1.27E-08 9.84E-09 1.08E-08 7.86E-09 2.84E-09 1.90E-08
5.23E-09
res: 1.30E-08 2.21E-08 1.03E-08 2.04E-08 2.46E-08 2.00E-08 2.59E-08
2.16E-08
res: 8.62E-09 9.69E-09 1.02E-08 1.46E-08 7.73E-09 1.21E-08 9.03E-09
1.73E-08
ene: -3.34E-01 -2.76E-01 -1.60E-01 -1.38E-01 -1.11E-01 -7.12E-02 -4.63E-02
-2.47E-02
ene: -1.58E-02 -1.28E-02 -8.21E-03 -2.03E-03 4.69E-03 1.19E-02 1.70E-02
1.94E-02
ene: 2.27E-02 2.63E-02 3.65E-02 4.02E-02 4.18E-02 5.30E-02 5.49E-02
5.82E-02
ene: 7.39E-02 7.98E-02 9.76E-02 1.24E-01 1.55E-01 1.93E-01 2.23E-01
2.54E-01
ene: 2.89E-01 2.98E-01 3.07E-01 3.31E-01 3.60E-01 3.76E-01 3.81E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11148
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3355E-01 -2.7556E-01 -1.5989E-01 -1.3806E-01 -1.1077E-01 -7.1237E-02
-4.6294E-02 -2.4694E-02 -1.5826E-02 -1.2840E-02 -8.2056E-03 -2.0304E-03
4.6860E-03 1.1893E-02 1.6991E-02 1.9394E-02 2.2663E-02 2.6348E-02
3.6455E-02 4.0223E-02 4.1754E-02 5.2956E-02 5.4896E-02 5.8198E-02
7.3914E-02 7.9773E-02 9.7576E-02 1.2445E-01 1.5537E-01 1.9284E-01
2.2308E-01 2.5443E-01 2.8856E-01 2.9782E-01 3.0653E-01 3.3132E-01
3.6020E-01 3.7626E-01 3.8067E-01 3.9977E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 6.13E-10 1.12E-09 2.52E-09 9.09E-09 1.34E-08 1.82E-08 2.43E-08
2.42E-08
res: 1.69E-08 1.54E-08 1.59E-08 1.43E-08 1.35E-08 1.21E-08 7.95E-09
9.95E-09
res: 7.83E-09 8.64E-09 1.16E-08 9.41E-09 1.12E-08 3.49E-09 6.10E-09
1.88E-08
res: 1.13E-08 2.16E-08 1.46E-08 2.07E-08 2.66E-08 2.02E-08 2.50E-08
1.61E-08
res: 1.54E-08 9.97E-09 1.10E-08 1.30E-08 1.06E-08 8.53E-09 1.18E-08
5.28E-07
ene: -3.28E-01 -2.73E-01 -1.90E-01 -1.52E-01 -9.08E-02 -5.98E-02 -4.17E-02
-2.72E-02
ene: -1.55E-02 -8.30E-03 -5.87E-03 -1.38E-03 3.83E-03 1.11E-02 1.64E-02
2.03E-02
ene: 2.35E-02 2.94E-02 3.48E-02 4.10E-02 4.17E-02 5.17E-02 5.53E-02
5.94E-02
ene: 7.11E-02 8.44E-02 1.04E-01 1.32E-01 1.50E-01 1.97E-01 2.34E-01
2.56E-01
ene: 2.72E-01 2.88E-01 3.05E-01 3.22E-01 3.50E-01 3.69E-01 3.80E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11160
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2753E-01 -2.7284E-01 -1.9026E-01 -1.5249E-01 -9.0788E-02 -5.9755E-02
-4.1713E-02 -2.7216E-02 -1.5516E-02 -8.2996E-03 -5.8671E-03 -1.3777E-03
3.8279E-03 1.1104E-02 1.6414E-02 2.0293E-02 2.3534E-02 2.9444E-02
3.4765E-02 4.0954E-02 4.1688E-02 5.1705E-02 5.5276E-02 5.9370E-02
7.1077E-02 8.4444E-02 1.0393E-01 1.3205E-01 1.5032E-01 1.9672E-01
2.3411E-01 2.5595E-01 2.7234E-01 2.8826E-01 3.0492E-01 3.2152E-01
3.5000E-01 3.6887E-01 3.7967E-01 4.0811E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 6.08E-10 1.13E-09 1.64E-09 5.50E-09 1.74E-08 2.52E-08 2.28E-08
2.26E-08
res: 1.85E-08 1.67E-08 1.67E-08 1.57E-08 9.40E-09 8.85E-09 1.49E-08
1.10E-08
res: 8.65E-09 7.62E-09 1.06E-08 9.27E-09 1.14E-08 6.66E-09 5.06E-09
1.66E-08
res: 1.72E-08 2.08E-08 2.26E-08 2.11E-08 2.61E-08 2.02E-08 1.48E-08
2.20E-08
res: 1.86E-08 1.41E-08 1.35E-08 1.20E-08 8.70E-09 1.21E-08 8.38E-09
1.28E-06
ene: -3.16E-01 -2.72E-01 -2.12E-01 -1.77E-01 -7.62E-02 -4.85E-02 -4.10E-02
-1.94E-02
ene: -1.40E-02 -8.54E-03 -4.39E-03 -8.29E-05 3.46E-03 1.28E-02 1.53E-02
2.14E-02
ene: 2.57E-02 3.17E-02 3.39E-02 3.90E-02 4.36E-02 5.03E-02 5.28E-02
6.08E-02
ene: 7.00E-02 8.11E-02 1.22E-01 1.46E-01 1.62E-01 2.00E-01 2.35E-01
2.47E-01
ene: 2.63E-01 2.80E-01 2.97E-01 3.03E-01 3.34E-01 3.59E-01 3.63E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11172
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1588E-01 -2.7201E-01 -2.1219E-01 -1.7696E-01 -7.6216E-02 -4.8509E-02
-4.0983E-02 -1.9421E-02 -1.3985E-02 -8.5364E-03 -4.3935E-03 -8.2861E-05
3.4631E-03 1.2811E-02 1.5285E-02 2.1445E-02 2.5671E-02 3.1744E-02
3.3858E-02 3.8955E-02 4.3574E-02 5.0335E-02 5.2828E-02 6.0824E-02
7.0039E-02 8.1103E-02 1.2173E-01 1.4606E-01 1.6163E-01 1.9987E-01
2.3531E-01 2.4675E-01 2.6266E-01 2.7996E-01 2.9739E-01 3.0264E-01
3.3373E-01 3.5870E-01 3.6336E-01 4.0865E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 7.46E-10 8.42E-10 2.05E-09 3.29E-09 2.18E-08 2.46E-08 2.29E-08
2.01E-08
res: 1.88E-08 1.72E-08 1.78E-08 1.69E-08 7.06E-09 7.42E-09 1.68E-08
1.51E-08
res: 9.94E-09 9.86E-09 7.52E-09 7.53E-09 1.04E-08 8.31E-09 8.81E-09
1.24E-08
res: 2.24E-08 2.50E-08 2.51E-08 2.11E-08 2.32E-08 1.92E-08 1.71E-08
1.89E-08
res: 1.99E-08 1.61E-08 1.85E-08 1.57E-08 8.60E-09 9.68E-09 1.08E-08
6.73E-05
ene: -3.00E-01 -2.82E-01 -2.14E-01 -1.99E-01 -6.67E-02 -5.77E-02 -2.33E-02
-1.37E-02
ene: -1.26E-02 -9.83E-03 -8.20E-03 -3.40E-03 7.37E-03 1.09E-02 1.93E-02
2.15E-02
ene: 2.87E-02 3.13E-02 3.48E-02 3.68E-02 4.55E-02 4.83E-02 5.24E-02
5.67E-02
ene: 7.13E-02 7.47E-02 1.52E-01 1.65E-01 1.75E-01 1.88E-01 2.34E-01
2.35E-01
ene: 2.62E-01 2.68E-01 2.76E-01 2.97E-01 3.20E-01 3.26E-01 3.96E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11184
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9968E-01 -2.8217E-01 -2.1419E-01 -1.9940E-01 -6.6664E-02 -5.7675E-02
-2.3291E-02 -1.3712E-02 -1.2572E-02 -9.8274E-03 -8.2003E-03 -3.4028E-03
7.3730E-03 1.0903E-02 1.9300E-02 2.1461E-02 2.8708E-02 3.1338E-02
3.4782E-02 3.6753E-02 4.5481E-02 4.8260E-02 5.2386E-02 5.6736E-02
7.1334E-02 7.4676E-02 1.5183E-01 1.6475E-01 1.7518E-01 1.8758E-01
2.3444E-01 2.3517E-01 2.6170E-01 2.6841E-01 2.7572E-01 2.9736E-01
3.2004E-01 3.2621E-01 3.9586E-01 4.1523E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 6.86E-10 1.29E-09 6.69E-09 1.28E-08 1.39E-08 1.29E-08 1.90E-08
1.89E-08
res: 2.02E-08 2.18E-08 2.02E-08 1.25E-08 1.33E-08 1.01E-08 1.28E-08
1.44E-08
res: 1.29E-08 1.28E-08 7.36E-09 9.11E-09 7.61E-09 1.29E-08 3.71E-09
1.06E-08
res: 1.45E-08 1.98E-08 1.57E-08 1.83E-08 2.29E-08 2.08E-08 1.79E-08
2.29E-08
res: 1.99E-08 1.66E-08 1.04E-08 9.28E-09 1.07E-08 1.41E-08 1.22E-08
5.48E-08
ene: -3.18E-01 -2.62E-01 -1.50E-01 -1.34E-01 -1.03E-01 -6.33E-02 -4.63E-02
-3.50E-02
ene: -3.39E-02 -2.00E-02 -1.44E-02 -2.12E-03 5.16E-03 1.10E-02 1.33E-02
1.56E-02
ene: 1.98E-02 2.17E-02 3.35E-02 4.17E-02 4.81E-02 5.03E-02 5.56E-02
5.82E-02
ene: 7.63E-02 8.42E-02 9.19E-02 1.07E-01 1.34E-01 1.80E-01 2.07E-01
2.35E-01
ene: 2.58E-01 2.77E-01 2.97E-01 3.15E-01 3.50E-01 3.71E-01 3.92E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11196
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1841E-01 -2.6181E-01 -1.5031E-01 -1.3380E-01 -1.0300E-01 -6.3335E-02
-4.6256E-02 -3.4980E-02 -3.3947E-02 -2.0003E-02 -1.4440E-02 -2.1210E-03
5.1596E-03 1.0958E-02 1.3278E-02 1.5621E-02 1.9834E-02 2.1700E-02
3.3489E-02 4.1708E-02 4.8060E-02 5.0272E-02 5.5642E-02 5.8195E-02
7.6336E-02 8.4205E-02 9.1905E-02 1.0712E-01 1.3409E-01 1.7997E-01
2.0741E-01 2.3479E-01 2.5809E-01 2.7660E-01 2.9693E-01 3.1504E-01
3.4999E-01 3.7129E-01 3.9158E-01 4.0844E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 7.25E-10 1.34E-09 3.54E-09 1.07E-08 1.53E-08 1.55E-08 2.18E-08
1.92E-08
res: 2.42E-08 2.34E-08 1.72E-08 1.46E-08 1.74E-08 1.08E-08 7.23E-09
1.59E-08
res: 9.80E-09 1.03E-08 1.05E-08 8.50E-09 1.03E-08 7.28E-09 4.75E-09
1.45E-08
res: 1.31E-08 2.03E-08 1.95E-08 1.68E-08 2.41E-08 2.21E-08 1.92E-08
1.91E-08
res: 2.09E-08 1.70E-08 1.26E-08 1.33E-08 9.33E-09 1.10E-08 1.64E-08
8.28E-07
ene: -3.13E-01 -2.59E-01 -1.78E-01 -1.45E-01 -8.31E-02 -6.46E-02 -4.05E-02
-3.66E-02
ene: -3.08E-02 -1.70E-02 -8.63E-03 -5.48E-04 6.94E-04 6.02E-03 1.53E-02
1.61E-02
ene: 2.22E-02 2.54E-02 3.36E-02 4.22E-02 4.69E-02 4.99E-02 5.44E-02
5.97E-02
ene: 7.25E-02 9.14E-02 1.01E-01 1.10E-01 1.43E-01 1.68E-01 1.91E-01
2.29E-01
ene: 2.55E-01 2.84E-01 3.10E-01 3.38E-01 3.51E-01 3.77E-01 3.89E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11208
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1253E-01 -2.5933E-01 -1.7813E-01 -1.4545E-01 -8.3053E-02 -6.4603E-02
-4.0486E-02 -3.6578E-02 -3.0781E-02 -1.6989E-02 -8.6250E-03 -5.4816E-04
6.9441E-04 6.0239E-03 1.5265E-02 1.6116E-02 2.2234E-02 2.5362E-02
3.3624E-02 4.2195E-02 4.6920E-02 4.9865E-02 5.4444E-02 5.9688E-02
7.2507E-02 9.1403E-02 1.0105E-01 1.0987E-01 1.4256E-01 1.6767E-01
1.9103E-01 2.2931E-01 2.5532E-01 2.8433E-01 3.1026E-01 3.3818E-01
3.5055E-01 3.7744E-01 3.8945E-01 4.0158E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 8.80E-10 1.42E-09 2.26E-09 6.57E-09 1.70E-08 1.95E-08 2.36E-08
2.07E-08
res: 2.22E-08 2.28E-08 1.95E-08 1.79E-08 1.32E-08 1.48E-08 7.74E-09
1.41E-08
res: 1.03E-08 1.09E-08 9.33E-09 8.98E-09 1.20E-08 6.77E-09 4.35E-09
1.20E-08
res: 1.79E-08 2.04E-08 1.94E-08 2.27E-08 2.12E-08 2.27E-08 2.23E-08
1.86E-08
res: 2.12E-08 1.98E-08 1.42E-08 1.05E-08 1.27E-08 1.01E-08 2.09E-06
1.93E-05
ene: -3.01E-01 -2.59E-01 -1.99E-01 -1.67E-01 -7.25E-02 -5.54E-02 -4.46E-02
-3.63E-02
ene: -2.30E-02 -1.33E-02 -7.17E-03 -9.43E-04 4.10E-04 5.77E-03 1.68E-02
1.85E-02
ene: 2.42E-02 2.97E-02 3.35E-02 4.10E-02 4.47E-02 4.63E-02 5.47E-02
6.04E-02
ene: 7.25E-02 8.91E-02 1.13E-01 1.26E-01 1.54E-01 1.61E-01 1.84E-01
2.09E-01
ene: 2.63E-01 2.83E-01 3.13E-01 3.31E-01 3.60E-01 3.83E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11220
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0118E-01 -2.5882E-01 -1.9870E-01 -1.6663E-01 -7.2486E-02 -5.5402E-02
-4.4588E-02 -3.6289E-02 -2.2999E-02 -1.3301E-02 -7.1712E-03 -9.4282E-04
4.0986E-04 5.7674E-03 1.6750E-02 1.8535E-02 2.4213E-02 2.9743E-02
3.3497E-02 4.1037E-02 4.4695E-02 4.6291E-02 5.4676E-02 6.0441E-02
7.2497E-02 8.9101E-02 1.1342E-01 1.2594E-01 1.5419E-01 1.6096E-01
1.8353E-01 2.0915E-01 2.6315E-01 2.8256E-01 3.1308E-01 3.3117E-01
3.6020E-01 3.8263E-01 3.9461E-01 4.0393E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 9.96E-10 1.31E-09 2.55E-09 3.99E-09 1.98E-08 2.14E-08 2.25E-08
2.18E-08
res: 1.96E-08 1.87E-08 2.08E-08 1.79E-08 1.31E-08 1.28E-08 1.21E-08
1.47E-08
res: 1.13E-08 7.81E-09 1.25E-08 1.22E-08 8.22E-09 8.54E-09 4.84E-09
6.43E-09
res: 2.19E-08 2.30E-08 1.97E-08 2.02E-08 2.31E-08 2.12E-08 2.11E-08
2.04E-08
res: 2.10E-08 2.13E-08 1.60E-08 1.48E-08 9.16E-09 8.19E-09 5.08E-08
1.21E-05
ene: -2.85E-01 -2.69E-01 -2.01E-01 -1.87E-01 -6.60E-02 -5.92E-02 -3.67E-02
-3.45E-02
ene: -2.13E-02 -1.55E-02 -6.86E-03 -4.55E-03 5.13E-03 7.94E-03 1.95E-02
2.15E-02
ene: 2.68E-02 3.10E-02 3.43E-02 3.81E-02 4.15E-02 4.33E-02 5.59E-02
5.83E-02
ene: 7.57E-02 8.15E-02 1.25E-01 1.39E-01 1.55E-01 1.71E-01 1.94E-01
1.96E-01
ene: 2.64E-01 2.68E-01 2.93E-01 3.25E-01 3.54E-01 3.76E-01 4.00E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11232
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8547E-01 -2.6865E-01 -2.0079E-01 -1.8714E-01 -6.6037E-02 -5.9172E-02
-3.6719E-02 -3.4490E-02 -2.1314E-02 -1.5535E-02 -6.8578E-03 -4.5508E-03
5.1302E-03 7.9367E-03 1.9532E-02 2.1543E-02 2.6840E-02 3.0970E-02
3.4347E-02 3.8142E-02 4.1485E-02 4.3335E-02 5.5867E-02 5.8325E-02
7.5727E-02 8.1516E-02 1.2479E-01 1.3874E-01 1.5501E-01 1.7068E-01
1.9358E-01 1.9559E-01 2.6445E-01 2.6823E-01 2.9342E-01 3.2457E-01
3.5365E-01 3.7550E-01 3.9966E-01 4.1244E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 1.05E-09 1.99E-09 9.95E-09 1.04E-08 1.19E-08 1.87E-08 1.49E-08
1.88E-08
res: 2.27E-08 2.24E-08 2.04E-08 1.96E-08 2.13E-08 1.41E-08 1.77E-08
1.65E-08
res: 1.58E-08 1.76E-08 8.54E-09 1.01E-08 6.71E-09 1.27E-08 5.53E-09
5.44E-09
res: 1.35E-08 1.71E-08 1.68E-08 1.95E-08 1.92E-08 2.42E-08 2.13E-08
2.05E-08
res: 2.07E-08 1.68E-08 1.83E-08 1.21E-08 1.43E-08 1.47E-08 7.79E-07
5.12E-06
ene: -2.89E-01 -2.35E-01 -1.47E-01 -1.39E-01 -9.17E-02 -8.04E-02 -6.97E-02
-4.23E-02
ene: -3.17E-02 -1.44E-02 -1.19E-02 2.35E-05 5.07E-03 7.05E-03 1.22E-02
1.48E-02
ene: 1.88E-02 2.37E-02 3.19E-02 4.29E-02 4.52E-02 4.83E-02 5.63E-02
5.89E-02
ene: 7.26E-02 7.81E-02 8.51E-02 1.03E-01 1.12E-01 1.55E-01 2.01E-01
2.06E-01
ene: 2.28E-01 2.47E-01 2.65E-01 2.93E-01 3.15E-01 3.60E-01 4.07E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11244
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8880E-01 -2.3514E-01 -1.4670E-01 -1.3854E-01 -9.1685E-02 -8.0360E-02
-6.9662E-02 -4.2316E-02 -3.1680E-02 -1.4365E-02 -1.1917E-02 2.3452E-05
5.0710E-03 7.0474E-03 1.2230E-02 1.4815E-02 1.8785E-02 2.3690E-02
3.1851E-02 4.2882E-02 4.5224E-02 4.8273E-02 5.6261E-02 5.8862E-02
7.2650E-02 7.8130E-02 8.5135E-02 1.0278E-01 1.1250E-01 1.5506E-01
2.0055E-01 2.0629E-01 2.2844E-01 2.4701E-01 2.6478E-01 2.9306E-01
3.1484E-01 3.5984E-01 4.0724E-01 4.1829E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 1.14E-09 2.15E-09 6.57E-09 1.03E-08 1.14E-08 1.42E-08 1.98E-08
1.91E-08
res: 2.19E-08 2.31E-08 1.98E-08 2.07E-08 2.19E-08 1.19E-08 1.93E-08
1.32E-08
res: 1.46E-08 1.44E-08 1.02E-08 1.03E-08 6.54E-09 8.49E-09 7.50E-09
7.18E-09
res: 9.32E-09 1.71E-08 1.94E-08 1.97E-08 1.93E-08 2.42E-08 2.20E-08
2.10E-08
res: 2.19E-08 1.50E-08 1.62E-08 1.48E-08 1.30E-08 1.26E-08 9.63E-09
9.81E-09
ene: -2.83E-01 -2.33E-01 -1.59E-01 -1.47E-01 -9.48E-02 -8.37E-02 -5.90E-02
-4.52E-02
ene: -2.86E-02 -1.40E-02 -8.83E-03 4.09E-04 1.28E-03 3.48E-03 1.49E-02
1.63E-02
ene: 2.11E-02 2.43E-02 3.20E-02 4.20E-02 4.57E-02 4.94E-02 5.48E-02
5.77E-02
ene: 6.88E-02 8.00E-02 9.04E-02 1.06E-01 1.18E-01 1.62E-01 1.86E-01
1.95E-01
ene: 2.31E-01 2.73E-01 2.80E-01 3.14E-01 3.28E-01 3.40E-01 3.83E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11256
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8323E-01 -2.3318E-01 -1.5906E-01 -1.4673E-01 -9.4787E-02 -8.3696E-02
-5.9034E-02 -4.5169E-02 -2.8586E-02 -1.4009E-02 -8.8329E-03 4.0879E-04
1.2802E-03 3.4848E-03 1.4899E-02 1.6339E-02 2.1068E-02 2.4278E-02
3.2044E-02 4.2046E-02 4.5726E-02 4.9377E-02 5.4788E-02 5.7675E-02
6.8840E-02 8.0002E-02 9.0358E-02 1.0626E-01 1.1796E-01 1.6172E-01
1.8628E-01 1.9510E-01 2.3143E-01 2.7295E-01 2.7990E-01 3.1369E-01
3.2817E-01 3.4016E-01 3.8298E-01 4.1922E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 1.35E-09 2.34E-09 4.22E-09 8.91E-09 9.38E-09 1.36E-08 2.04E-08
2.12E-08
res: 2.07E-08 2.42E-08 2.03E-08 2.15E-08 1.50E-08 1.80E-08 1.42E-08
1.66E-08
res: 1.49E-08 1.15E-08 1.37E-08 9.29E-09 6.66E-09 7.83E-09 5.25E-09
9.17E-09
res: 8.67E-09 1.62E-08 1.94E-08 1.88E-08 2.24E-08 2.22E-08 2.08E-08
2.47E-08
res: 1.99E-08 1.86E-08 1.57E-08 1.39E-08 1.03E-08 1.15E-08 7.69E-09
5.61E-08
ene: -2.73E-01 -2.33E-01 -1.75E-01 -1.55E-01 -9.97E-02 -8.56E-02 -5.20E-02
-4.24E-02
ene: -3.20E-02 -1.33E-02 -3.31E-03 -2.04E-03 4.74E-04 2.14E-03 1.47E-02
1.93E-02
ene: 2.41E-02 2.66E-02 3.07E-02 3.91E-02 4.62E-02 4.77E-02 5.46E-02
5.74E-02
ene: 6.75E-02 7.73E-02 9.66E-02 1.04E-01 1.33E-01 1.66E-01 1.86E-01
1.93E-01
ene: 2.44E-01 2.88E-01 3.00E-01 3.10E-01 3.34E-01 3.58E-01 3.74E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11268
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7252E-01 -2.3329E-01 -1.7522E-01 -1.5495E-01 -9.9667E-02 -8.5594E-02
-5.1952E-02 -4.2375E-02 -3.2022E-02 -1.3309E-02 -3.3084E-03 -2.0413E-03
4.7362E-04 2.1438E-03 1.4681E-02 1.9342E-02 2.4075E-02 2.6580E-02
3.0724E-02 3.9147E-02 4.6217E-02 4.7723E-02 5.4650E-02 5.7353E-02
6.7482E-02 7.7281E-02 9.6592E-02 1.0448E-01 1.3315E-01 1.6558E-01
1.8612E-01 1.9279E-01 2.4389E-01 2.8842E-01 2.9960E-01 3.0950E-01
3.3395E-01 3.5835E-01 3.7393E-01 3.9543E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 1.68E-09 2.21E-09 4.33E-09 6.11E-09 1.05E-08 1.26E-08 1.98E-08
2.06E-08
res: 2.34E-08 2.38E-08 1.90E-08 1.69E-08 1.75E-08 1.99E-08 1.42E-08
1.59E-08
res: 1.48E-08 1.84E-08 1.17E-08 9.56E-09 5.94E-09 6.41E-09 4.66E-09
6.45E-09
res: 1.14E-08 1.43E-08 1.86E-08 1.84E-08 2.21E-08 2.21E-08 2.05E-08
2.13E-08
res: 2.05E-08 2.05E-08 1.29E-08 1.25E-08 1.17E-08 1.43E-08 8.76E-09
2.26E-08
ene: -2.58E-01 -2.42E-01 -1.77E-01 -1.68E-01 -9.71E-02 -9.08E-02 -4.89E-02
-4.35E-02
ene: -2.83E-02 -1.98E-02 -2.80E-03 -2.11E-03 3.90E-03 6.53E-03 1.46E-02
2.17E-02
ene: 2.41E-02 2.55E-02 3.11E-02 3.56E-02 4.58E-02 4.60E-02 5.58E-02
5.72E-02
ene: 6.91E-02 7.30E-02 9.95E-02 1.02E-01 1.46E-01 1.55E-01 2.03E-01
2.14E-01
ene: 2.53E-01 2.66E-01 3.00E-01 3.20E-01 3.33E-01 3.51E-01 3.83E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11280
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5787E-01 -2.4244E-01 -1.7747E-01 -1.6760E-01 -9.7075E-02 -9.0764E-02
-4.8941E-02 -4.3524E-02 -2.8271E-02 -1.9752E-02 -2.7975E-03 -2.1060E-03
3.9016E-03 6.5284E-03 1.4587E-02 2.1715E-02 2.4146E-02 2.5500E-02
3.1124E-02 3.5557E-02 4.5769E-02 4.6047E-02 5.5761E-02 5.7198E-02
6.9062E-02 7.3009E-02 9.9470E-02 1.0171E-01 1.4623E-01 1.5485E-01
2.0341E-01 2.1409E-01 2.5308E-01 2.6588E-01 3.0012E-01 3.2018E-01
3.3320E-01 3.5143E-01 3.8341E-01 3.9805E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 1.78E-09 2.65E-09 5.12E-09 8.24E-09 1.62E-08 2.00E-08 1.82E-08
2.15E-08
res: 2.20E-08 2.24E-08 2.18E-08 2.00E-08 1.29E-08 1.87E-08 2.30E-08
2.16E-08
res: 2.07E-08 2.15E-08 1.80E-08 1.64E-08 8.04E-09 1.45E-08 6.14E-09
8.33E-09
res: 1.16E-08 1.07E-08 1.51E-08 1.77E-08 2.27E-08 2.45E-08 2.12E-08
2.25E-08
res: 1.82E-08 1.93E-08 1.74E-08 1.66E-08 1.49E-08 1.12E-08 1.33E-08
8.71E-09
ene: -2.46E-01 -1.98E-01 -1.94E-01 -1.57E-01 -9.26E-02 -8.87E-02 -5.72E-02
-3.54E-02
ene: -3.04E-02 -2.23E-02 -6.53E-03 -1.71E-03 7.98E-03 1.04E-02 1.60E-02
1.79E-02
ene: 2.02E-02 2.74E-02 3.83E-02 4.28E-02 4.56E-02 4.79E-02 5.65E-02
5.95E-02
ene: 6.36E-02 6.71E-02 7.16E-02 7.60E-02 1.21E-01 1.33E-01 1.81E-01
1.97E-01
ene: 2.09E-01 2.16E-01 2.80E-01 3.07E-01 3.23E-01 3.31E-01 3.58E-01
3.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11292
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4628E-01 -1.9839E-01 -1.9367E-01 -1.5673E-01 -9.2625E-02 -8.8726E-02
-5.7185E-02 -3.5444E-02 -3.0392E-02 -2.2269E-02 -6.5324E-03 -1.7141E-03
7.9767E-03 1.0369E-02 1.5957E-02 1.7950E-02 2.0212E-02 2.7418E-02
3.8263E-02 4.2811E-02 4.5563E-02 4.7868E-02 5.6516E-02 5.9478E-02
6.3580E-02 6.7134E-02 7.1605E-02 7.5970E-02 1.2141E-01 1.3258E-01
1.8133E-01 1.9725E-01 2.0883E-01 2.1551E-01 2.7963E-01 3.0701E-01
3.2337E-01 3.3055E-01 3.5785E-01 3.6949E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 1.92E-09 3.45E-09 5.03E-09 8.28E-09 1.15E-08 1.73E-08 1.74E-08
1.87E-08
res: 2.23E-08 2.25E-08 2.22E-08 1.75E-08 2.11E-08 1.50E-08 1.76E-08
2.21E-08
res: 1.57E-08 2.06E-08 1.66E-08 1.71E-08 6.87E-09 1.18E-08 5.61E-09
8.86E-09
res: 1.03E-08 1.01E-08 1.21E-08 1.67E-08 2.30E-08 2.53E-08 2.14E-08
2.16E-08
res: 2.09E-08 1.83E-08 1.60E-08 1.72E-08 1.34E-08 1.24E-08 1.05E-08
1.90E-07
ene: -2.41E-01 -1.97E-01 -1.90E-01 -1.59E-01 -1.04E-01 -9.39E-02 -5.75E-02
-4.69E-02
ene: -3.09E-02 -1.64E-02 -6.95E-03 1.23E-03 3.83E-03 4.82E-03 1.71E-02
1.95E-02
ene: 2.04E-02 2.80E-02 3.58E-02 4.26E-02 4.68E-02 4.98E-02 5.67E-02
5.74E-02
ene: 6.36E-02 6.47E-02 7.00E-02 7.26E-02 1.33E-01 1.54E-01 1.89E-01
2.11E-01
ene: 2.18E-01 2.28E-01 2.63E-01 2.88E-01 3.26E-01 3.53E-01 3.68E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11304
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4125E-01 -1.9718E-01 -1.9002E-01 -1.5906E-01 -1.0404E-01 -9.3877E-02
-5.7530E-02 -4.6924E-02 -3.0851E-02 -1.6363E-02 -6.9524E-03 1.2301E-03
3.8262E-03 4.8210E-03 1.7071E-02 1.9544E-02 2.0384E-02 2.8028E-02
3.5803E-02 4.2640E-02 4.6811E-02 4.9789E-02 5.6714E-02 5.7446E-02
6.3577E-02 6.4745E-02 6.9987E-02 7.2618E-02 1.3251E-01 1.5379E-01
1.8882E-01 2.1098E-01 2.1802E-01 2.2754E-01 2.6328E-01 2.8782E-01
3.2625E-01 3.5320E-01 3.6752E-01 3.9636E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 2.29E-09 4.26E-09 5.09E-09 7.73E-09 8.37E-09 1.31E-08 1.18E-08
1.72E-08
res: 2.39E-08 2.01E-08 2.43E-08 1.99E-08 1.65E-08 1.74E-08 1.84E-08
1.69E-08
res: 1.67E-08 1.55E-08 1.69E-08 1.53E-08 6.10E-09 7.65E-09 5.19E-09
7.62E-09
res: 8.14E-09 7.23E-09 1.10E-08 1.50E-08 2.39E-08 2.41E-08 2.19E-08
2.11E-08
res: 2.18E-08 1.81E-08 1.57E-08 1.50E-08 1.36E-08 9.96E-09 1.17E-08
2.17E-08
ene: -2.32E-01 -1.98E-01 -1.84E-01 -1.64E-01 -1.13E-01 -9.92E-02 -7.23E-02
-6.03E-02
ene: -2.28E-02 -9.36E-03 -5.91E-03 -1.01E-03 6.32E-04 3.05E-03 1.44E-02
1.83E-02
ene: 2.38E-02 2.78E-02 3.37E-02 3.95E-02 4.84E-02 5.22E-02 5.40E-02
5.81E-02
ene: 6.18E-02 6.34E-02 6.95E-02 7.21E-02 1.49E-01 1.76E-01 2.02E-01
2.13E-01
ene: 2.28E-01 2.56E-01 2.67E-01 2.86E-01 3.42E-01 3.45E-01 3.83E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11316
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3171E-01 -1.9803E-01 -1.8373E-01 -1.6411E-01 -1.1267E-01 -9.9163E-02
-7.2254E-02 -6.0292E-02 -2.2823E-02 -9.3553E-03 -5.9072E-03 -1.0131E-03
6.3203E-04 3.0545E-03 1.4359E-02 1.8308E-02 2.3833E-02 2.7793E-02
3.3697E-02 3.9487E-02 4.8387E-02 5.2226E-02 5.4028E-02 5.8106E-02
6.1812E-02 6.3436E-02 6.9539E-02 7.2087E-02 1.4913E-01 1.7559E-01
2.0166E-01 2.1319E-01 2.2814E-01 2.5644E-01 2.6657E-01 2.8587E-01
3.4165E-01 3.4517E-01 3.8314E-01 3.8487E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 3.06E-09 3.91E-09 5.79E-09 6.95E-09 6.95E-09 8.70E-09 1.21E-08
1.45E-08
res: 2.39E-08 2.22E-08 2.04E-08 1.78E-08 1.85E-08 2.01E-08 1.83E-08
1.84E-08
res: 1.62E-08 1.38E-08 1.60E-08 1.24E-08 5.53E-09 5.23E-09 6.86E-09
8.71E-09
res: 5.43E-09 5.92E-09 1.12E-08 1.25E-08 2.37E-08 2.32E-08 2.25E-08
2.14E-08
res: 1.93E-08 1.72E-08 1.74E-08 1.55E-08 1.01E-08 7.94E-09 1.19E-08
4.92E-08
ene: -2.19E-01 -2.06E-01 -1.76E-01 -1.70E-01 -1.13E-01 -1.05E-01 -8.02E-02
-7.33E-02
ene: -1.50E-02 -9.93E-03 -4.14E-03 -2.72E-03 2.85E-03 6.28E-03 9.29E-03
1.34E-02
ene: 2.73E-02 2.87E-02 3.22E-02 3.48E-02 5.01E-02 5.16E-02 5.55E-02
5.81E-02
ene: 6.09E-02 6.22E-02 7.05E-02 7.16E-02 1.65E-01 1.81E-01 1.98E-01
2.18E-01
ene: 2.48E-01 2.70E-01 2.93E-01 3.10E-01 3.30E-01 3.51E-01 3.68E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11328
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1897E-01 -2.0596E-01 -1.7634E-01 -1.6971E-01 -1.1301E-01 -1.0537E-01
-8.0163E-02 -7.3325E-02 -1.5030E-02 -9.9341E-03 -4.1352E-03 -2.7226E-03
2.8478E-03 6.2757E-03 9.2877E-03 1.3434E-02 2.7339E-02 2.8698E-02
3.2205E-02 3.4838E-02 5.0053E-02 5.1586E-02 5.5548E-02 5.8137E-02
6.0925E-02 6.2227E-02 7.0486E-02 7.1633E-02 1.6494E-01 1.8138E-01
1.9759E-01 2.1784E-01 2.4763E-01 2.7021E-01 2.9282E-01 3.1027E-01
3.2965E-01 3.5134E-01 3.6829E-01 3.7305E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 5.42E-10 6.75E-10 6.78E-09 9.84E-09 1.17E-08 1.24E-08 2.28E-08
2.28E-08
res: 1.69E-08 1.56E-08 1.47E-08 1.03E-08 1.51E-08 6.64E-09 1.01E-08
1.24E-08
res: 1.52E-08 1.09E-08 1.09E-08 9.76E-09 1.08E-08 9.60E-09 3.33E-09
1.17E-08
res: 2.07E-08 2.11E-08 1.87E-08 2.72E-08 2.09E-08 2.07E-08 2.31E-08
2.17E-08
res: 1.08E-08 1.03E-08 1.05E-08 1.30E-08 1.30E-08 1.15E-08 1.08E-08
1.13E-08
ene: -3.18E-01 -2.98E-01 -1.50E-01 -1.41E-01 -1.05E-01 -9.07E-02 -3.43E-02
-2.81E-02
ene: -1.08E-02 -7.85E-03 -6.73E-03 -2.56E-03 9.06E-03 1.41E-02 1.45E-02
1.68E-02
ene: 2.00E-02 2.17E-02 3.51E-02 3.73E-02 4.71E-02 5.34E-02 5.58E-02
5.93E-02
ene: 7.44E-02 7.96E-02 1.08E-01 1.32E-01 1.47E-01 1.70E-01 2.44E-01
2.62E-01
ene: 2.90E-01 2.99E-01 3.13E-01 3.32E-01 3.44E-01 3.56E-01 3.71E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11340
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1804E-01 -2.9829E-01 -1.4996E-01 -1.4066E-01 -1.0540E-01 -9.0696E-02
-3.4252E-02 -2.8091E-02 -1.0757E-02 -7.8488E-03 -6.7313E-03 -2.5577E-03
9.0595E-03 1.4121E-02 1.4485E-02 1.6838E-02 1.9951E-02 2.1703E-02
3.5058E-02 3.7326E-02 4.7138E-02 5.3381E-02 5.5797E-02 5.9301E-02
7.4380E-02 7.9606E-02 1.0820E-01 1.3217E-01 1.4690E-01 1.7033E-01
2.4447E-01 2.6206E-01 2.8974E-01 2.9881E-01 3.1298E-01 3.3219E-01
3.4419E-01 3.5555E-01 3.7125E-01 3.8290E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 6.21E-10 7.54E-10 3.50E-09 5.61E-09 1.70E-08 1.94E-08 2.52E-08
2.46E-08
res: 1.76E-08 1.71E-08 1.27E-08 1.22E-08 1.14E-08 8.58E-09 1.14E-08
8.23E-09
res: 1.07E-08 9.44E-09 1.18E-08 1.05E-08 9.70E-09 4.98E-09 5.74E-09
1.21E-08
res: 2.27E-08 2.02E-08 1.81E-08 2.62E-08 2.07E-08 2.06E-08 2.49E-08
2.21E-08
res: 1.18E-08 1.20E-08 1.19E-08 1.17E-08 1.15E-08 1.44E-08 1.87E-08
2.52E-06
ene: -3.12E-01 -2.94E-01 -1.81E-01 -1.67E-01 -7.84E-02 -6.73E-02 -3.47E-02
-3.14E-02
ene: -1.19E-02 -8.57E-03 -2.96E-03 -1.53E-03 7.55E-03 1.17E-02 1.62E-02
1.93E-02
ene: 2.23E-02 2.45E-02 3.46E-02 3.69E-02 4.79E-02 5.27E-02 5.49E-02
5.98E-02
ene: 7.89E-02 8.69E-02 1.12E-01 1.30E-01 1.54E-01 1.76E-01 2.34E-01
2.53E-01
ene: 2.74E-01 2.87E-01 3.07E-01 3.17E-01 3.50E-01 3.72E-01 3.82E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11352
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1243E-01 -2.9354E-01 -1.8107E-01 -1.6715E-01 -7.8354E-02 -6.7291E-02
-3.4658E-02 -3.1381E-02 -1.1941E-02 -8.5661E-03 -2.9592E-03 -1.5278E-03
7.5457E-03 1.1654E-02 1.6180E-02 1.9342E-02 2.2345E-02 2.4527E-02
3.4599E-02 3.6936E-02 4.7919E-02 5.2690E-02 5.4874E-02 5.9782E-02
7.8871E-02 8.6919E-02 1.1165E-01 1.3031E-01 1.5444E-01 1.7649E-01
2.3375E-01 2.5289E-01 2.7401E-01 2.8670E-01 3.0726E-01 3.1703E-01
3.5048E-01 3.7186E-01 3.8201E-01 4.0151E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.3926E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1230E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 15 -185.98913237648 -1.045E-05 6.727E-05 2.121E-04 3.738E-04
1.088E-02
scprqt: <Vxc>= -4.6908774E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 15-5-off 9.8754E-01 -1.859891323765E+02 4.4413E-05, end=2

ITER STEP NUMBER 16
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 1.72E-10 6.42E-11 8.93E-11 4.91E-11 8.40E-11 5.49E-11 2.59E-10
1.27E-10
res: 1.71E-10 1.71E-10 1.74E-10 2.08E-10 1.43E-10 8.54E-11 6.89E-11
7.96E-11
res: 1.25E-10 1.34E-10 1.02E-10 2.07E-10 2.01E-10 1.02E-10 1.16E-10
3.05E-11
res: 2.06E-10 1.13E-10 2.18E-10 1.28E-10 2.83E-10 1.98E-10 2.99E-10
1.62E-10
res: 3.37E-10 3.69E-10 3.45E-10 5.52E-10 3.42E-10 4.27E-10 1.60E-09
1.18E-06
ene: -3.50E-01 -2.36E-01 -1.71E-01 -1.53E-01 -9.95E-02 -8.70E-02 -3.31E-02
-1.90E-02
ene: -1.72E-02 -1.64E-02 -1.10E-02 -2.81E-03 -8.55E-04 5.36E-03 1.59E-02
2.30E-02
ene: 2.44E-02 3.04E-02 3.90E-02 4.22E-02 4.52E-02 4.88E-02 5.36E-02
5.95E-02
ene: 6.82E-02 8.75E-02 8.98E-02 9.61E-02 1.55E-01 1.83E-01 2.20E-01
2.68E-01
ene: 2.94E-01 3.13E-01 3.18E-01 3.20E-01 3.74E-01 3.83E-01 3.94E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11532
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4961E-01 -2.3570E-01 -1.7059E-01 -1.5313E-01 -9.9522E-02 -8.7016E-02
-3.3106E-02 -1.8960E-02 -1.7166E-02 -1.6364E-02 -1.0991E-02 -2.8128E-03
-8.5455E-04 5.3554E-03 1.5876E-02 2.3004E-02 2.4438E-02 3.0446E-02
3.8966E-02 4.2179E-02 4.5222E-02 4.8835E-02 5.3609E-02 5.9516E-02
6.8172E-02 8.7457E-02 8.9783E-02 9.6128E-02 1.5508E-01 1.8301E-01
2.1960E-01 2.6783E-01 2.9404E-01 3.1303E-01 3.1765E-01 3.1983E-01
3.7362E-01 3.8302E-01 3.9379E-01 4.0789E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 1.72E-10 9.27E-11 6.39E-11 9.02E-11 7.75E-11 1.23E-10 1.81E-10
1.48E-10
res: 1.40E-10 1.48E-10 2.14E-10 1.58E-10 1.59E-10 1.39E-10 9.09E-11
1.52E-10
res: 1.60E-10 1.45E-10 9.68E-11 1.92E-10 1.97E-10 1.24E-10 1.08E-10
7.94E-11
res: 1.69E-10 8.94E-11 2.13E-10 2.39E-10 2.37E-10 2.42E-10 2.64E-10
1.86E-10
res: 4.48E-10 3.72E-10 4.80E-10 4.32E-10 2.29E-10 9.76E-10 2.71E-09
5.18E-08
ene: -3.43E-01 -2.46E-01 -1.77E-01 -1.57E-01 -1.01E-01 -6.70E-02 -4.94E-02
-2.03E-02
ene: -1.85E-02 -8.14E-03 -5.11E-03 -1.55E-03 -9.07E-05 5.80E-03 1.59E-02
2.35E-02
ene: 2.53E-02 2.98E-02 3.48E-02 4.18E-02 4.41E-02 4.71E-02 5.44E-02
5.73E-02
ene: 6.64E-02 8.07E-02 9.97E-02 1.03E-01 1.78E-01 2.02E-01 2.12E-01
2.71E-01
ene: 2.90E-01 3.03E-01 3.12E-01 3.19E-01 3.50E-01 3.75E-01 3.98E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11544
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4330E-01 -2.4574E-01 -1.7730E-01 -1.5713E-01 -1.0062E-01 -6.7007E-02
-4.9445E-02 -2.0261E-02 -1.8521E-02 -8.1392E-03 -5.1075E-03 -1.5538E-03
-9.0731E-05 5.7962E-03 1.5853E-02 2.3484E-02 2.5303E-02 2.9776E-02
3.4769E-02 4.1803E-02 4.4078E-02 4.7148E-02 5.4406E-02 5.7289E-02
6.6368E-02 8.0652E-02 9.9743E-02 1.0258E-01 1.7799E-01 2.0205E-01
2.1180E-01 2.7073E-01 2.9028E-01 3.0343E-01 3.1196E-01 3.1891E-01
3.5008E-01 3.7523E-01 3.9786E-01 4.0849E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 1.67E-10 1.43E-10 8.40E-11 9.34E-11 1.01E-10 1.61E-10 1.32E-10
1.39E-10
res: 1.51E-10 1.10E-10 1.75E-10 2.76E-10 1.37E-10 1.10E-10 1.34E-10
1.74E-10
res: 1.52E-10 1.23E-10 1.43E-10 1.37E-10 2.22E-10 1.63E-10 1.19E-10
1.27E-10
res: 1.57E-10 1.20E-10 2.14E-10 2.53E-10 3.06E-10 1.93E-10 1.91E-10
5.68E-10
res: 4.39E-10 5.55E-10 5.07E-10 5.07E-10 2.87E-10 4.39E-10 1.72E-09
5.42E-10
ene: -3.31E-01 -2.66E-01 -1.78E-01 -1.57E-01 -1.09E-01 -7.30E-02 -3.58E-02
-1.89E-02
ene: -1.72E-02 -6.33E-03 -2.62E-03 -1.09E-03 1.72E-03 1.00E-02 1.65E-02
2.17E-02
ene: 2.71E-02 2.83E-02 3.15E-02 3.98E-02 4.22E-02 4.63E-02 5.51E-02
5.57E-02
ene: 6.43E-02 7.14E-02 1.18E-01 1.22E-01 1.91E-01 2.03E-01 2.37E-01
2.74E-01
ene: 2.77E-01 2.98E-01 3.03E-01 3.19E-01 3.29E-01 3.65E-01 3.90E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11556
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3091E-01 -2.6634E-01 -1.7829E-01 -1.5653E-01 -1.0881E-01 -7.3036E-02
-3.5782E-02 -1.8889E-02 -1.7193E-02 -6.3346E-03 -2.6220E-03 -1.0910E-03
1.7189E-03 1.0015E-02 1.6544E-02 2.1679E-02 2.7140E-02 2.8324E-02
3.1501E-02 3.9795E-02 4.2180E-02 4.6275E-02 5.5097E-02 5.5729E-02
6.4252E-02 7.1355E-02 1.1752E-01 1.2198E-01 1.9114E-01 2.0257E-01
2.3684E-01 2.7407E-01 2.7686E-01 2.9768E-01 3.0290E-01 3.1892E-01
3.2870E-01 3.6474E-01 3.8986E-01 3.9451E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 1.58E-10 1.57E-10 9.46E-11 9.29E-11 1.12E-10 1.25E-10 1.68E-10
1.58E-10
res: 1.68E-10 1.31E-10 1.89E-10 2.50E-10 1.20E-10 1.58E-10 1.60E-10
1.27E-10
res: 1.52E-10 1.66E-10 1.23E-10 1.21E-10 2.20E-10 2.05E-10 1.17E-10
1.20E-10
res: 1.92E-10 1.49E-10 2.70E-10 1.85E-10 2.86E-10 1.87E-10 4.30E-10
4.48E-10
res: 4.97E-10 4.78E-10 5.46E-10 5.80E-10 2.80E-10 5.34E-10 5.38E-10
3.66E-09
ene: -3.13E-01 -2.91E-01 -1.71E-01 -1.62E-01 -1.06E-01 -9.26E-02 -1.87E-02
-1.57E-02
ene: -1.46E-02 -1.21E-02 -1.75E-03 1.99E-04 7.73E-03 1.08E-02 1.64E-02
1.78E-02
ene: 2.72E-02 2.82E-02 3.34E-02 3.66E-02 4.19E-02 4.36E-02 5.61E-02
5.65E-02
ene: 6.30E-02 6.51E-02 1.45E-01 1.49E-01 1.69E-01 1.88E-01 2.64E-01
2.75E-01
ene: 2.85E-01 2.94E-01 2.97E-01 3.14E-01 3.38E-01 3.57E-01 3.66E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11568
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1299E-01 -2.9064E-01 -1.7111E-01 -1.6151E-01 -1.0648E-01 -9.2587E-02
-1.8745E-02 -1.5709E-02 -1.4587E-02 -1.2060E-02 -1.7455E-03 1.9949E-04
7.7298E-03 1.0777E-02 1.6398E-02 1.7794E-02 2.7210E-02 2.8243E-02
3.3371E-02 3.6590E-02 4.1932E-02 4.3580E-02 5.6070E-02 5.6540E-02
6.3013E-02 6.5138E-02 1.4482E-01 1.4903E-01 1.6907E-01 1.8799E-01
2.6409E-01 2.7517E-01 2.8542E-01 2.9359E-01 2.9711E-01 3.1370E-01
3.3765E-01 3.5714E-01 3.6590E-01 3.7863E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 1.76E-10 6.41E-11 1.14E-10 5.20E-11 1.13E-10 1.24E-10 1.64E-10
1.28E-10
res: 9.69E-11 2.87E-10 1.80E-10 2.87E-10 9.02E-11 6.16E-11 1.07E-10
1.52E-10
res: 1.45E-10 9.04E-11 2.31E-10 1.80E-10 1.94E-10 6.87E-11 6.94E-11
1.44E-10
res: 2.98E-10 2.19E-10 1.09E-10 1.19E-10 3.76E-10 3.11E-10 1.87E-10
2.07E-10
res: 1.92E-10 1.68E-10 3.62E-10 4.35E-10 2.70E-10 5.77E-10 3.44E-10
8.39E-09
ene: -3.34E-01 -2.23E-01 -1.59E-01 -1.46E-01 -9.50E-02 -7.97E-02 -4.78E-02
-3.90E-02
ene: -2.76E-02 -1.53E-02 -8.85E-03 -3.46E-03 6.35E-03 7.99E-03 1.21E-02
1.88E-02
ene: 2.17E-02 2.78E-02 3.39E-02 3.72E-02 4.15E-02 4.81E-02 5.65E-02
6.00E-02
ene: 7.16E-02 8.31E-02 8.96E-02 1.01E-01 1.54E-01 1.64E-01 1.92E-01
2.09E-01
ene: 2.44E-01 2.94E-01 3.11E-01 3.38E-01 3.52E-01 3.86E-01 3.95E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11580
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3414E-01 -2.2344E-01 -1.5898E-01 -1.4620E-01 -9.5011E-02 -7.9674E-02
-4.7836E-02 -3.8950E-02 -2.7612E-02 -1.5257E-02 -8.8495E-03 -3.4601E-03
6.3515E-03 7.9928E-03 1.2117E-02 1.8848E-02 2.1675E-02 2.7754E-02
3.3949E-02 3.7239E-02 4.1458E-02 4.8119E-02 5.6485E-02 5.9954E-02
7.1579E-02 8.3076E-02 8.9646E-02 1.0074E-01 1.5367E-01 1.6360E-01
1.9158E-01 2.0919E-01 2.4403E-01 2.9427E-01 3.1059E-01 3.3789E-01
3.5156E-01 3.8639E-01 3.9491E-01 4.2133E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 1.74E-10 6.72E-11 6.81E-11 1.03E-10 8.52E-11 1.44E-10 1.96E-10
1.58E-10
res: 1.26E-10 2.07E-10 1.58E-10 2.89E-10 1.21E-10 9.19E-11 1.37E-10
1.95E-10
res: 1.70E-10 9.97E-11 1.97E-10 2.09E-10 1.35E-10 1.25E-10 6.41E-11
1.61E-10
res: 2.58E-10 2.10E-10 1.78E-10 2.00E-10 3.29E-10 2.39E-10 1.95E-10
2.39E-10
res: 1.92E-10 4.53E-10 1.98E-10 3.84E-10 3.93E-10 4.28E-10 1.61E-09
1.07E-06
ene: -3.28E-01 -2.33E-01 -1.66E-01 -1.49E-01 -9.42E-02 -6.21E-02 -5.55E-02
-4.66E-02
ene: -1.85E-02 -1.29E-02 -8.00E-03 -2.03E-03 6.42E-03 7.23E-03 8.91E-03
1.86E-02
ene: 2.18E-02 2.61E-02 3.29E-02 3.91E-02 4.28E-02 4.52E-02 5.38E-02
6.07E-02
ene: 7.73E-02 7.92E-02 8.39E-02 1.03E-01 1.50E-01 1.86E-01 2.02E-01
2.21E-01
ene: 2.36E-01 2.85E-01 3.26E-01 3.33E-01 3.49E-01 3.85E-01 3.92E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11592
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2796E-01 -2.3318E-01 -1.6605E-01 -1.4865E-01 -9.4201E-02 -6.2123E-02
-5.5490E-02 -4.6646E-02 -1.8535E-02 -1.2918E-02 -7.9980E-03 -2.0255E-03
6.4205E-03 7.2294E-03 8.9138E-03 1.8596E-02 2.1834E-02 2.6097E-02
3.2924E-02 3.9071E-02 4.2758E-02 4.5181E-02 5.3782E-02 6.0711E-02
7.7316E-02 7.9203E-02 8.3921E-02 1.0312E-01 1.4999E-01 1.8600E-01
2.0230E-01 2.2102E-01 2.3619E-01 2.8525E-01 3.2592E-01 3.3286E-01
3.4903E-01 3.8515E-01 3.9220E-01 4.2056E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 1.68E-10 1.37E-10 8.56E-11 1.07E-10 9.99E-11 1.88E-10 1.87E-10
1.16E-10
res: 1.15E-10 1.39E-10 1.67E-10 1.83E-10 2.59E-10 9.28E-11 1.36E-10
1.68E-10
res: 1.72E-10 1.22E-10 1.79E-10 1.12E-10 1.69E-10 1.61E-10 1.39E-10
1.49E-10
res: 1.60E-10 1.98E-10 3.03E-10 2.10E-10 3.12E-10 2.86E-10 1.82E-10
2.42E-10
res: 2.69E-10 3.54E-10 2.48E-10 2.67E-10 4.30E-10 3.53E-10 3.24E-09
1.87E-09
ene: -3.16E-01 -2.53E-01 -1.67E-01 -1.49E-01 -9.78E-02 -7.08E-02 -4.65E-02
-3.85E-02
ene: -1.85E-02 -1.23E-02 -3.89E-03 -2.28E-05 1.21E-03 5.35E-03 1.34E-02
1.78E-02
ene: 2.16E-02 2.37E-02 3.23E-02 3.74E-02 4.10E-02 4.69E-02 5.18E-02
6.10E-02
ene: 7.15E-02 7.63E-02 9.10E-02 1.24E-01 1.36E-01 2.11E-01 2.12E-01
2.37E-01
ene: 2.43E-01 2.70E-01 3.08E-01 3.30E-01 3.71E-01 3.75E-01 3.94E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11604
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1583E-01 -2.5303E-01 -1.6742E-01 -1.4865E-01 -9.7825E-02 -7.0793E-02
-4.6458E-02 -3.8489E-02 -1.8466E-02 -1.2290E-02 -3.8878E-03 -2.2776E-05
1.2060E-03 5.3474E-03 1.3358E-02 1.7822E-02 2.1554E-02 2.3742E-02
3.2291E-02 3.7417E-02 4.1010E-02 4.6865E-02 5.1778E-02 6.0957E-02
7.1515E-02 7.6313E-02 9.0993E-02 1.2372E-01 1.3602E-01 2.1052E-01
2.1195E-01 2.3708E-01 2.4312E-01 2.7042E-01 3.0775E-01 3.2960E-01
3.7125E-01 3.7450E-01 3.9421E-01 3.9695E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 1.57E-10 1.55E-10 9.82E-11 1.05E-10 1.27E-10 1.64E-10 1.71E-10
1.11E-10
res: 1.50E-10 1.54E-10 1.55E-10 1.21E-10 2.71E-10 2.05E-10 1.57E-10
1.14E-10
res: 1.66E-10 1.66E-10 1.66E-10 1.38E-10 1.60E-10 1.55E-10 9.01E-11
1.09E-10
res: 1.90E-10 1.91E-10 3.14E-10 3.12E-10 2.26E-10 2.55E-10 2.53E-10
2.42E-10
res: 3.19E-10 3.11E-10 2.02E-10 2.25E-10 3.43E-10 6.22E-10 1.77E-08
1.35E-08
ene: -2.98E-01 -2.77E-01 -1.61E-01 -1.53E-01 -9.55E-02 -8.51E-02 -3.80E-02
-2.93E-02
ene: -2.29E-02 -1.77E-02 -2.10E-03 9.62E-04 4.48E-03 5.86E-03 1.50E-02
1.78E-02
ene: 2.08E-02 2.14E-02 3.24E-02 3.37E-02 4.23E-02 4.39E-02 5.54E-02
5.89E-02
ene: 7.00E-02 7.25E-02 1.05E-01 1.20E-01 1.58E-01 1.97E-01 2.22E-01
2.34E-01
ene: 2.58E-01 2.72E-01 3.10E-01 3.31E-01 3.47E-01 3.66E-01 4.04E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11616
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9831E-01 -2.7656E-01 -1.6129E-01 -1.5314E-01 -9.5489E-02 -8.5061E-02
-3.7989E-02 -2.9267E-02 -2.2867E-02 -1.7723E-02 -2.0955E-03 9.6239E-04
4.4790E-03 5.8596E-03 1.5032E-02 1.7847E-02 2.0813E-02 2.1433E-02
3.2414E-02 3.3726E-02 4.2309E-02 4.3939E-02 5.5364E-02 5.8948E-02
7.0022E-02 7.2490E-02 1.0465E-01 1.2003E-01 1.5793E-01 1.9657E-01
2.2199E-01 2.3432E-01 2.5782E-01 2.7187E-01 3.1015E-01 3.3142E-01
3.4663E-01 3.6572E-01 4.0362E-01 4.0807E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 1.73E-10 6.33E-11 1.88E-10 4.93E-11 5.31E-11 1.21E-10 7.43E-11
5.39E-11
res: 1.58E-10 1.15E-10 1.86E-10 1.85E-10 9.44E-11 2.24E-10 8.93E-11
1.99E-10
res: 1.31E-10 1.96E-10 2.70E-10 2.40E-10 1.73E-10 1.23E-10 7.39E-11
1.79E-10
res: 2.30E-10 2.84E-10 6.96E-11 1.35E-10 4.07E-10 2.52E-10 2.12E-10
1.80E-10
res: 1.82E-10 1.03E-10 2.47E-10 2.40E-10 1.58E-10 2.86E-10 3.15E-10
7.89E-07
ene: -3.04E-01 -2.00E-01 -1.57E-01 -1.38E-01 -1.04E-01 -7.34E-02 -5.98E-02
-5.67E-02
ene: -3.38E-02 -1.94E-02 -5.44E-03 -2.37E-03 5.30E-03 8.46E-03 1.55E-02
1.80E-02
ene: 1.97E-02 2.22E-02 3.17E-02 3.94E-02 4.62E-02 5.01E-02 5.30E-02
6.02E-02
ene: 6.54E-02 8.32E-02 9.33E-02 1.02E-01 1.25E-01 1.38E-01 1.75E-01
2.02E-01
ene: 2.10E-01 2.40E-01 2.64E-01 2.97E-01 3.09E-01 3.57E-01 3.93E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11628
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0386E-01 -1.9995E-01 -1.5689E-01 -1.3787E-01 -1.0407E-01 -7.3436E-02
-5.9762E-02 -5.6675E-02 -3.3781E-02 -1.9398E-02 -5.4384E-03 -2.3653E-03
5.2987E-03 8.4554E-03 1.5515E-02 1.8008E-02 1.9731E-02 2.2215E-02
3.1739E-02 3.9442E-02 4.6239E-02 5.0136E-02 5.2988E-02 6.0241E-02
6.5361E-02 8.3205E-02 9.3285E-02 1.0244E-01 1.2502E-01 1.3780E-01
1.7509E-01 2.0177E-01 2.0985E-01 2.4040E-01 2.6432E-01 2.9674E-01
3.0929E-01 3.5738E-01 3.9314E-01 4.6301E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 1.74E-10 6.65E-11 1.73E-10 7.88E-11 4.89E-11 1.16E-10 7.26E-11
1.10E-10
res: 1.26E-10 1.03E-10 2.37E-10 2.17E-10 8.15E-11 1.47E-10 9.44E-11
1.02E-10
res: 1.98E-10 2.06E-10 3.12E-10 1.39E-10 2.05E-10 1.77E-10 8.87E-11
1.99E-10
res: 2.37E-10 1.84E-10 2.58E-10 1.99E-10 3.80E-10 1.98E-10 1.98E-10
1.94E-10
res: 2.36E-10 2.49E-10 1.63E-10 1.40E-10 3.26E-10 4.18E-10 4.30E-10
4.06E-10
ene: -2.98E-01 -2.09E-01 -1.56E-01 -1.45E-01 -9.66E-02 -7.18E-02 -6.67E-02
-5.88E-02
ene: -2.10E-02 -1.70E-02 -6.33E-03 -1.28E-03 2.86E-03 7.50E-03 9.64E-03
1.50E-02
ene: 1.95E-02 2.10E-02 3.32E-02 4.04E-02 4.48E-02 4.83E-02 5.16E-02
6.11E-02
ene: 6.85E-02 7.89E-02 8.42E-02 1.08E-01 1.15E-01 1.55E-01 1.72E-01
2.16E-01
ene: 2.24E-01 2.45E-01 2.69E-01 2.83E-01 3.35E-01 3.93E-01 4.01E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11640
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9794E-01 -2.0910E-01 -1.5596E-01 -1.4530E-01 -9.6566E-02 -7.1838E-02
-6.6663E-02 -5.8848E-02 -2.1011E-02 -1.6955E-02 -6.3280E-03 -1.2798E-03
2.8634E-03 7.4978E-03 9.6406E-03 1.4970E-02 1.9478E-02 2.0970E-02
3.3164E-02 4.0440E-02 4.4817E-02 4.8252E-02 5.1604E-02 6.1069E-02
6.8525E-02 7.8891E-02 8.4246E-02 1.0846E-01 1.1521E-01 1.5502E-01
1.7200E-01 2.1558E-01 2.2409E-01 2.4500E-01 2.6940E-01 2.8340E-01
3.3535E-01 3.9295E-01 4.0118E-01 4.1255E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 1.70E-10 1.35E-10 1.37E-10 1.07E-10 9.76E-11 1.16E-10 9.63E-11
9.73E-11
res: 1.07E-10 1.08E-10 1.67E-10 1.29E-10 1.96E-10 1.53E-10 1.21E-10
1.01E-10
res: 2.10E-10 1.38E-10 2.87E-10 1.28E-10 2.10E-10 2.19E-10 2.11E-10
1.76E-10
res: 2.32E-10 2.46E-10 2.58E-10 3.37E-10 2.40E-10 2.04E-10 1.86E-10
2.54E-10
res: 2.25E-10 2.43E-10 2.49E-10 1.89E-10 2.04E-10 4.00E-10 1.76E-09
2.05E-09
ene: -2.86E-01 -2.27E-01 -1.54E-01 -1.47E-01 -8.82E-02 -7.79E-02 -7.50E-02
-4.74E-02
ene: -2.11E-02 -1.46E-02 -6.03E-03 -3.21E-03 -1.11E-03 4.24E-03 8.94E-03
1.19E-02
ene: 1.77E-02 2.10E-02 3.27E-02 3.60E-02 4.60E-02 4.81E-02 5.14E-02
6.02E-02
ene: 7.09E-02 7.61E-02 8.25E-02 1.03E-01 1.32E-01 1.63E-01 1.77E-01
2.08E-01
ene: 2.32E-01 2.57E-01 2.85E-01 3.21E-01 3.49E-01 3.74E-01 4.13E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11652
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8636E-01 -2.2740E-01 -1.5410E-01 -1.4745E-01 -8.8189E-02 -7.7857E-02
-7.4993E-02 -4.7438E-02 -2.1106E-02 -1.4578E-02 -6.0308E-03 -3.2146E-03
-1.1095E-03 4.2413E-03 8.9403E-03 1.1852E-02 1.7720E-02 2.0996E-02
3.2666E-02 3.6009E-02 4.5980E-02 4.8078E-02 5.1374E-02 6.0227E-02
7.0922E-02 7.6121E-02 8.2549E-02 1.0259E-01 1.3215E-01 1.6327E-01
1.7706E-01 2.0760E-01 2.3174E-01 2.5667E-01 2.8483E-01 3.2071E-01
3.4892E-01 3.7450E-01 4.1295E-01 4.1521E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 1.67E-10 1.77E-10 1.02E-10 9.68E-11 1.34E-10 1.30E-10 7.27E-11
7.20E-11
res: 1.34E-10 1.31E-10 1.31E-10 1.37E-10 1.42E-10 1.63E-10 1.53E-10
1.30E-10
res: 2.35E-10 1.01E-10 2.18E-10 1.63E-10 1.97E-10 2.10E-10 2.17E-10
1.74E-10
res: 2.37E-10 2.48E-10 2.67E-10 2.87E-10 2.62E-10 2.50E-10 2.09E-10
2.62E-10
res: 1.94E-10 2.17E-10 2.38E-10 2.30E-10 3.45E-10 5.48E-10 4.00E-10
3.28E-07
ene: -2.70E-01 -2.49E-01 -1.51E-01 -1.48E-01 -8.86E-02 -8.58E-02 -6.13E-02
-4.02E-02
ene: -3.53E-02 -2.64E-02 -4.44E-03 -3.58E-03 4.46E-03 7.92E-03 9.51E-03
1.22E-02
ene: 1.53E-02 1.76E-02 3.13E-02 3.19E-02 4.64E-02 4.74E-02 5.50E-02
5.82E-02
ene: 7.33E-02 7.63E-02 8.48E-02 9.22E-02 1.58E-01 1.70E-01 1.81E-01
1.95E-01
ene: 2.32E-01 2.53E-01 3.19E-01 3.44E-01 3.60E-01 3.75E-01 3.89E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11664
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6974E-01 -2.4927E-01 -1.5065E-01 -1.4797E-01 -8.8626E-02 -8.5773E-02
-6.1325E-02 -4.0193E-02 -3.5297E-02 -2.6409E-02 -4.4365E-03 -3.5787E-03
4.4588E-03 7.9165E-03 9.5128E-03 1.2217E-02 1.5346E-02 1.7588E-02
3.1275E-02 3.1867E-02 4.6425E-02 4.7395E-02 5.4956E-02 5.8207E-02
7.3323E-02 7.6310E-02 8.4762E-02 9.2241E-02 1.5832E-01 1.6997E-01
1.8118E-01 1.9522E-01 2.3158E-01 2.5274E-01 3.1924E-01 3.4354E-01
3.6039E-01 3.7452E-01 3.8897E-01 4.2865E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 1.71E-10 1.74E-10 6.55E-11 5.21E-11 7.71E-11 8.02E-11 9.13E-11
5.37E-11
res: 7.27E-11 4.27E-11 1.38E-10 1.33E-10 7.24E-11 8.54E-11 9.31E-11
7.69E-11
res: 2.55E-10 2.94E-10 2.14E-10 1.83E-10 1.30E-10 1.05E-10 1.57E-10
8.34E-11
res: 2.10E-10 2.12E-10 1.81E-10 4.01E-10 1.46E-10 1.56E-10 1.83E-10
1.54E-10
res: 2.11E-10 1.31E-10 1.93E-10 1.48E-10 1.15E-10 1.90E-10 5.81E-10
2.30E-08
ene: -2.60E-01 -2.07E-01 -1.68E-01 -1.40E-01 -8.29E-02 -7.86E-02 -7.50E-02
-4.65E-02
ene: -3.74E-02 -2.66E-02 -1.84E-02 -6.68E-03 6.91E-03 9.57E-03 1.90E-02
2.06E-02
ene: 2.97E-02 3.29E-02 3.72E-02 4.07E-02 4.99E-02 5.20E-02 5.64E-02
5.89E-02
ene: 6.26E-02 6.40E-02 8.58E-02 8.83E-02 1.04E-01 1.17E-01 1.83E-01
2.08E-01
ene: 2.12E-01 2.24E-01 2.41E-01 2.55E-01 2.68E-01 2.99E-01 4.25E-01
4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11676
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6023E-01 -2.0655E-01 -1.6830E-01 -1.4029E-01 -8.2884E-02 -7.8576E-02
-7.5027E-02 -4.6494E-02 -3.7360E-02 -2.6625E-02 -1.8433E-02 -6.6848E-03
6.9078E-03 9.5726E-03 1.8959E-02 2.0623E-02 2.9670E-02 3.2857E-02
3.7157E-02 4.0670E-02 4.9888E-02 5.1954E-02 5.6419E-02 5.8882E-02
6.2564E-02 6.3983E-02 8.5814E-02 8.8324E-02 1.0442E-01 1.1672E-01
1.8338E-01 2.0754E-01 2.1165E-01 2.2444E-01 2.4061E-01 2.5531E-01
2.6797E-01 2.9930E-01 4.2531E-01 4.6942E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 1.73E-10 1.68E-10 6.63E-11 6.69E-11 9.14E-11 7.63E-11 8.26E-11
5.56E-11
res: 7.40E-11 1.12E-10 1.23E-10 1.15E-10 8.58E-11 8.75E-11 8.37E-11
8.51E-11
res: 1.80E-10 2.71E-10 1.68E-10 2.68E-10 2.05E-10 1.62E-10 1.43E-10
2.37E-10
res: 2.16E-10 2.67E-10 1.97E-10 4.59E-10 1.83E-10 1.63E-10 1.74E-10
1.83E-10
res: 1.67E-10 1.34E-10 1.98E-10 2.36E-10 1.63E-10 2.39E-10 8.12E-10
1.56E-09
ene: -2.55E-01 -2.02E-01 -1.77E-01 -1.47E-01 -8.75E-02 -7.49E-02 -6.95E-02
-5.45E-02
ene: -2.86E-02 -2.73E-02 -1.62E-02 -8.63E-03 3.90E-03 7.65E-03 1.22E-02
1.47E-02
ene: 2.86E-02 3.13E-02 3.61E-02 4.28E-02 5.03E-02 5.43E-02 5.69E-02
5.93E-02
ene: 6.14E-02 6.65E-02 7.51E-02 8.22E-02 1.18E-01 1.32E-01 1.71E-01
1.93E-01
ene: 2.17E-01 2.26E-01 2.51E-01 2.88E-01 2.93E-01 3.40E-01 4.28E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11688
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5477E-01 -2.0202E-01 -1.7655E-01 -1.4670E-01 -8.7486E-02 -7.4947E-02
-6.9548E-02 -5.4495E-02 -2.8599E-02 -2.7328E-02 -1.6227E-02 -8.6319E-03
3.8975E-03 7.6469E-03 1.2242E-02 1.4692E-02 2.8603E-02 3.1325E-02
3.6066E-02 4.2792E-02 5.0318E-02 5.4260E-02 5.6853E-02 5.9271E-02
6.1448E-02 6.6511E-02 7.5060E-02 8.2208E-02 1.1811E-01 1.3249E-01
1.7058E-01 1.9265E-01 2.1651E-01 2.2603E-01 2.5072E-01 2.8766E-01
2.9314E-01 3.4019E-01 4.2814E-01 4.4295E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 1.68E-10 1.71E-10 9.26E-11 7.81E-11 9.62E-11 5.68E-11 9.34E-11
6.00E-11
res: 1.25E-10 1.44E-10 1.28E-10 1.10E-10 7.47E-11 9.25E-11 8.37E-11
8.63E-11
res: 1.23E-10 2.41E-10 1.70E-10 2.03E-10 1.95E-10 2.30E-10 1.44E-10
2.40E-10
res: 2.33E-10 3.15E-10 2.99E-10 3.58E-10 2.31E-10 1.83E-10 1.54E-10
1.91E-10
res: 1.54E-10 2.12E-10 2.62E-10 3.45E-10 2.77E-10 3.96E-10 5.71E-10
2.27E-08
ene: -2.44E-01 -1.94E-01 -1.92E-01 -1.57E-01 -8.87E-02 -7.31E-02 -6.40E-02
-5.94E-02
ene: -2.91E-02 -1.89E-02 -1.48E-02 -1.09E-02 3.99E-04 4.08E-03 7.31E-03
1.05E-02
ene: 2.45E-02 2.69E-02 3.12E-02 4.02E-02 5.08E-02 5.43E-02 5.62E-02
6.03E-02
ene: 6.39E-02 6.83E-02 7.17E-02 7.69E-02 1.36E-01 1.44E-01 1.59E-01
1.77E-01
ene: 2.22E-01 2.49E-01 2.82E-01 3.25E-01 3.37E-01 3.85E-01 3.90E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11700
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4418E-01 -1.9351E-01 -1.9213E-01 -1.5656E-01 -8.8707E-02 -7.3127E-02
-6.3974E-02 -5.9381E-02 -2.9110E-02 -1.8873E-02 -1.4757E-02 -1.0851E-02
3.9911E-04 4.0813E-03 7.3123E-03 1.0487E-02 2.4483E-02 2.6932E-02
3.1212E-02 4.0239E-02 5.0822E-02 5.4335E-02 5.6236E-02 6.0350E-02
6.3883E-02 6.8260E-02 7.1660E-02 7.6923E-02 1.3626E-01 1.4373E-01
1.5944E-01 1.7745E-01 2.2170E-01 2.4893E-01 2.8184E-01 3.2496E-01
3.3691E-01 3.8485E-01 3.9000E-01 4.2242E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 1.80E-10 1.91E-10 1.76E-10 9.26E-11 9.02E-11 6.61E-11 6.79E-11
4.75E-11
res: 1.59E-10 1.32E-10 1.57E-10 1.33E-10 9.47E-11 9.98E-11 9.58E-11
9.56E-11
res: 1.38E-10 1.86E-10 1.42E-10 1.62E-10 1.99E-10 2.20E-10 1.74E-10
2.38E-10
res: 2.59E-10 2.92E-10 3.00E-10 3.12E-10 2.05E-10 1.95E-10 1.81E-10
1.92E-10
res: 2.06E-10 3.22E-10 2.65E-10 3.76E-10 2.41E-10 3.49E-10 2.45E-09
1.12E-08
ene: -2.29E-01 -2.11E-01 -1.82E-01 -1.69E-01 -8.51E-02 -7.83E-02 -6.04E-02
-5.86E-02
ene: -2.71E-02 -2.14E-02 -1.08E-02 -9.89E-03 6.48E-04 2.30E-03 3.01E-03
7.58E-03
ene: 2.19E-02 2.29E-02 2.85E-02 3.24E-02 5.18E-02 5.30E-02 5.83E-02
6.02E-02
ene: 6.61E-02 6.78E-02 7.33E-02 7.45E-02 1.47E-01 1.49E-01 1.55E-01
1.64E-01
ene: 2.49E-01 2.86E-01 2.92E-01 3.34E-01 3.62E-01 3.86E-01 4.03E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11712
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2917E-01 -2.1106E-01 -1.8181E-01 -1.6881E-01 -8.5052E-02 -7.8278E-02
-6.0442E-02 -5.8601E-02 -2.7090E-02 -2.1401E-02 -1.0771E-02 -9.8883E-03
6.4777E-04 2.2958E-03 3.0121E-03 7.5804E-03 2.1881E-02 2.2929E-02
2.8531E-02 3.2439E-02 5.1801E-02 5.2959E-02 5.8259E-02 6.0223E-02
6.6132E-02 6.7752E-02 7.3292E-02 7.4514E-02 1.4710E-01 1.4871E-01
1.5513E-01 1.6438E-01 2.4850E-01 2.8580E-01 2.9229E-01 3.3387E-01
3.6205E-01 3.8558E-01 4.0344E-01 4.1194E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 1.68E-10 1.21E-10 8.02E-11 6.69E-11 1.04E-10 9.01E-11 2.27E-10
1.87E-10
res: 1.47E-10 1.82E-10 1.54E-10 1.99E-10 1.30E-10 9.42E-11 1.28E-10
8.72E-11
res: 1.49E-10 1.65E-10 1.61E-10 1.08E-10 1.55E-10 2.27E-10 1.22E-10
2.54E-11
res: 2.04E-10 6.02E-11 1.89E-10 2.18E-10 2.31E-10 2.10E-10 3.03E-10
2.54E-10
res: 2.49E-10 3.61E-10 4.39E-10 4.15E-10 4.12E-10 6.85E-10 9.62E-10
1.40E-07
ene: -3.44E-01 -2.53E-01 -1.67E-01 -1.45E-01 -1.07E-01 -6.96E-02 -4.67E-02
-2.22E-02
ene: -1.77E-02 -1.64E-02 -1.04E-02 -2.65E-03 1.37E-03 7.92E-03 1.68E-02
2.05E-02
ene: 2.77E-02 3.29E-02 3.58E-02 3.86E-02 4.60E-02 4.93E-02 5.13E-02
5.90E-02
ene: 7.27E-02 8.38E-02 9.44E-02 1.05E-01 1.58E-01 2.01E-01 2.11E-01
2.64E-01
ene: 2.88E-01 2.96E-01 3.15E-01 3.24E-01 3.71E-01 3.84E-01 3.94E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11724
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4422E-01 -2.5257E-01 -1.6735E-01 -1.4469E-01 -1.0670E-01 -6.9566E-02
-4.6673E-02 -2.2247E-02 -1.7693E-02 -1.6369E-02 -1.0429E-02 -2.6476E-03
1.3675E-03 7.9225E-03 1.6809E-02 2.0490E-02 2.7745E-02 3.2939E-02
3.5822E-02 3.8625E-02 4.6005E-02 4.9276E-02 5.1273E-02 5.8964E-02
7.2683E-02 8.3775E-02 9.4436E-02 1.0462E-01 1.5756E-01 2.0094E-01
2.1052E-01 2.6368E-01 2.8843E-01 2.9585E-01 3.1457E-01 3.2361E-01
3.7143E-01 3.8448E-01 3.9450E-01 4.0737E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 1.69E-10 1.29E-10 6.01E-11 9.42E-11 1.15E-10 1.30E-10 1.78E-10
1.64E-10
res: 1.39E-10 1.96E-10 1.73E-10 1.84E-10 1.26E-10 1.42E-10 1.30E-10
9.40E-11
res: 1.69E-10 1.96E-10 1.10E-10 1.71E-10 1.59E-10 1.26E-10 1.62E-10
6.10E-11
res: 1.70E-10 8.29E-11 2.13E-10 2.37E-10 2.15E-10 2.94E-10 2.22E-10
2.16E-10
res: 4.51E-10 4.45E-10 5.36E-10 3.66E-10 3.13E-10 2.39E-10 1.04E-09
4.05E-07
ene: -3.38E-01 -2.55E-01 -1.90E-01 -1.45E-01 -1.01E-01 -6.01E-02 -4.91E-02
-2.12E-02
ene: -1.71E-02 -1.09E-02 -6.93E-03 -1.55E-03 1.07E-03 7.47E-03 1.67E-02
2.14E-02
ene: 2.69E-02 3.25E-02 3.50E-02 3.91E-02 4.45E-02 4.97E-02 5.21E-02
5.73E-02
ene: 7.01E-02 7.97E-02 1.01E-01 1.14E-01 1.62E-01 2.09E-01 2.28E-01
2.57E-01
ene: 2.85E-01 2.91E-01 3.09E-01 3.18E-01 3.52E-01 3.72E-01 3.85E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11736
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3800E-01 -2.5490E-01 -1.9035E-01 -1.4546E-01 -1.0062E-01 -6.0067E-02
-4.9142E-02 -2.1211E-02 -1.7052E-02 -1.0929E-02 -6.9308E-03 -1.5501E-03
1.0718E-03 7.4718E-03 1.6728E-02 2.1415E-02 2.6892E-02 3.2492E-02
3.5036E-02 3.9139E-02 4.4509E-02 4.9708E-02 5.2106E-02 5.7310E-02
7.0135E-02 7.9748E-02 1.0092E-01 1.1437E-01 1.6185E-01 2.0886E-01
2.2813E-01 2.5681E-01 2.8516E-01 2.9137E-01 3.0936E-01 3.1848E-01
3.5230E-01 3.7225E-01 3.8531E-01 4.0929E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 1.71E-10 1.37E-10 6.38E-11 1.05E-10 1.28E-10 1.56E-10 1.58E-10
1.34E-10
res: 1.48E-10 1.92E-10 1.68E-10 2.11E-10 1.25E-10 1.44E-10 1.37E-10
1.58E-10
res: 1.75E-10 1.39E-10 1.74E-10 2.11E-10 1.27E-10 1.34E-10 1.14E-10
1.28E-10
res: 1.43E-10 1.22E-10 2.13E-10 2.53E-10 2.20E-10 2.79E-10 2.41E-10
2.49E-10
res: 5.56E-10 3.52E-10 5.26E-10 4.25E-10 4.14E-10 5.00E-10 1.44E-09
3.61E-09
ene: -3.26E-01 -2.67E-01 -2.00E-01 -1.60E-01 -9.66E-02 -6.11E-02 -3.77E-02
-1.84E-02
ene: -1.40E-02 -7.20E-03 -5.24E-03 -1.09E-03 2.24E-03 1.16E-02 1.54E-02
2.15E-02
ene: 2.70E-02 3.24E-02 3.26E-02 4.06E-02 4.13E-02 5.05E-02 5.21E-02
5.61E-02
ene: 6.73E-02 7.05E-02 1.19E-01 1.31E-01 1.80E-01 1.98E-01 2.50E-01
2.54E-01
ene: 2.80E-01 2.92E-01 2.98E-01 3.06E-01 3.34E-01 3.56E-01 3.77E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11748
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2582E-01 -2.6658E-01 -2.0015E-01 -1.5957E-01 -9.6564E-02 -6.1149E-02
-3.7697E-02 -1.8378E-02 -1.3988E-02 -7.1964E-03 -5.2441E-03 -1.0886E-03
2.2365E-03 1.1576E-02 1.5444E-02 2.1466E-02 2.7011E-02 3.2410E-02
3.2580E-02 4.0550E-02 4.1340E-02 5.0458E-02 5.2100E-02 5.6145E-02
6.7336E-02 7.0524E-02 1.1892E-01 1.3146E-01 1.8030E-01 1.9829E-01
2.4951E-01 2.5413E-01 2.8003E-01 2.9158E-01 2.9796E-01 3.0568E-01
3.3371E-01 3.5567E-01 3.7736E-01 3.9700E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 1.67E-10 1.46E-10 8.61E-11 1.02E-10 1.28E-10 1.36E-10 1.85E-10
1.44E-10
res: 1.58E-10 1.54E-10 1.85E-10 2.04E-10 1.10E-10 1.53E-10 1.54E-10
2.00E-10
res: 1.70E-10 1.84E-10 1.18E-10 1.23E-10 1.82E-10 1.62E-10 1.12E-10
1.11E-10
res: 1.49E-10 1.17E-10 1.93E-10 2.72E-10 2.97E-10 1.74E-10 3.84E-10
4.14E-10
res: 3.61E-10 3.12E-10 7.11E-10 6.07E-10 3.37E-10 5.31E-10 2.20E-09
1.33E-07
ene: -3.08E-01 -2.87E-01 -1.93E-01 -1.78E-01 -8.76E-02 -7.50E-02 -2.04E-02
-1.51E-02
ene: -1.25E-02 -1.15E-02 -4.87E-03 -2.21E-03 7.87E-03 1.27E-02 1.68E-02
1.94E-02
ene: 2.88E-02 3.10E-02 3.37E-02 3.71E-02 4.29E-02 4.66E-02 5.35E-02
5.57E-02
ene: 6.47E-02 6.54E-02 1.50E-01 1.53E-01 1.76E-01 1.85E-01 2.47E-01
2.57E-01
ene: 2.79E-01 2.84E-01 2.98E-01 3.01E-01 3.30E-01 3.45E-01 3.73E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11760
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0837E-01 -2.8721E-01 -1.9332E-01 -1.7782E-01 -8.7588E-02 -7.5043E-02
-2.0409E-02 -1.5073E-02 -1.2487E-02 -1.1483E-02 -4.8661E-03 -2.2083E-03
7.8686E-03 1.2677E-02 1.6835E-02 1.9377E-02 2.8813E-02 3.0996E-02
3.3673E-02 3.7114E-02 4.2851E-02 4.6617E-02 5.3542E-02 5.5720E-02
6.4690E-02 6.5411E-02 1.5039E-01 1.5277E-01 1.7580E-01 1.8456E-01
2.4743E-01 2.5684E-01 2.7936E-01 2.8419E-01 2.9795E-01 3.0121E-01
3.2989E-01 3.4546E-01 3.7256E-01 3.9988E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 1.68E-10 1.04E-10 7.55E-11 8.08E-11 1.09E-10 1.18E-10 1.87E-10
1.79E-10
res: 1.60E-10 1.23E-10 2.72E-10 2.14E-10 1.08E-10 9.87E-11 1.06E-10
1.29E-10
res: 1.14E-10 2.13E-10 1.90E-10 1.74E-10 1.52E-10 1.06E-10 1.38E-10
9.03E-11
res: 2.29E-10 2.87E-10 1.30E-10 1.90E-10 3.38E-10 3.34E-10 1.98E-10
1.77E-10
res: 2.24E-10 3.22E-10 1.33E-10 5.04E-10 4.95E-10 2.75E-10 7.23E-10
6.42E-08
ene: -3.29E-01 -2.40E-01 -1.56E-01 -1.39E-01 -1.02E-01 -5.98E-02 -5.15E-02
-3.67E-02
ene: -3.05E-02 -2.43E-02 -1.31E-02 -3.03E-03 5.56E-03 9.98E-03 1.35E-02
1.67E-02
ene: 2.54E-02 2.60E-02 2.93E-02 3.89E-02 4.62E-02 5.08E-02 5.39E-02
5.72E-02
ene: 8.00E-02 8.23E-02 8.84E-02 9.89E-02 1.50E-01 1.69E-01 2.05E-01
2.16E-01
ene: 2.50E-01 2.86E-01 3.04E-01 3.21E-01 3.59E-01 3.70E-01 3.90E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11772
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2886E-01 -2.3958E-01 -1.5638E-01 -1.3894E-01 -1.0204E-01 -5.9846E-02
-5.1496E-02 -3.6722E-02 -3.0549E-02 -2.4259E-02 -1.3118E-02 -3.0286E-03
5.5591E-03 9.9773E-03 1.3493E-02 1.6746E-02 2.5423E-02 2.5970E-02
2.9269E-02 3.8929E-02 4.6171E-02 5.0793E-02 5.3911E-02 5.7215E-02
7.9996E-02 8.2345E-02 8.8434E-02 9.8912E-02 1.5017E-01 1.6858E-01
2.0517E-01 2.1562E-01 2.5047E-01 2.8563E-01 3.0436E-01 3.2061E-01
3.5917E-01 3.7029E-01 3.8991E-01 4.2485E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 1.69E-10 1.02E-10 5.46E-11 1.10E-10 1.09E-10 2.34E-10 1.43E-10
1.18E-10
res: 1.80E-10 1.44E-10 2.09E-10 2.35E-10 1.40E-10 1.15E-10 1.13E-10
1.53E-10
res: 1.48E-10 1.59E-10 2.04E-10 1.85E-10 1.14E-10 1.39E-10 8.91E-11
1.79E-10
res: 1.76E-10 2.27E-10 2.68E-10 2.18E-10 3.64E-10 3.13E-10 2.04E-10
2.01E-10
res: 2.67E-10 3.51E-10 3.51E-10 3.01E-10 4.28E-10 4.82E-10 3.89E-09
6.53E-08
ene: -3.23E-01 -2.42E-01 -1.78E-01 -1.40E-01 -9.11E-02 -6.13E-02 -5.28E-02
-3.98E-02
ene: -2.23E-02 -1.73E-02 -9.23E-03 -2.17E-03 3.50E-03 6.80E-03 1.14E-02
1.76E-02
ene: 2.47E-02 2.68E-02 3.29E-02 3.85E-02 4.65E-02 4.85E-02 5.29E-02
5.74E-02
ene: 7.43E-02 8.71E-02 9.00E-02 1.04E-01 1.57E-01 1.64E-01 1.96E-01
2.36E-01
ene: 2.52E-01 2.75E-01 3.20E-01 3.39E-01 3.45E-01 3.75E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11784
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2277E-01 -2.4206E-01 -1.7795E-01 -1.3996E-01 -9.1082E-02 -6.1332E-02
-5.2754E-02 -3.9770E-02 -2.2309E-02 -1.7313E-02 -9.2326E-03 -2.1722E-03
3.4986E-03 6.8034E-03 1.1383E-02 1.7599E-02 2.4690E-02 2.6828E-02
3.2912E-02 3.8486E-02 4.6478E-02 4.8543E-02 5.2920E-02 5.7401E-02
7.4294E-02 8.7124E-02 8.9960E-02 1.0427E-01 1.5704E-01 1.6364E-01
1.9635E-01 2.3585E-01 2.5217E-01 2.7478E-01 3.1980E-01 3.3934E-01
3.4452E-01 3.7513E-01 3.9514E-01 4.0354E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 1.70E-10 1.40E-10 6.28E-11 1.23E-10 1.34E-10 1.62E-10 1.84E-10
1.09E-10
res: 1.27E-10 1.48E-10 1.95E-10 2.43E-10 1.44E-10 1.49E-10 1.30E-10
1.67E-10
res: 1.49E-10 1.69E-10 1.95E-10 1.80E-10 1.22E-10 1.40E-10 1.10E-10
1.91E-10
res: 1.81E-10 2.21E-10 2.98E-10 2.24E-10 3.52E-10 3.07E-10 1.71E-10
2.72E-10
res: 2.78E-10 2.92E-10 2.72E-10 5.51E-10 4.10E-10 5.16E-10 5.89E-09
4.73E-08
ene: -3.11E-01 -2.53E-01 -1.87E-01 -1.52E-01 -8.69E-02 -6.40E-02 -4.55E-02
-3.73E-02
ene: -2.02E-02 -1.27E-02 -4.81E-03 -8.07E-04 4.86E-04 6.04E-03 1.43E-02
1.75E-02
ene: 2.35E-02 2.83E-02 3.32E-02 3.82E-02 4.27E-02 4.70E-02 5.32E-02
5.86E-02
ene: 7.01E-02 8.00E-02 9.98E-02 1.24E-01 1.43E-01 1.84E-01 1.99E-01
2.25E-01
ene: 2.64E-01 2.85E-01 3.11E-01 3.30E-01 3.54E-01 3.80E-01 3.84E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11796
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1086E-01 -2.5344E-01 -1.8734E-01 -1.5152E-01 -8.6872E-02 -6.3966E-02
-4.5531E-02 -3.7331E-02 -2.0187E-02 -1.2713E-02 -4.8074E-03 -8.0699E-04
4.8582E-04 6.0449E-03 1.4312E-02 1.7502E-02 2.3530E-02 2.8302E-02
3.3231E-02 3.8192E-02 4.2674E-02 4.6953E-02 5.3234E-02 5.8555E-02
7.0078E-02 8.0031E-02 9.9762E-02 1.2444E-01 1.4296E-01 1.8400E-01
1.9907E-01 2.2540E-01 2.6441E-01 2.8513E-01 3.1076E-01 3.2973E-01
3.5375E-01 3.7971E-01 3.8425E-01 3.9936E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 1.69E-10 1.46E-10 9.55E-11 1.21E-10 1.54E-10 1.73E-10 1.72E-10
1.42E-10
res: 1.44E-10 1.68E-10 1.62E-10 1.37E-10 2.17E-10 2.05E-10 1.31E-10
1.29E-10
res: 1.82E-10 1.98E-10 1.56E-10 1.68E-10 1.47E-10 1.42E-10 1.02E-10
1.04E-10
res: 1.99E-10 1.83E-10 3.58E-10 3.32E-10 2.45E-10 2.90E-10 2.34E-10
2.62E-10
res: 2.72E-10 3.24E-10 2.29E-10 2.97E-10 5.82E-10 6.45E-10 7.12E-06
9.46E-06
ene: -2.94E-01 -2.73E-01 -1.81E-01 -1.67E-01 -8.11E-02 -7.26E-02 -3.56E-02
-3.15E-02
ene: -2.23E-02 -1.77E-02 -2.89E-03 -2.20E-03 4.33E-03 7.93E-03 1.76E-02
1.87E-02
ene: 2.34E-02 2.72E-02 3.22E-02 3.56E-02 4.20E-02 4.34E-02 5.58E-02
5.81E-02
ene: 6.98E-02 7.36E-02 1.12E-01 1.27E-01 1.57E-01 1.87E-01 2.06E-01
2.18E-01
ene: 2.64E-01 2.80E-01 3.05E-01 3.33E-01 3.52E-01 3.63E-01 4.00E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11808
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9385E-01 -2.7332E-01 -1.8131E-01 -1.6736E-01 -8.1131E-02 -7.2614E-02
-3.5648E-02 -3.1502E-02 -2.2259E-02 -1.7737E-02 -2.8878E-03 -2.2001E-03
4.3331E-03 7.9338E-03 1.7595E-02 1.8734E-02 2.3438E-02 2.7233E-02
3.2216E-02 3.5584E-02 4.2011E-02 4.3379E-02 5.5806E-02 5.8068E-02
6.9813E-02 7.3598E-02 1.1232E-01 1.2705E-01 1.5736E-01 1.8717E-01
2.0552E-01 2.1771E-01 2.6407E-01 2.8037E-01 3.0490E-01 3.3322E-01
3.5218E-01 3.6256E-01 3.9992E-01 4.0482E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 1.66E-10 1.22E-10 1.80E-10 6.26E-11 1.23E-10 1.02E-10 6.94E-11
8.00E-11
res: 1.56E-10 1.39E-10 2.55E-10 1.08E-10 2.69E-10 9.28E-11 1.01E-10
1.34E-10
res: 1.27E-10 2.46E-10 2.26E-10 2.00E-10 2.06E-10 1.37E-10 9.22E-11
1.46E-10
res: 2.76E-10 2.57E-10 1.04E-10 1.67E-10 3.96E-10 2.35E-10 2.10E-10
1.89E-10
res: 1.77E-10 1.77E-10 1.92E-10 2.01E-10 1.41E-10 2.90E-10 3.98E-10
2.60E-08
ene: -2.99E-01 -2.15E-01 -1.52E-01 -1.39E-01 -9.87E-02 -7.60E-02 -6.34E-02
-4.86E-02
ene: -2.58E-02 -2.45E-02 -1.11E-02 -1.02E-03 5.42E-03 5.92E-03 1.44E-02
1.74E-02
ene: 2.07E-02 2.58E-02 2.81E-02 4.30E-02 4.42E-02 5.00E-02 5.48E-02
5.76E-02
ene: 7.24E-02 7.77E-02 9.00E-02 1.02E-01 1.18E-01 1.41E-01 1.95E-01
2.03E-01
ene: 2.26E-01 2.38E-01 2.62E-01 2.78E-01 3.35E-01 3.46E-01 3.85E-01
4.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11820
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9880E-01 -2.1456E-01 -1.5250E-01 -1.3873E-01 -9.8730E-02 -7.6016E-02
-6.3431E-02 -4.8601E-02 -2.5799E-02 -2.4469E-02 -1.1150E-02 -1.0153E-03
5.4216E-03 5.9249E-03 1.4377E-02 1.7424E-02 2.0684E-02 2.5759E-02
2.8095E-02 4.2987E-02 4.4220E-02 5.0001E-02 5.4772E-02 5.7620E-02
7.2445E-02 7.7720E-02 9.0030E-02 1.0170E-01 1.1800E-01 1.4144E-01
1.9528E-01 2.0311E-01 2.2650E-01 2.3839E-01 2.6195E-01 2.7838E-01
3.3534E-01 3.4629E-01 3.8516E-01 4.4642E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 1.67E-10 9.34E-11 9.58E-11 1.26E-10 8.42E-11 1.11E-10 8.88E-11
1.03E-10
res: 9.35E-11 1.47E-10 2.42E-10 2.06E-10 9.91E-11 1.73E-10 7.36E-11
1.48E-10
res: 1.16E-10 2.38E-10 2.68E-10 1.84E-10 2.01E-10 1.69E-10 1.40E-10
1.77E-10
res: 2.03E-10 2.77E-10 2.47E-10 2.42E-10 3.85E-10 1.76E-10 1.75E-10
2.34E-10
res: 2.24E-10 2.28E-10 2.18E-10 1.78E-10 2.84E-10 2.81E-10 1.62E-09
7.29E-06
ene: -2.93E-01 -2.17E-01 -1.59E-01 -1.47E-01 -9.25E-02 -7.62E-02 -6.46E-02
-5.25E-02
ene: -2.37E-02 -1.79E-02 -9.49E-03 7.15E-04 3.17E-03 5.59E-03 9.80E-03
1.74E-02
ene: 1.99E-02 2.56E-02 2.99E-02 4.22E-02 4.63E-02 4.83E-02 5.19E-02
5.78E-02
ene: 7.11E-02 7.87E-02 8.47E-02 1.09E-01 1.18E-01 1.53E-01 1.84E-01
2.01E-01
ene: 2.22E-01 2.60E-01 2.89E-01 3.04E-01 3.14E-01 3.56E-01 3.98E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11832
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9298E-01 -2.1732E-01 -1.5930E-01 -1.4692E-01 -9.2508E-02 -7.6169E-02
-6.4586E-02 -5.2525E-02 -2.3678E-02 -1.7931E-02 -9.4906E-03 7.1476E-04
3.1713E-03 5.5939E-03 9.7991E-03 1.7435E-02 1.9876E-02 2.5569E-02
2.9898E-02 4.2166E-02 4.6315E-02 4.8338E-02 5.1906E-02 5.7836E-02
7.1052E-02 7.8720E-02 8.4691E-02 1.0859E-01 1.1769E-01 1.5333E-01
1.8435E-01 2.0101E-01 2.2162E-01 2.5959E-01 2.8870E-01 3.0393E-01
3.1362E-01 3.5631E-01 3.9803E-01 4.3006E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 1.72E-10 1.40E-10 8.05E-11 1.26E-10 1.42E-10 8.65E-11 1.01E-10
1.16E-10
res: 1.01E-10 1.19E-10 1.88E-10 1.17E-10 1.61E-10 1.62E-10 1.30E-10
1.51E-10
res: 1.19E-10 1.84E-10 2.60E-10 1.58E-10 1.77E-10 1.89E-10 2.08E-10
2.12E-10
res: 2.27E-10 2.45E-10 2.99E-10 3.76E-10 2.48E-10 1.80E-10 1.79E-10
2.06E-10
res: 2.25E-10 2.03E-10 2.72E-10 2.08E-10 2.78E-10 2.48E-10 4.53E-10
3.92E-10
ene: -2.82E-01 -2.28E-01 -1.66E-01 -1.49E-01 -9.56E-02 -8.12E-02 -5.66E-02
-4.98E-02
ene: -2.86E-02 -1.42E-02 -4.83E-03 -6.97E-04 6.22E-04 2.47E-03 1.30E-02
1.53E-02
ene: 1.95E-02 2.50E-02 2.96E-02 3.85E-02 4.63E-02 4.76E-02 5.24E-02
5.77E-02
ene: 6.81E-02 7.71E-02 8.78E-02 1.07E-01 1.32E-01 1.55E-01 1.84E-01
2.09E-01
ene: 2.26E-01 2.74E-01 2.97E-01 3.28E-01 3.38E-01 3.67E-01 3.84E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11844
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8166E-01 -2.2809E-01 -1.6626E-01 -1.4913E-01 -9.5633E-02 -8.1162E-02
-5.6646E-02 -4.9775E-02 -2.8584E-02 -1.4223E-02 -4.8254E-03 -6.9700E-04
6.2165E-04 2.4688E-03 1.2994E-02 1.5315E-02 1.9465E-02 2.4971E-02
2.9552E-02 3.8539E-02 4.6267E-02 4.7571E-02 5.2415E-02 5.7737E-02
6.8136E-02 7.7080E-02 8.7781E-02 1.0679E-01 1.3227E-01 1.5508E-01
1.8445E-01 2.0886E-01 2.2596E-01 2.7375E-01 2.9658E-01 3.2830E-01
3.3763E-01 3.6716E-01 3.8358E-01 3.8703E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 1.63E-10 1.48E-10 9.42E-11 1.15E-10 1.39E-10 1.02E-10 5.95E-11
1.43E-10
res: 1.05E-10 1.38E-10 1.40E-10 1.25E-10 1.72E-10 1.91E-10 1.50E-10
1.24E-10
res: 1.57E-10 1.41E-10 2.09E-10 1.60E-10 1.98E-10 2.05E-10 1.75E-10
1.84E-10
res: 2.41E-10 2.37E-10 3.09E-10 3.39E-10 2.37E-10 2.23E-10 2.42E-10
2.43E-10
res: 1.90E-10 2.15E-10 2.33E-10 2.83E-10 5.88E-10 1.08E-09 3.22E-08
7.84E-06
ene: -2.66E-01 -2.46E-01 -1.63E-01 -1.55E-01 -9.57E-02 -8.97E-02 -4.61E-02
-3.99E-02
ene: -3.69E-02 -2.55E-02 -2.53E-03 -2.10E-03 3.44E-03 7.79E-03 1.13E-02
1.67E-02
ene: 1.98E-02 2.02E-02 3.00E-02 3.34E-02 4.61E-02 4.68E-02 5.55E-02
5.75E-02
ene: 6.91E-02 7.30E-02 9.32E-02 9.94E-02 1.48E-01 1.53E-01 1.95E-01
2.20E-01
ene: 2.32E-01 2.58E-01 3.05E-01 3.35E-01 3.54E-01 3.63E-01 4.03E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11856
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6559E-01 -2.4642E-01 -1.6270E-01 -1.5483E-01 -9.5669E-02 -8.9677E-02
-4.6128E-02 -3.9946E-02 -3.6861E-02 -2.5468E-02 -2.5285E-03 -2.0964E-03
3.4449E-03 7.7881E-03 1.1268E-02 1.6698E-02 1.9816E-02 2.0233E-02
3.0039E-02 3.3447E-02 4.6099E-02 4.6845E-02 5.5518E-02 5.7483E-02
6.9101E-02 7.2955E-02 9.3160E-02 9.9449E-02 1.4832E-01 1.5329E-01
1.9503E-01 2.2024E-01 2.3227E-01 2.5844E-01 3.0499E-01 3.3513E-01
3.5410E-01 3.6318E-01 4.0258E-01 4.1340E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 1.65E-10 1.71E-10 8.40E-11 6.51E-11 7.51E-11 6.36E-11 1.19E-10
5.58E-11
res: 1.10E-10 5.69E-11 1.07E-10 7.89E-11 8.48E-11 8.98E-11 1.21E-10
1.01E-10
res: 2.04E-10 2.50E-10 3.05E-10 2.40E-10 1.73E-10 1.59E-10 1.56E-10
1.89E-10
res: 1.89E-10 1.83E-10 4.61E-10 1.53E-10 1.44E-10 1.67E-10 1.67E-10
1.87E-10
res: 1.67E-10 1.79E-10 1.37E-10 1.51E-10 1.49E-10 2.44E-10 3.49E-10
6.40E-10
ene: -2.56E-01 -2.03E-01 -1.80E-01 -1.46E-01 -8.87E-02 -8.39E-02 -6.60E-02
-4.03E-02
ene: -3.22E-02 -2.86E-02 -1.28E-02 -6.10E-03 7.84E-03 1.08E-02 1.80E-02
2.00E-02
ene: 2.50E-02 3.18E-02 3.61E-02 4.34E-02 4.98E-02 5.02E-02 5.64E-02
6.02E-02
ene: 6.12E-02 6.54E-02 7.98E-02 8.16E-02 1.09E-01 1.23E-01 1.92E-01
1.93E-01
ene: 2.05E-01 2.21E-01 2.52E-01 2.77E-01 2.92E-01 3.29E-01 3.71E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11868
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5553E-01 -2.0250E-01 -1.7990E-01 -1.4613E-01 -8.8731E-02 -8.3863E-02
-6.5990E-02 -4.0280E-02 -3.2249E-02 -2.8555E-02 -1.2821E-02 -6.1002E-03
7.8419E-03 1.0794E-02 1.8008E-02 1.9974E-02 2.4965E-02 3.1791E-02
3.6144E-02 4.3426E-02 4.9768E-02 5.0165E-02 5.6448E-02 6.0179E-02
6.1230E-02 6.5450E-02 7.9786E-02 8.1638E-02 1.0914E-01 1.2298E-01
1.9238E-01 1.9308E-01 2.0531E-01 2.2071E-01 2.5183E-01 2.7723E-01
2.9215E-01 3.2873E-01 3.7114E-01 4.1592E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 1.65E-10 1.69E-10 1.00E-10 7.95E-11 9.55E-11 8.53E-11 8.94E-11
6.77E-11
res: 8.39E-11 1.26E-10 1.03E-10 7.68E-11 9.45E-11 7.87E-11 1.20E-10
1.10E-10
res: 2.01E-10 1.88E-10 2.98E-10 2.54E-10 2.48E-10 2.26E-10 1.19E-10
2.49E-10
res: 2.23E-10 2.30E-10 3.08E-10 3.99E-10 1.75E-10 1.75E-10 1.95E-10
1.87E-10
res: 2.02E-10 1.55E-10 1.57E-10 1.72E-10 2.55E-10 3.64E-10 5.89E-10
7.69E-09
ene: -2.50E-01 -1.98E-01 -1.83E-01 -1.52E-01 -9.84E-02 -8.49E-02 -5.88E-02
-4.54E-02
ene: -3.76E-02 -2.42E-02 -1.18E-02 -3.26E-03 5.08E-03 7.26E-03 1.35E-02
1.67E-02
ene: 2.55E-02 3.16E-02 3.57E-02 4.11E-02 5.11E-02 5.27E-02 5.63E-02
5.78E-02
ene: 6.31E-02 6.46E-02 7.38E-02 7.67E-02 1.21E-01 1.40E-01 1.90E-01
1.92E-01
ene: 2.15E-01 2.30E-01 2.55E-01 2.71E-01 3.22E-01 3.69E-01 3.77E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11880
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5021E-01 -1.9824E-01 -1.8316E-01 -1.5152E-01 -9.8375E-02 -8.4870E-02
-5.8766E-02 -4.5411E-02 -3.7562E-02 -2.4211E-02 -1.1767E-02 -3.2632E-03
5.0764E-03 7.2585E-03 1.3460E-02 1.6742E-02 2.5479E-02 3.1629E-02
3.5665E-02 4.1058E-02 5.1117E-02 5.2672E-02 5.6297E-02 5.7840E-02
6.3131E-02 6.4617E-02 7.3838E-02 7.6713E-02 1.2130E-01 1.3985E-01
1.8998E-01 1.9243E-01 2.1452E-01 2.2977E-01 2.5503E-01 2.7076E-01
3.2213E-01 3.6897E-01 3.7709E-01 4.1711E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 1.67E-10 9.66E-11 1.38E-10 9.65E-11 9.19E-11 8.45E-11 9.29E-11
5.68E-11
res: 1.23E-10 1.38E-10 1.14E-10 8.20E-11 9.89E-11 9.49E-11 9.83E-11
1.16E-10
res: 2.05E-10 1.54E-10 2.28E-10 2.42E-10 2.48E-10 2.27E-10 2.72E-10
2.51E-10
res: 2.31E-10 2.73E-10 3.43E-10 3.51E-10 2.22E-10 1.94E-10 1.81E-10
2.20E-10
res: 1.70E-10 2.23E-10 1.78E-10 2.83E-10 6.47E-10 4.84E-09 1.77E-08
7.38E-07
ene: -2.40E-01 -1.93E-01 -1.90E-01 -1.59E-01 -1.03E-01 -8.53E-02 -6.61E-02
-5.23E-02
ene: -3.37E-02 -1.56E-02 -1.01E-02 -2.91E-03 6.77E-04 3.29E-03 1.16E-02
1.44E-02
ene: 2.29E-02 2.69E-02 3.44E-02 3.69E-02 5.13E-02 5.33E-02 5.66E-02
5.74E-02
ene: 6.34E-02 6.47E-02 7.25E-02 7.44E-02 1.38E-01 1.54E-01 1.76E-01
1.98E-01
ene: 2.25E-01 2.52E-01 2.67E-01 3.04E-01 3.52E-01 3.86E-01 3.97E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11892
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3993E-01 -1.9347E-01 -1.8981E-01 -1.5938E-01 -1.0335E-01 -8.5314E-02
-6.6119E-02 -5.2303E-02 -3.3682E-02 -1.5641E-02 -1.0079E-02 -2.9099E-03
6.7693E-04 3.2948E-03 1.1551E-02 1.4382E-02 2.2934E-02 2.6859E-02
3.4450E-02 3.6889E-02 5.1264E-02 5.3339E-02 5.6572E-02 5.7441E-02
6.3355E-02 6.4711E-02 7.2541E-02 7.4405E-02 1.3762E-01 1.5434E-01
1.7564E-01 1.9803E-01 2.2465E-01 2.5168E-01 2.6697E-01 3.0442E-01
3.5224E-01 3.8650E-01 3.9682E-01 4.0225E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 1.47E-10 1.54E-10 1.52E-10 1.36E-10 9.95E-11 8.58E-11 8.98E-11
6.90E-11
res: 1.26E-10 1.05E-10 1.42E-10 1.05E-10 1.13E-10 1.10E-10 1.25E-10
1.25E-10
res: 1.74E-10 1.46E-10 1.60E-10 1.88E-10 2.35E-10 2.33E-10 1.99E-10
2.73E-10
res: 2.53E-10 2.68E-10 3.34E-10 3.35E-10 1.75E-10 1.74E-10 2.00E-10
2.10E-10
res: 2.39E-10 3.53E-10 3.33E-10 4.58E-10 4.38E-10 6.69E-10 1.51E-09
7.76E-07
ene: -2.26E-01 -2.09E-01 -1.80E-01 -1.69E-01 -1.00E-01 -9.08E-02 -6.96E-02
-6.26E-02
ene: -2.27E-02 -1.42E-02 -6.74E-03 -5.04E-03 7.04E-04 4.39E-03 6.04E-03
1.03E-02
ene: 2.34E-02 2.45E-02 3.09E-02 3.19E-02 5.16E-02 5.23E-02 5.87E-02
5.95E-02
ene: 6.23E-02 6.36E-02 7.34E-02 7.40E-02 1.49E-01 1.59E-01 1.73E-01
1.88E-01
ene: 2.50E-01 2.80E-01 2.95E-01 3.26E-01 3.43E-01 3.69E-01 3.87E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11904
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2557E-01 -2.0886E-01 -1.7966E-01 -1.6874E-01 -1.0012E-01 -9.0765E-02
-6.9563E-02 -6.2587E-02 -2.2683E-02 -1.4244E-02 -6.7411E-03 -5.0423E-03
7.0446E-04 4.3870E-03 6.0360E-03 1.0298E-02 2.3400E-02 2.4509E-02
3.0857E-02 3.1852E-02 5.1618E-02 5.2250E-02 5.8729E-02 5.9476E-02
6.2345E-02 6.3561E-02 7.3368E-02 7.4033E-02 1.4892E-01 1.5869E-01
1.7254E-01 1.8796E-01 2.4981E-01 2.8025E-01 2.9471E-01 3.2608E-01
3.4317E-01 3.6851E-01 3.8689E-01 4.1170E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 1.70E-10 1.67E-10 9.18E-11 5.79E-11 1.40E-10 2.28E-10 1.59E-10
2.21E-10
res: 1.48E-10 1.43E-10 1.46E-10 1.90E-10 1.18E-10 9.29E-11 9.27E-11
1.71E-10
res: 1.35E-10 1.61E-10 1.09E-10 1.28E-10 2.02E-10 6.58E-11 1.83E-10
8.69E-11
res: 1.21E-10 1.73E-10 1.94E-10 2.31E-10 1.21E-10 2.85E-10 2.34E-10
4.01E-10
res: 3.55E-10 4.02E-10 4.28E-10 6.87E-10 5.35E-10 5.15E-10 8.03E-10
2.54E-09
ene: -3.34E-01 -2.76E-01 -1.60E-01 -1.38E-01 -1.11E-01 -7.13E-02 -4.63E-02
-2.47E-02
ene: -1.59E-02 -1.29E-02 -8.24E-03 -2.07E-03 4.65E-03 1.19E-02 1.70E-02
1.94E-02
ene: 2.26E-02 2.63E-02 3.64E-02 4.02E-02 4.17E-02 5.29E-02 5.49E-02
5.82E-02
ene: 7.39E-02 7.97E-02 9.75E-02 1.24E-01 1.55E-01 1.93E-01 2.23E-01
2.54E-01
ene: 2.89E-01 2.98E-01 3.07E-01 3.31E-01 3.60E-01 3.76E-01 3.81E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11916
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3359E-01 -2.7560E-01 -1.5993E-01 -1.3810E-01 -1.1082E-01 -7.1279E-02
-4.6339E-02 -2.4731E-02 -1.5864E-02 -1.2876E-02 -8.2406E-03 -2.0697E-03
4.6458E-03 1.1857E-02 1.6958E-02 1.9355E-02 2.2623E-02 2.6311E-02
3.6417E-02 4.0184E-02 4.1719E-02 5.2926E-02 5.4857E-02 5.8168E-02
7.3872E-02 7.9732E-02 9.7532E-02 1.2440E-01 1.5532E-01 1.9280E-01
2.2304E-01 2.5439E-01 2.8852E-01 2.9780E-01 3.0650E-01 3.3127E-01
3.6017E-01 3.7621E-01 3.8063E-01 3.9973E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 1.72E-10 1.52E-10 9.16E-11 1.02E-10 1.43E-10 1.70E-10 1.62E-10
1.77E-10
res: 1.32E-10 1.81E-10 1.72E-10 1.90E-10 1.18E-10 1.38E-10 1.12E-10
1.39E-10
res: 1.94E-10 1.57E-10 1.29E-10 1.89E-10 1.53E-10 1.02E-10 8.43E-11
1.38E-10
res: 1.25E-10 1.17E-10 2.19E-10 2.52E-10 1.59E-10 2.96E-10 2.60E-10
2.70E-10
res: 3.58E-10 5.21E-10 5.48E-10 5.30E-10 5.01E-10 4.81E-10 8.44E-10
1.25E-07
ene: -3.28E-01 -2.73E-01 -1.90E-01 -1.53E-01 -9.08E-02 -5.98E-02 -4.18E-02
-2.73E-02
ene: -1.56E-02 -8.34E-03 -5.90E-03 -1.42E-03 3.79E-03 1.11E-02 1.64E-02
2.03E-02
ene: 2.35E-02 2.94E-02 3.47E-02 4.09E-02 4.17E-02 5.17E-02 5.52E-02
5.93E-02
ene: 7.10E-02 8.44E-02 1.04E-01 1.32E-01 1.50E-01 1.97E-01 2.34E-01
2.56E-01
ene: 2.72E-01 2.88E-01 3.05E-01 3.21E-01 3.50E-01 3.69E-01 3.80E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11928
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2758E-01 -2.7288E-01 -1.9031E-01 -1.5254E-01 -9.0832E-02 -5.9797E-02
-4.1756E-02 -2.7256E-02 -1.5553E-02 -8.3359E-03 -5.9022E-03 -1.4159E-03
3.7905E-03 1.1066E-02 1.6379E-02 2.0257E-02 2.3495E-02 2.9410E-02
3.4728E-02 4.0921E-02 4.1650E-02 5.1674E-02 5.5245E-02 5.9328E-02
7.1034E-02 8.4401E-02 1.0389E-01 1.3201E-01 1.5028E-01 1.9668E-01
2.3406E-01 2.5590E-01 2.7230E-01 2.8823E-01 3.0490E-01 3.2148E-01
3.4997E-01 3.6883E-01 3.7963E-01 4.0807E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 1.75E-10 1.37E-10 5.69E-11 1.07E-10 1.55E-10 1.62E-10 1.63E-10
1.40E-10
res: 1.36E-10 1.86E-10 1.72E-10 2.19E-10 9.64E-11 9.91E-11 1.73E-10
1.65E-10
res: 1.90E-10 1.61E-10 1.39E-10 1.60E-10 1.43E-10 1.05E-10 8.59E-11
8.71E-11
res: 1.02E-10 9.58E-11 2.12E-10 2.77E-10 1.80E-10 3.03E-10 2.62E-10
3.07E-10
res: 3.35E-10 6.02E-10 4.61E-10 5.74E-10 4.21E-10 3.54E-10 1.59E-09
2.55E-07
ene: -3.16E-01 -2.72E-01 -2.12E-01 -1.77E-01 -7.63E-02 -4.86E-02 -4.10E-02
-1.95E-02
ene: -1.40E-02 -8.57E-03 -4.43E-03 -1.22E-04 3.43E-03 1.28E-02 1.52E-02
2.14E-02
ene: 2.56E-02 3.17E-02 3.38E-02 3.89E-02 4.35E-02 5.03E-02 5.28E-02
6.08E-02
ene: 7.00E-02 8.11E-02 1.22E-01 1.46E-01 1.62E-01 2.00E-01 2.35E-01
2.47E-01
ene: 2.63E-01 2.80E-01 2.97E-01 3.03E-01 3.34E-01 3.59E-01 3.63E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11940
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1592E-01 -2.7205E-01 -2.1223E-01 -1.7700E-01 -7.6259E-02 -4.8551E-02
-4.1025E-02 -1.9463E-02 -1.4023E-02 -8.5739E-03 -4.4304E-03 -1.2199E-04
3.4292E-03 1.2776E-02 1.5246E-02 2.1410E-02 2.5636E-02 3.1713E-02
3.3825E-02 3.8921E-02 4.3538E-02 5.0301E-02 5.2796E-02 6.0781E-02
6.9993E-02 8.1058E-02 1.2168E-01 1.4602E-01 1.6158E-01 1.9983E-01
2.3526E-01 2.4671E-01 2.6262E-01 2.7993E-01 2.9735E-01 3.0261E-01
3.3370E-01 3.5866E-01 3.6332E-01 4.0860E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 1.73E-10 1.55E-10 6.89E-11 9.34E-11 1.49E-10 1.68E-10 1.77E-10
1.57E-10
res: 1.55E-10 1.88E-10 1.47E-10 1.84E-10 9.46E-11 1.04E-10 2.02E-10
2.03E-10
res: 1.71E-10 1.83E-10 1.21E-10 1.20E-10 1.21E-10 9.73E-11 1.23E-10
1.14E-10
res: 7.21E-11 8.55E-11 1.80E-10 2.97E-10 1.93E-10 2.94E-10 3.42E-10
4.01E-10
res: 2.95E-10 2.02E-10 3.77E-10 7.12E-10 3.72E-10 3.85E-10 4.84E-09
1.96E-05
ene: -3.00E-01 -2.82E-01 -2.14E-01 -1.99E-01 -6.67E-02 -5.77E-02 -2.33E-02
-1.38E-02
ene: -1.26E-02 -9.87E-03 -8.24E-03 -3.44E-03 7.34E-03 1.09E-02 1.93E-02
2.14E-02
ene: 2.87E-02 3.13E-02 3.48E-02 3.67E-02 4.54E-02 4.82E-02 5.23E-02
5.67E-02
ene: 7.13E-02 7.46E-02 1.52E-01 1.65E-01 1.75E-01 1.88E-01 2.34E-01
2.35E-01
ene: 2.62E-01 2.68E-01 2.76E-01 2.97E-01 3.20E-01 3.26E-01 3.96E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11952
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9972E-01 -2.8221E-01 -2.1424E-01 -1.9944E-01 -6.6707E-02 -5.7717E-02
-2.3331E-02 -1.3752E-02 -1.2611E-02 -9.8666E-03 -8.2394E-03 -3.4425E-03
7.3398E-03 1.0869E-02 1.9261E-02 2.1424E-02 2.8676E-02 3.1307E-02
3.4751E-02 3.6720E-02 4.5446E-02 4.8226E-02 5.2350E-02 5.6696E-02
7.1286E-02 7.4629E-02 1.5178E-01 1.6471E-01 1.7513E-01 1.8754E-01
2.3439E-01 2.3513E-01 2.6165E-01 2.6836E-01 2.7568E-01 2.9732E-01
3.2002E-01 3.2618E-01 3.9583E-01 4.1501E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 1.66E-10 1.70E-10 8.27E-11 7.71E-11 1.65E-10 2.71E-10 1.90E-10
1.29E-10
res: 1.12E-10 1.77E-10 2.33E-10 1.79E-10 1.15E-10 1.14E-10 1.16E-10
1.13E-10
res: 2.28E-10 1.59E-10 1.29E-10 2.03E-10 2.01E-10 1.53E-10 8.41E-11
1.76E-10
res: 1.76E-10 2.35E-10 2.89E-10 2.52E-10 3.36E-10 2.07E-10 3.14E-10
1.65E-10
res: 3.04E-10 3.25E-10 2.74E-10 2.79E-10 7.41E-10 5.18E-10 1.29E-09
2.21E-08
ene: -3.18E-01 -2.62E-01 -1.50E-01 -1.34E-01 -1.03E-01 -6.34E-02 -4.63E-02
-3.50E-02
ene: -3.40E-02 -2.00E-02 -1.45E-02 -2.16E-03 5.12E-03 1.09E-02 1.32E-02
1.56E-02
ene: 1.98E-02 2.17E-02 3.35E-02 4.17E-02 4.80E-02 5.02E-02 5.56E-02
5.82E-02
ene: 7.63E-02 8.42E-02 9.19E-02 1.07E-01 1.34E-01 1.80E-01 2.07E-01
2.35E-01
ene: 2.58E-01 2.77E-01 2.97E-01 3.15E-01 3.50E-01 3.71E-01 3.92E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11964
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1845E-01 -2.6185E-01 -1.5036E-01 -1.3384E-01 -1.0305E-01 -6.3377E-02
-4.6297E-02 -3.5020E-02 -3.3991E-02 -2.0042E-02 -1.4475E-02 -2.1606E-03
5.1226E-03 1.0918E-02 1.3243E-02 1.5580E-02 1.9798E-02 2.1660E-02
3.3450E-02 4.1672E-02 4.8026E-02 5.0235E-02 5.5611E-02 5.8165E-02
7.6297E-02 8.4168E-02 9.1867E-02 1.0708E-01 1.3405E-01 1.7993E-01
2.0737E-01 2.3475E-01 2.5805E-01 2.7656E-01 2.9690E-01 3.1500E-01
3.4995E-01 3.7124E-01 3.9155E-01 4.0840E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 1.70E-10 1.40E-10 7.07E-11 1.16E-10 1.36E-10 2.32E-10 1.31E-10
1.33E-10
res: 1.67E-10 1.78E-10 1.91E-10 2.05E-10 1.35E-10 1.10E-10 1.06E-10
1.56E-10
res: 1.87E-10 1.56E-10 1.56E-10 2.11E-10 1.68E-10 1.19E-10 1.09E-10
1.96E-10
res: 2.02E-10 2.25E-10 2.99E-10 2.67E-10 3.23E-10 2.74E-10 2.76E-10
2.45E-10
res: 2.84E-10 3.36E-10 4.25E-10 2.89E-10 4.36E-10 1.25E-09 7.53E-09
1.99E-07
ene: -3.13E-01 -2.59E-01 -1.78E-01 -1.45E-01 -8.31E-02 -6.46E-02 -4.05E-02
-3.66E-02
ene: -3.08E-02 -1.70E-02 -8.66E-03 -5.87E-04 6.55E-04 5.99E-03 1.52E-02
1.61E-02
ene: 2.22E-02 2.53E-02 3.36E-02 4.22E-02 4.69E-02 4.98E-02 5.44E-02
5.97E-02
ene: 7.25E-02 9.14E-02 1.01E-01 1.10E-01 1.43E-01 1.68E-01 1.91E-01
2.29E-01
ene: 2.55E-01 2.84E-01 3.10E-01 3.38E-01 3.51E-01 3.77E-01 3.89E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11976
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1257E-01 -2.5937E-01 -1.7818E-01 -1.4549E-01 -8.3096E-02 -6.4645E-02
-4.0526E-02 -3.6620E-02 -3.0823E-02 -1.7031E-02 -8.6592E-03 -5.8718E-04
6.5518E-04 5.9851E-03 1.5230E-02 1.6075E-02 2.2200E-02 2.5324E-02
3.3587E-02 4.2161E-02 4.6889E-02 4.9831E-02 5.4408E-02 5.9652E-02
7.2467E-02 9.1365E-02 1.0101E-01 1.0984E-01 1.4252E-01 1.6764E-01
1.9099E-01 2.2927E-01 2.5527E-01 2.8429E-01 3.1022E-01 3.3814E-01
3.5051E-01 3.7740E-01 3.8941E-01 4.0155E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 1.76E-10 1.41E-10 6.63E-11 1.26E-10 1.76E-10 1.43E-10 1.92E-10
1.18E-10
res: 1.27E-10 1.29E-10 2.37E-10 1.39E-10 1.98E-10 1.61E-10 1.07E-10
1.65E-10
res: 1.93E-10 1.60E-10 1.65E-10 2.04E-10 1.29E-10 1.45E-10 1.45E-10
1.13E-10
res: 2.33E-10 2.27E-10 3.35E-10 2.52E-10 3.61E-10 3.16E-10 2.06E-10
2.70E-10
res: 2.58E-10 3.00E-10 4.26E-10 3.93E-10 6.94E-10 3.32E-09 4.43E-07
3.35E-06
ene: -3.01E-01 -2.59E-01 -1.99E-01 -1.67E-01 -7.25E-02 -5.54E-02 -4.46E-02
-3.63E-02
ene: -2.30E-02 -1.33E-02 -7.21E-03 -9.82E-04 3.72E-04 5.73E-03 1.67E-02
1.85E-02
ene: 2.42E-02 2.97E-02 3.35E-02 4.10E-02 4.47E-02 4.63E-02 5.46E-02
6.04E-02
ene: 7.25E-02 8.91E-02 1.13E-01 1.26E-01 1.54E-01 1.61E-01 1.83E-01
2.09E-01
ene: 2.63E-01 2.83E-01 3.13E-01 3.31E-01 3.60E-01 3.83E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11988
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0122E-01 -2.5886E-01 -1.9875E-01 -1.6667E-01 -7.2528E-02 -5.5443E-02
-4.4628E-02 -3.6331E-02 -2.3040E-02 -1.3343E-02 -7.2092E-03 -9.8176E-04
3.7180E-04 5.7309E-03 1.6716E-02 1.8495E-02 2.4179E-02 2.9707E-02
3.3463E-02 4.1004E-02 4.4662E-02 4.6259E-02 5.4638E-02 6.0399E-02
7.2455E-02 8.9061E-02 1.1339E-01 1.2589E-01 1.5416E-01 1.6092E-01
1.8349E-01 2.0912E-01 2.6311E-01 2.8252E-01 3.1304E-01 3.3113E-01
3.6016E-01 3.8260E-01 3.9457E-01 4.0384E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 1.61E-10 1.46E-10 7.66E-11 1.02E-10 1.84E-10 1.82E-10 1.76E-10
1.56E-10
res: 1.32E-10 1.45E-10 1.58E-10 1.48E-10 1.79E-10 1.81E-10 1.11E-10
1.38E-10
res: 1.98E-10 1.53E-10 1.60E-10 1.67E-10 1.30E-10 1.54E-10 1.46E-10
1.02E-10
res: 1.96E-10 1.97E-10 3.38E-10 3.51E-10 2.90E-10 3.14E-10 1.90E-10
2.54E-10
res: 2.64E-10 2.70E-10 2.71E-10 2.93E-10 5.62E-10 5.10E-10 3.59E-08
3.17E-06
ene: -2.86E-01 -2.69E-01 -2.01E-01 -1.87E-01 -6.61E-02 -5.92E-02 -3.68E-02
-3.45E-02
ene: -2.14E-02 -1.56E-02 -6.90E-03 -4.59E-03 5.10E-03 7.90E-03 1.95E-02
2.15E-02
ene: 2.68E-02 3.09E-02 3.43E-02 3.81E-02 4.15E-02 4.33E-02 5.58E-02
5.83E-02
ene: 7.57E-02 8.15E-02 1.25E-01 1.39E-01 1.55E-01 1.71E-01 1.94E-01
1.96E-01
ene: 2.64E-01 2.68E-01 2.93E-01 3.25E-01 3.54E-01 3.75E-01 4.00E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12000
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8552E-01 -2.6869E-01 -2.0084E-01 -1.8719E-01 -6.6079E-02 -5.9214E-02
-3.6759E-02 -3.4531E-02 -2.1355E-02 -1.5575E-02 -6.9008E-03 -4.5926E-03
5.0959E-03 7.9018E-03 1.9497E-02 2.1505E-02 2.6807E-02 3.0939E-02
3.4312E-02 3.8106E-02 4.1451E-02 4.3303E-02 5.5828E-02 5.8284E-02
7.5685E-02 8.1475E-02 1.2476E-01 1.3871E-01 1.5497E-01 1.7064E-01
1.9354E-01 1.9556E-01 2.6441E-01 2.6819E-01 2.9338E-01 3.2453E-01
3.5361E-01 3.7546E-01 3.9963E-01 4.1238E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 1.62E-10 1.41E-10 1.52E-10 6.95E-11 1.74E-10 1.21E-10 8.94E-11
1.66E-10
res: 9.17E-11 1.63E-10 2.49E-10 1.12E-10 1.93E-10 1.22E-10 1.15E-10
1.97E-10
res: 1.36E-10 2.10E-10 2.01E-10 1.99E-10 1.58E-10 1.55E-10 1.52E-10
8.11E-11
res: 2.32E-10 2.38E-10 2.76E-10 3.56E-10 1.70E-10 2.50E-10 2.17E-10
1.75E-10
res: 2.01E-10 2.11E-10 1.89E-10 2.14E-10 3.12E-10 2.44E-10 1.58E-07
1.44E-06
ene: -2.89E-01 -2.35E-01 -1.47E-01 -1.39E-01 -9.17E-02 -8.04E-02 -6.97E-02
-4.24E-02
ene: -3.17E-02 -1.44E-02 -1.20E-02 -2.06E-05 5.03E-03 7.01E-03 1.22E-02
1.48E-02
ene: 1.87E-02 2.36E-02 3.18E-02 4.28E-02 4.52E-02 4.82E-02 5.62E-02
5.88E-02
ene: 7.26E-02 7.81E-02 8.51E-02 1.03E-01 1.12E-01 1.55E-01 2.01E-01
2.06E-01
ene: 2.28E-01 2.47E-01 2.65E-01 2.93E-01 3.15E-01 3.60E-01 4.07E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12012
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8884E-01 -2.3518E-01 -1.4674E-01 -1.3858E-01 -9.1729E-02 -8.0403E-02
-6.9703E-02 -4.2358E-02 -3.1722E-02 -1.4407E-02 -1.1956E-02 -2.0571E-05
5.0316E-03 7.0097E-03 1.2188E-02 1.4775E-02 1.8747E-02 2.3649E-02
3.1813E-02 4.2848E-02 4.5193E-02 4.8232E-02 5.6237E-02 5.8831E-02
7.2618E-02 7.8098E-02 8.5098E-02 1.0274E-01 1.1246E-01 1.5502E-01
2.0051E-01 2.0625E-01 2.2841E-01 2.4697E-01 2.6474E-01 2.9302E-01
3.1480E-01 3.5980E-01 4.0719E-01 4.1823E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 1.68E-10 1.34E-10 8.52E-11 1.19E-10 1.21E-10 1.05E-10 1.09E-10
1.26E-10
res: 8.58E-11 1.60E-10 2.23E-10 9.11E-11 2.12E-10 1.19E-10 1.27E-10
1.27E-10
res: 1.99E-10 2.15E-10 2.09E-10 1.58E-10 2.08E-10 1.80E-10 1.88E-10
1.56E-10
res: 2.19E-10 2.24E-10 3.67E-10 3.72E-10 1.91E-10 2.09E-10 2.14E-10
1.72E-10
res: 2.59E-10 1.75E-10 3.09E-10 1.92E-10 2.53E-10 2.54E-10 5.67E-10
9.20E-09
ene: -2.83E-01 -2.33E-01 -1.59E-01 -1.47E-01 -9.48E-02 -8.37E-02 -5.91E-02
-4.52E-02
ene: -2.86E-02 -1.41E-02 -8.87E-03 3.64E-04 1.24E-03 3.44E-03 1.49E-02
1.63E-02
ene: 2.10E-02 2.42E-02 3.20E-02 4.20E-02 4.57E-02 4.93E-02 5.48E-02
5.76E-02
ene: 6.88E-02 8.00E-02 9.03E-02 1.06E-01 1.18E-01 1.62E-01 1.86E-01
1.95E-01
ene: 2.31E-01 2.73E-01 2.80E-01 3.14E-01 3.28E-01 3.40E-01 3.83E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12024
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8327E-01 -2.3322E-01 -1.5911E-01 -1.4677E-01 -9.4829E-02 -8.3738E-02
-5.9075E-02 -4.5211E-02 -2.8627E-02 -1.4051E-02 -8.8714E-03 3.6367E-04
1.2382E-03 3.4446E-03 1.4859E-02 1.6301E-02 2.1032E-02 2.4240E-02
3.2008E-02 4.2013E-02 4.5694E-02 4.9339E-02 5.4756E-02 5.7645E-02
6.8805E-02 7.9971E-02 9.0321E-02 1.0623E-01 1.1792E-01 1.6169E-01
1.8625E-01 1.9506E-01 2.3139E-01 2.7291E-01 2.7986E-01 3.1365E-01
3.2812E-01 3.4012E-01 3.8294E-01 4.1917E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 1.67E-10 1.35E-10 6.71E-11 1.20E-10 1.45E-10 7.95E-11 1.41E-10
1.25E-10
res: 7.28E-11 1.21E-10 1.84E-10 1.18E-10 1.46E-10 1.80E-10 1.31E-10
1.22E-10
res: 1.89E-10 1.89E-10 1.97E-10 1.74E-10 2.02E-10 1.63E-10 1.51E-10
2.07E-10
res: 2.47E-10 2.47E-10 3.63E-10 3.73E-10 2.21E-10 1.86E-10 2.06E-10
1.43E-10
res: 2.49E-10 2.16E-10 3.39E-10 2.59E-10 2.41E-10 4.08E-10 1.19E-09
2.40E-08
ene: -2.73E-01 -2.33E-01 -1.75E-01 -1.55E-01 -9.97E-02 -8.56E-02 -5.20E-02
-4.24E-02
ene: -3.21E-02 -1.34E-02 -3.35E-03 -2.09E-03 4.31E-04 2.10E-03 1.46E-02
1.93E-02
ene: 2.40E-02 2.65E-02 3.07E-02 3.91E-02 4.62E-02 4.77E-02 5.46E-02
5.73E-02
ene: 6.74E-02 7.73E-02 9.66E-02 1.04E-01 1.33E-01 1.66E-01 1.86E-01
1.93E-01
ene: 2.44E-01 2.88E-01 3.00E-01 3.09E-01 3.34E-01 3.58E-01 3.74E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12036
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7256E-01 -2.3333E-01 -1.7527E-01 -1.5500E-01 -9.9710E-02 -8.5635E-02
-5.1992E-02 -4.2418E-02 -3.2065E-02 -1.3353E-02 -3.3479E-03 -2.0857E-03
4.3111E-04 2.1046E-03 1.4644E-02 1.9302E-02 2.4039E-02 2.6545E-02
3.0691E-02 3.9115E-02 4.6187E-02 4.7686E-02 5.4611E-02 5.7317E-02
6.7450E-02 7.7252E-02 9.6556E-02 1.0445E-01 1.3311E-01 1.6555E-01
1.8609E-01 1.9275E-01 2.4385E-01 2.8837E-01 2.9956E-01 3.0946E-01
3.3391E-01 3.5831E-01 3.7389E-01 3.9539E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 1.50E-10 1.42E-10 9.24E-11 1.13E-10 1.59E-10 9.23E-11 1.48E-10
1.31E-10
res: 8.27E-11 9.39E-11 1.18E-10 1.06E-10 1.84E-10 1.89E-10 1.15E-10
1.27E-10
res: 1.30E-10 1.79E-10 1.69E-10 1.65E-10 1.90E-10 1.88E-10 1.57E-10
1.54E-10
res: 2.52E-10 2.57E-10 3.49E-10 3.44E-10 2.01E-10 1.86E-10 2.05E-10
1.77E-10
res: 2.33E-10 2.47E-10 2.59E-10 2.97E-10 3.47E-10 5.36E-10 6.81E-10
6.60E-09
ene: -2.58E-01 -2.42E-01 -1.78E-01 -1.68E-01 -9.71E-02 -9.08E-02 -4.90E-02
-4.36E-02
ene: -2.83E-02 -1.98E-02 -2.84E-03 -2.15E-03 3.86E-03 6.49E-03 1.46E-02
2.17E-02
ene: 2.41E-02 2.55E-02 3.11E-02 3.55E-02 4.57E-02 4.60E-02 5.57E-02
5.72E-02
ene: 6.90E-02 7.30E-02 9.94E-02 1.02E-01 1.46E-01 1.55E-01 2.03E-01
2.14E-01
ene: 2.53E-01 2.66E-01 3.00E-01 3.20E-01 3.33E-01 3.51E-01 3.83E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12048
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5791E-01 -2.4248E-01 -1.7752E-01 -1.6764E-01 -9.7117E-02 -9.0804E-02
-4.8983E-02 -4.3565E-02 -2.8316E-02 -1.9796E-02 -2.8421E-03 -2.1500E-03
3.8642E-03 6.4909E-03 1.4552E-02 2.1679E-02 2.4109E-02 2.5463E-02
3.1091E-02 3.5526E-02 4.5736E-02 4.6011E-02 5.5722E-02 5.7158E-02
6.9033E-02 7.2980E-02 9.9436E-02 1.0168E-01 1.4620E-01 1.5481E-01
2.0337E-01 2.1405E-01 2.5303E-01 2.6584E-01 3.0009E-01 3.2014E-01
3.3316E-01 3.5139E-01 3.8337E-01 3.9800E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 1.59E-10 1.21E-10 1.42E-10 8.11E-11 6.73E-11 5.17E-11 1.38E-10
8.73E-11
res: 7.45E-11 1.46E-10 8.15E-11 7.18E-11 9.98E-11 1.06E-10 1.58E-10
1.59E-10
res: 1.48E-10 2.09E-10 2.95E-10 2.74E-10 1.90E-10 1.85E-10 1.16E-10
1.21E-10
res: 2.35E-10 1.59E-10 3.69E-10 1.97E-10 1.49E-10 1.70E-10 1.85E-10
1.61E-10
res: 1.63E-10 1.75E-10 1.24E-10 8.60E-11 2.52E-10 3.47E-10 1.64E-10
7.06E-10
ene: -2.46E-01 -1.98E-01 -1.94E-01 -1.57E-01 -9.27E-02 -8.88E-02 -5.72E-02
-3.55E-02
ene: -3.04E-02 -2.23E-02 -6.57E-03 -1.76E-03 7.94E-03 1.03E-02 1.59E-02
1.79E-02
ene: 2.02E-02 2.74E-02 3.82E-02 4.28E-02 4.55E-02 4.78E-02 5.65E-02
5.95E-02
ene: 6.36E-02 6.71E-02 7.16E-02 7.59E-02 1.21E-01 1.33E-01 1.81E-01
1.97E-01
ene: 2.09E-01 2.15E-01 2.80E-01 3.07E-01 3.23E-01 3.31E-01 3.58E-01
3.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12060
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4632E-01 -1.9843E-01 -1.9371E-01 -1.5677E-01 -9.2666E-02 -8.8766E-02
-5.7229E-02 -3.5487E-02 -3.0433E-02 -2.2313E-02 -6.5750E-03 -1.7563E-03
7.9366E-03 1.0327E-02 1.5913E-02 1.7906E-02 2.0167E-02 2.7374E-02
3.8226E-02 4.2774E-02 4.5530E-02 4.7830E-02 5.6497E-02 5.9454E-02
6.3552E-02 6.7104E-02 7.1576E-02 7.5934E-02 1.2136E-01 1.3254E-01
1.8130E-01 1.9721E-01 2.0880E-01 2.1547E-01 2.7958E-01 3.0696E-01
3.2333E-01 3.3051E-01 3.5780E-01 3.6945E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 1.54E-10 1.20E-10 1.46E-10 9.13E-11 9.30E-11 8.37E-11 9.47E-11
9.01E-11
res: 8.84E-11 1.43E-10 9.61E-11 8.35E-11 9.01E-11 8.06E-11 1.23E-10
1.71E-10
res: 1.43E-10 2.33E-10 2.52E-10 2.88E-10 2.16E-10 2.19E-10 1.41E-10
1.93E-10
res: 1.88E-10 2.05E-10 3.25E-10 3.30E-10 1.71E-10 1.82E-10 1.97E-10
1.86E-10
res: 1.93E-10 2.03E-10 1.41E-10 1.49E-10 2.80E-10 6.31E-10 5.82E-10
5.39E-08
ene: -2.41E-01 -1.97E-01 -1.90E-01 -1.59E-01 -1.04E-01 -9.39E-02 -5.76E-02
-4.70E-02
ene: -3.09E-02 -1.64E-02 -6.99E-03 1.19E-03 3.78E-03 4.78E-03 1.70E-02
1.95E-02
ene: 2.03E-02 2.80E-02 3.58E-02 4.26E-02 4.68E-02 4.98E-02 5.67E-02
5.74E-02
ene: 6.35E-02 6.47E-02 7.00E-02 7.26E-02 1.32E-01 1.54E-01 1.89E-01
2.11E-01
ene: 2.18E-01 2.28E-01 2.63E-01 2.88E-01 3.26E-01 3.53E-01 3.67E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12072
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4129E-01 -1.9722E-01 -1.9007E-01 -1.5910E-01 -1.0408E-01 -9.3920E-02
-5.7573E-02 -4.6967E-02 -3.0894E-02 -1.6406E-02 -6.9950E-03 1.1877E-03
3.7815E-03 4.7774E-03 1.7032E-02 1.9501E-02 2.0343E-02 2.7987E-02
3.5768E-02 4.2604E-02 4.6777E-02 4.9751E-02 5.6692E-02 5.7420E-02
6.3543E-02 6.4718E-02 6.9960E-02 7.2586E-02 1.3246E-01 1.5375E-01
1.8878E-01 2.1094E-01 2.1797E-01 2.2750E-01 2.6324E-01 2.8778E-01
3.2620E-01 3.5316E-01 3.6748E-01 3.9632E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 1.44E-10 1.24E-10 1.37E-10 1.12E-10 8.93E-11 9.20E-11 9.51E-11
8.11E-11
res: 1.03E-10 1.21E-10 1.15E-10 8.26E-11 8.15E-11 1.09E-10 1.24E-10
1.23E-10
res: 1.88E-10 1.73E-10 2.33E-10 2.23E-10 2.41E-10 2.25E-10 2.10E-10
2.10E-10
res: 1.97E-10 1.98E-10 2.97E-10 3.46E-10 1.85E-10 2.11E-10 1.93E-10
2.17E-10
res: 2.48E-10 2.48E-10 1.52E-10 2.11E-10 2.56E-10 3.24E-10 5.08E-09
1.15E-08
ene: -2.32E-01 -1.98E-01 -1.84E-01 -1.64E-01 -1.13E-01 -9.92E-02 -7.23E-02
-6.03E-02
ene: -2.29E-02 -9.40E-03 -5.95E-03 -1.06E-03 5.88E-04 3.01E-03 1.43E-02
1.83E-02
ene: 2.38E-02 2.78E-02 3.37E-02 3.95E-02 4.84E-02 5.22E-02 5.40E-02
5.81E-02
ene: 6.18E-02 6.34E-02 6.95E-02 7.21E-02 1.49E-01 1.76E-01 2.02E-01
2.13E-01
ene: 2.28E-01 2.56E-01 2.67E-01 2.86E-01 3.42E-01 3.45E-01 3.83E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12084
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3176E-01 -1.9807E-01 -1.8377E-01 -1.6415E-01 -1.1271E-01 -9.9206E-02
-7.2298E-02 -6.0334E-02 -2.2867E-02 -9.3968E-03 -5.9500E-03 -1.0581E-03
5.8816E-04 3.0110E-03 1.4322E-02 1.8270E-02 2.3794E-02 2.7753E-02
3.3661E-02 3.9452E-02 4.8353E-02 5.2188E-02 5.3998E-02 5.8081E-02
6.1777E-02 6.3413E-02 6.9512E-02 7.2056E-02 1.4909E-01 1.7555E-01
2.0162E-01 2.1315E-01 2.2810E-01 2.5640E-01 2.6653E-01 2.8583E-01
3.4160E-01 3.4513E-01 3.8310E-01 3.8484E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 1.45E-10 1.42E-10 1.39E-10 1.32E-10 9.31E-11 1.00E-10 9.66E-11
9.14E-11
res: 9.54E-11 8.25E-11 9.76E-11 8.60E-11 1.39E-10 1.31E-10 1.35E-10
1.25E-10
res: 1.87E-10 1.43E-10 2.12E-10 1.93E-10 2.49E-10 2.42E-10 2.35E-10
2.22E-10
res: 1.92E-10 1.98E-10 2.97E-10 3.31E-10 2.06E-10 2.14E-10 2.03E-10
2.09E-10
res: 2.99E-10 2.64E-10 4.36E-10 4.10E-10 4.28E-10 3.70E-10 2.81E-09
2.59E-08
ene: -2.19E-01 -2.06E-01 -1.76E-01 -1.70E-01 -1.13E-01 -1.05E-01 -8.02E-02
-7.34E-02
ene: -1.51E-02 -9.98E-03 -4.18E-03 -2.77E-03 2.81E-03 6.23E-03 9.25E-03
1.34E-02
ene: 2.73E-02 2.87E-02 3.22E-02 3.48E-02 5.00E-02 5.16E-02 5.55E-02
5.81E-02
ene: 6.09E-02 6.22E-02 7.05E-02 7.16E-02 1.65E-01 1.81E-01 1.98E-01
2.18E-01
ene: 2.48E-01 2.70E-01 2.93E-01 3.10E-01 3.30E-01 3.51E-01 3.68E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12096
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1901E-01 -2.0600E-01 -1.7638E-01 -1.6975E-01 -1.1306E-01 -1.0542E-01
-8.0208E-02 -7.3368E-02 -1.5075E-02 -9.9786E-03 -4.1799E-03 -2.7670E-03
2.8081E-03 6.2347E-03 9.2500E-03 1.3396E-02 2.7301E-02 2.8661E-02
3.2169E-02 3.4804E-02 5.0021E-02 5.1555E-02 5.5511E-02 5.8101E-02
6.0901E-02 6.2203E-02 7.0458E-02 7.1603E-02 1.6490E-01 1.8134E-01
1.9755E-01 2.1780E-01 2.4759E-01 2.7016E-01 2.9277E-01 3.1022E-01
3.2961E-01 3.5130E-01 3.6825E-01 3.7301E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 1.74E-10 1.78E-10 8.65E-11 6.33E-11 1.83E-10 2.11E-10 2.26E-10
2.34E-10
res: 1.24E-10 1.25E-10 1.64E-10 1.76E-10 1.10E-10 8.72E-11 1.24E-10
1.25E-10
res: 1.69E-10 1.55E-10 1.61E-10 1.99E-10 1.03E-10 1.20E-10 6.72E-11
1.08E-10
res: 1.88E-10 2.07E-10 1.54E-10 1.06E-10 2.42E-10 2.63E-10 2.96E-10
3.40E-10
res: 5.26E-10 5.30E-10 3.43E-10 7.33E-10 4.68E-10 4.77E-10 8.45E-10
9.34E-10
ene: -3.18E-01 -2.98E-01 -1.50E-01 -1.41E-01 -1.05E-01 -9.07E-02 -3.43E-02
-2.81E-02
ene: -1.08E-02 -7.88E-03 -6.77E-03 -2.60E-03 9.02E-03 1.41E-02 1.44E-02
1.68E-02
ene: 1.99E-02 2.17E-02 3.50E-02 3.73E-02 4.71E-02 5.33E-02 5.58E-02
5.93E-02
ene: 7.43E-02 7.96E-02 1.08E-01 1.32E-01 1.47E-01 1.70E-01 2.44E-01
2.62E-01
ene: 2.90E-01 2.99E-01 3.13E-01 3.32E-01 3.44E-01 3.56E-01 3.71E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12108
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1808E-01 -2.9834E-01 -1.5001E-01 -1.4070E-01 -1.0545E-01 -9.0739E-02
-3.4292E-02 -2.8129E-02 -1.0793E-02 -7.8842E-03 -6.7701E-03 -2.5969E-03
9.0197E-03 1.4086E-02 1.4450E-02 1.6798E-02 1.9913E-02 2.1667E-02
3.5022E-02 3.7291E-02 4.7099E-02 5.3346E-02 5.5767E-02 5.9265E-02
7.4339E-02 7.9566E-02 1.0815E-01 1.3212E-01 1.4686E-01 1.7028E-01
2.4443E-01 2.6201E-01 2.8971E-01 2.9879E-01 3.1294E-01 3.3215E-01
3.4415E-01 3.5551E-01 3.7121E-01 3.8286E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 1.71E-10 1.69E-10 1.07E-10 1.10E-10 1.62E-10 1.72E-10 1.85E-10
1.85E-10
res: 1.37E-10 1.47E-10 2.03E-10 2.08E-10 1.10E-10 8.66E-11 1.67E-10
1.56E-10
res: 1.86E-10 1.47E-10 1.66E-10 1.93E-10 1.30E-10 1.05E-10 9.17E-11
8.80E-11
res: 1.41E-10 1.40E-10 2.08E-10 1.63E-10 2.50E-10 2.79E-10 3.44E-10
3.28E-10
res: 4.08E-10 6.03E-10 5.66E-10 6.57E-10 5.15E-10 1.17E-09 5.44E-09
5.70E-07
ene: -3.12E-01 -2.94E-01 -1.81E-01 -1.67E-01 -7.84E-02 -6.73E-02 -3.47E-02
-3.14E-02
ene: -1.20E-02 -8.60E-03 -3.00E-03 -1.57E-03 7.51E-03 1.16E-02 1.61E-02
1.93E-02
ene: 2.23E-02 2.45E-02 3.46E-02 3.69E-02 4.79E-02 5.27E-02 5.48E-02
5.97E-02
ene: 7.88E-02 8.69E-02 1.12E-01 1.30E-01 1.54E-01 1.76E-01 2.34E-01
2.53E-01
ene: 2.74E-01 2.87E-01 3.07E-01 3.17E-01 3.50E-01 3.72E-01 3.82E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12120
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1247E-01 -2.9358E-01 -1.8112E-01 -1.6719E-01 -7.8396E-02 -6.7333E-02
-3.4699E-02 -3.1422E-02 -1.1978E-02 -8.6028E-03 -2.9956E-03 -1.5655E-03
7.5089E-03 1.1618E-02 1.6141E-02 1.9304E-02 2.2309E-02 2.4493E-02
3.4564E-02 3.6903E-02 4.7883E-02 5.2659E-02 5.4839E-02 5.9742E-02
7.8826E-02 8.6875E-02 1.1161E-01 1.3026E-01 1.5440E-01 1.7645E-01
2.3371E-01 2.5285E-01 2.7397E-01 2.8667E-01 3.0723E-01 3.1700E-01
3.5044E-01 3.7182E-01 3.8197E-01 4.0146E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.3923E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1231E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 16 -185.98913228691 8.957E-08 1.963E-05 1.993E-03 3.015E-05
1.089E-02
scprqt: <Vxc>= -4.6908940E-01 hartree
findmin : lambda_predict 7.3646E-01 etotal_predict -1.8598913233E+02
scfcge: actual 16-5-1 1.4028E+00 -1.859891322869E+02 1.0555E-03
scfcge: predict 7.3646E-01 not close enough => continue minim.

ITER STEP NUMBER 17
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 17

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 1.77E-10 8.04E-11 1.88E-10 7.85E-11 1.23E-10 9.54E-11 1.40E-10
7.36E-11
res: 1.99E-10 1.37E-10 1.88E-10 2.52E-10 1.57E-10 7.19E-11 1.14E-10
3.56E-11
res: 9.52E-11 6.83E-11 9.70E-11 1.96E-10 1.82E-10 5.78E-11 9.21E-11
2.14E-11
res: 2.18E-10 1.40E-10 9.96E-11 1.70E-10 1.84E-10 1.52E-10 1.20E-10
1.11E-10
res: 2.09E-10 2.26E-10 1.81E-10 2.30E-10 1.56E-10 1.51E-10 3.44E-10
6.00E-07
ene: -3.50E-01 -2.36E-01 -1.71E-01 -1.53E-01 -9.95E-02 -8.70E-02 -3.31E-02
-1.90E-02
ene: -1.72E-02 -1.64E-02 -1.10E-02 -2.81E-03 -8.53E-04 5.35E-03 1.59E-02
2.30E-02
ene: 2.44E-02 3.05E-02 3.90E-02 4.22E-02 4.52E-02 4.88E-02 5.36E-02
5.95E-02
ene: 6.82E-02 8.75E-02 8.98E-02 9.61E-02 1.55E-01 1.83E-01 2.20E-01
2.68E-01
ene: 2.94E-01 3.13E-01 3.18E-01 3.20E-01 3.74E-01 3.83E-01 3.94E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12300
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4962E-01 -2.3571E-01 -1.7059E-01 -1.5313E-01 -9.9520E-02 -8.7014E-02
-3.3115E-02 -1.8968E-02 -1.7171E-02 -1.6368E-02 -1.0996E-02 -2.8100E-03
-8.5347E-04 5.3473E-03 1.5881E-02 2.2999E-02 2.4445E-02 3.0453E-02
3.8958E-02 4.2180E-02 4.5224E-02 4.8829E-02 5.3600E-02 5.9507E-02
6.8173E-02 8.7461E-02 8.9779E-02 9.6137E-02 1.5508E-01 1.8301E-01
2.1959E-01 2.6783E-01 2.9402E-01 3.1302E-01 3.1764E-01 3.1981E-01
3.7362E-01 3.8301E-01 3.9378E-01 4.0788E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 1.82E-10 7.66E-11 1.41E-10 1.78E-10 1.07E-10 1.29E-10 1.65E-10
1.43E-10
res: 1.10E-10 1.04E-10 1.75E-10 1.85E-10 1.61E-10 1.98E-10 1.24E-10
9.44E-11
res: 1.17E-10 1.18E-10 9.89E-11 1.76E-10 1.74E-10 1.24E-10 7.85E-11
8.24E-11
res: 1.96E-10 1.03E-10 1.96E-10 1.09E-10 1.82E-10 1.84E-10 1.17E-10
1.16E-10
res: 2.44E-10 2.02E-10 2.44E-10 1.67E-10 1.34E-10 1.79E-10 7.67E-10
8.62E-09
ene: -3.43E-01 -2.46E-01 -1.77E-01 -1.57E-01 -1.01E-01 -6.70E-02 -4.95E-02
-2.03E-02
ene: -1.85E-02 -8.15E-03 -5.12E-03 -1.56E-03 -9.16E-05 5.80E-03 1.59E-02
2.35E-02
ene: 2.53E-02 2.98E-02 3.48E-02 4.18E-02 4.41E-02 4.72E-02 5.44E-02
5.73E-02
ene: 6.64E-02 8.07E-02 9.98E-02 1.03E-01 1.78E-01 2.02E-01 2.12E-01
2.71E-01
ene: 2.90E-01 3.03E-01 3.12E-01 3.19E-01 3.50E-01 3.75E-01 3.98E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12312
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4331E-01 -2.4575E-01 -1.7730E-01 -1.5713E-01 -1.0062E-01 -6.7006E-02
-4.9451E-02 -2.0266E-02 -1.8527E-02 -8.1456E-03 -5.1158E-03 -1.5554E-03
-9.1554E-05 5.7993E-03 1.5856E-02 2.3482E-02 2.5305E-02 2.9781E-02
3.4762E-02 4.1801E-02 4.4074E-02 4.7151E-02 5.4397E-02 5.7283E-02
6.6368E-02 8.0658E-02 9.9750E-02 1.0258E-01 1.7799E-01 2.0205E-01
2.1179E-01 2.7073E-01 2.9025E-01 3.0342E-01 3.1195E-01 3.1890E-01
3.5007E-01 3.7522E-01 3.9785E-01 4.0849E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 1.77E-10 1.10E-10 1.67E-10 2.01E-10 1.26E-10 1.63E-10 1.52E-10
1.03E-10
res: 1.46E-10 5.84E-11 1.83E-10 2.66E-10 1.07E-10 1.67E-10 1.38E-10
1.40E-10
res: 1.10E-10 1.34E-10 1.19E-10 1.06E-10 2.23E-10 1.55E-10 1.04E-10
1.28E-10
res: 1.67E-10 8.21E-11 1.77E-10 1.08E-10 1.30E-10 1.44E-10 1.28E-10
2.93E-10
res: 2.37E-10 2.23E-10 2.35E-10 1.70E-10 1.93E-10 1.48E-10 1.92E-10
2.05E-10
ene: -3.31E-01 -2.66E-01 -1.78E-01 -1.57E-01 -1.09E-01 -7.30E-02 -3.58E-02
-1.89E-02
ene: -1.72E-02 -6.34E-03 -2.62E-03 -1.09E-03 1.71E-03 1.00E-02 1.65E-02
2.17E-02
ene: 2.71E-02 2.83E-02 3.15E-02 3.98E-02 4.22E-02 4.63E-02 5.51E-02
5.57E-02
ene: 6.43E-02 7.14E-02 1.18E-01 1.22E-01 1.91E-01 2.03E-01 2.37E-01
2.74E-01
ene: 2.77E-01 2.98E-01 3.03E-01 3.19E-01 3.29E-01 3.65E-01 3.90E-01
3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12324
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3092E-01 -2.6635E-01 -1.7829E-01 -1.5653E-01 -1.0881E-01 -7.3040E-02
-3.5782E-02 -1.8894E-02 -1.7197E-02 -6.3421E-03 -2.6239E-03 -1.0947E-03
1.7139E-03 1.0022E-02 1.6545E-02 2.1676E-02 2.7139E-02 2.8321E-02
3.1501E-02 3.9793E-02 4.2176E-02 4.6278E-02 5.5091E-02 5.5725E-02
6.4251E-02 7.1363E-02 1.1753E-01 1.2197E-01 1.9113E-01 2.0257E-01
2.3684E-01 2.7406E-01 2.7685E-01 2.9767E-01 3.0289E-01 3.1891E-01
3.2870E-01 3.6473E-01 3.8986E-01 3.9450E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 1.67E-10 1.50E-10 1.84E-10 1.95E-10 1.45E-10 1.59E-10 1.38E-10
1.24E-10
res: 1.57E-10 7.25E-11 1.96E-10 2.47E-10 7.09E-11 1.73E-10 1.67E-10
1.25E-10
res: 1.36E-10 1.32E-10 8.00E-11 7.66E-11 2.20E-10 1.90E-10 1.27E-10
1.14E-10
res: 1.47E-10 8.28E-11 1.09E-10 1.50E-10 1.18E-10 1.37E-10 2.31E-10
2.09E-10
res: 2.18E-10 1.98E-10 2.67E-10 2.02E-10 1.95E-10 1.33E-10 1.67E-10
2.61E-10
ene: -3.13E-01 -2.91E-01 -1.71E-01 -1.62E-01 -1.06E-01 -9.26E-02 -1.87E-02
-1.57E-02
ene: -1.46E-02 -1.21E-02 -1.74E-03 2.02E-04 7.72E-03 1.08E-02 1.64E-02
1.78E-02
ene: 2.72E-02 2.82E-02 3.34E-02 3.66E-02 4.19E-02 4.36E-02 5.61E-02
5.65E-02
ene: 6.30E-02 6.51E-02 1.45E-01 1.49E-01 1.69E-01 1.88E-01 2.64E-01
2.75E-01
ene: 2.85E-01 2.94E-01 2.97E-01 3.14E-01 3.38E-01 3.57E-01 3.66E-01
3.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12336
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1299E-01 -2.9065E-01 -1.7111E-01 -1.6151E-01 -1.0649E-01 -9.2589E-02
-1.8749E-02 -1.5712E-02 -1.4589E-02 -1.2067E-02 -1.7428E-03 2.0159E-04
7.7213E-03 1.0775E-02 1.6399E-02 1.7789E-02 2.7211E-02 2.8245E-02
3.3368E-02 3.6586E-02 4.1931E-02 4.3581E-02 5.6067E-02 5.6535E-02
6.3015E-02 6.5147E-02 1.4481E-01 1.4904E-01 1.6906E-01 1.8799E-01
2.6407E-01 2.7515E-01 2.8541E-01 2.9358E-01 2.9710E-01 3.1369E-01
3.3764E-01 3.5713E-01 3.6589E-01 3.7862E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 2.07E-10 8.02E-11 1.84E-10 7.13E-11 1.09E-10 1.00E-10 1.58E-10
9.25E-11
res: 6.00E-11 1.65E-10 2.08E-10 2.68E-10 1.25E-10 1.45E-10 1.16E-10
1.40E-10
res: 1.04E-10 1.31E-10 1.93E-10 1.33E-10 1.82E-10 4.53E-11 3.79E-11
1.23E-10
res: 1.65E-10 2.44E-10 1.66E-10 1.42E-10 1.60E-10 2.22E-10 1.07E-10
1.42E-10
res: 1.32E-10 1.48E-10 1.58E-10 2.78E-10 1.45E-10 2.54E-10 1.69E-10
1.49E-09
ene: -3.34E-01 -2.23E-01 -1.59E-01 -1.46E-01 -9.50E-02 -7.97E-02 -4.78E-02
-3.90E-02
ene: -2.76E-02 -1.53E-02 -8.85E-03 -3.47E-03 6.35E-03 8.00E-03 1.21E-02
1.89E-02
ene: 2.17E-02 2.78E-02 3.39E-02 3.72E-02 4.15E-02 4.81E-02 5.65E-02
5.99E-02
ene: 7.16E-02 8.31E-02 8.97E-02 1.01E-01 1.54E-01 1.64E-01 1.92E-01
2.09E-01
ene: 2.44E-01 2.94E-01 3.11E-01 3.38E-01 3.52E-01 3.86E-01 3.95E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12348
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3415E-01 -2.2345E-01 -1.5898E-01 -1.4620E-01 -9.5009E-02 -7.9670E-02
-4.7835E-02 -3.8956E-02 -2.7618E-02 -1.5264E-02 -8.8530E-03 -3.4664E-03
6.3453E-03 7.9990E-03 1.2121E-02 1.8851E-02 2.1675E-02 2.7754E-02
3.3947E-02 3.7242E-02 4.1463E-02 4.8112E-02 5.6476E-02 5.9944E-02
7.1569E-02 8.3074E-02 8.9650E-02 1.0075E-01 1.5366E-01 1.6359E-01
1.9158E-01 2.0918E-01 2.4402E-01 2.9427E-01 3.1058E-01 3.3787E-01
3.5155E-01 3.8638E-01 3.9490E-01 4.2132E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 2.08E-10 9.01E-11 1.38E-10 1.78E-10 1.13E-10 1.19E-10 1.39E-10
1.53E-10
res: 1.10E-10 9.59E-11 1.35E-10 2.65E-10 1.39E-10 1.53E-10 1.77E-10
1.51E-10
res: 1.28E-10 1.40E-10 1.60E-10 1.64E-10 1.11E-10 1.18E-10 5.52E-11
1.38E-10
res: 2.10E-10 1.83E-10 1.87E-10 2.11E-10 1.20E-10 1.37E-10 1.34E-10
1.44E-10
res: 1.51E-10 1.74E-10 1.32E-10 2.11E-10 3.29E-10 2.06E-10 4.36E-10
8.98E-07
ene: -3.28E-01 -2.33E-01 -1.66E-01 -1.49E-01 -9.42E-02 -6.21E-02 -5.55E-02
-4.66E-02
ene: -1.85E-02 -1.29E-02 -8.00E-03 -2.03E-03 6.43E-03 7.23E-03 8.92E-03
1.86E-02
ene: 2.18E-02 2.61E-02 3.29E-02 3.91E-02 4.28E-02 4.52E-02 5.38E-02
6.07E-02
ene: 7.73E-02 7.92E-02 8.39E-02 1.03E-01 1.50E-01 1.86E-01 2.02E-01
2.21E-01
ene: 2.36E-01 2.85E-01 3.26E-01 3.33E-01 3.49E-01 3.85E-01 3.92E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12360
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2796E-01 -2.3319E-01 -1.6605E-01 -1.4865E-01 -9.4200E-02 -6.2123E-02
-5.5494E-02 -4.6646E-02 -1.8539E-02 -1.2925E-02 -8.0042E-03 -2.0308E-03
6.4251E-03 7.2320E-03 8.9166E-03 1.8596E-02 2.1835E-02 2.6097E-02
3.2924E-02 3.9067E-02 4.2752E-02 4.5187E-02 5.3775E-02 6.0702E-02
7.7308E-02 7.9203E-02 8.3921E-02 1.0312E-01 1.4997E-01 1.8600E-01
2.0230E-01 2.2101E-01 2.3618E-01 2.8524E-01 3.2591E-01 3.3286E-01
3.4902E-01 3.8514E-01 3.9219E-01 4.2055E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 2.03E-10 1.53E-10 1.63E-10 1.94E-10 1.27E-10 1.29E-10 1.56E-10
1.18E-10
res: 1.25E-10 1.07E-10 9.64E-11 1.68E-10 2.33E-10 1.55E-10 1.49E-10
1.51E-10
res: 1.51E-10 1.45E-10 1.49E-10 8.91E-11 1.63E-10 1.51E-10 1.36E-10
1.79E-10
res: 1.33E-10 2.00E-10 1.50E-10 1.89E-10 1.17E-10 1.78E-10 1.32E-10
1.68E-10
res: 1.56E-10 1.71E-10 1.20E-10 1.82E-10 2.17E-10 2.14E-10 7.66E-10
5.63E-10
ene: -3.16E-01 -2.53E-01 -1.67E-01 -1.49E-01 -9.78E-02 -7.08E-02 -4.65E-02
-3.85E-02
ene: -1.85E-02 -1.23E-02 -3.90E-03 -2.01E-05 1.20E-03 5.35E-03 1.34E-02
1.78E-02
ene: 2.16E-02 2.37E-02 3.23E-02 3.74E-02 4.10E-02 4.69E-02 5.18E-02
6.10E-02
ene: 7.15E-02 7.63E-02 9.10E-02 1.24E-01 1.36E-01 2.11E-01 2.12E-01
2.37E-01
ene: 2.43E-01 2.70E-01 3.08E-01 3.30E-01 3.71E-01 3.75E-01 3.94E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12372
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1583E-01 -2.5304E-01 -1.6742E-01 -1.4865E-01 -9.7825E-02 -7.0797E-02
-4.6457E-02 -3.8492E-02 -1.8466E-02 -1.2297E-02 -3.8960E-03 -2.0061E-05
1.2006E-03 5.3515E-03 1.3363E-02 1.7818E-02 2.1554E-02 2.3743E-02
3.2290E-02 3.7411E-02 4.1006E-02 4.6863E-02 5.1781E-02 6.0953E-02
7.1520E-02 7.6309E-02 9.0982E-02 1.2372E-01 1.3600E-01 2.1052E-01
2.1195E-01 2.3708E-01 2.4311E-01 2.7041E-01 3.0774E-01 3.2960E-01
3.7124E-01 3.7450E-01 3.9420E-01 3.9694E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 1.91E-10 1.82E-10 1.79E-10 1.94E-10 1.50E-10 1.59E-10 1.26E-10
8.95E-11
res: 1.44E-10 1.10E-10 1.80E-10 1.75E-10 2.58E-10 1.96E-10 1.46E-10
1.36E-10
res: 1.39E-10 1.52E-10 1.35E-10 1.15E-10 1.66E-10 1.48E-10 1.11E-10
1.54E-10
res: 1.78E-10 1.79E-10 1.37E-10 1.26E-10 1.75E-10 1.67E-10 1.71E-10
1.71E-10
res: 1.72E-10 1.65E-10 1.34E-10 1.60E-10 1.99E-10 2.32E-10 3.71E-09
1.62E-09
ene: -2.98E-01 -2.77E-01 -1.61E-01 -1.53E-01 -9.55E-02 -8.51E-02 -3.80E-02
-2.93E-02
ene: -2.29E-02 -1.77E-02 -2.10E-03 9.63E-04 4.48E-03 5.86E-03 1.50E-02
1.78E-02
ene: 2.08E-02 2.14E-02 3.24E-02 3.37E-02 4.23E-02 4.39E-02 5.54E-02
5.90E-02
ene: 7.00E-02 7.25E-02 1.05E-01 1.20E-01 1.58E-01 1.97E-01 2.22E-01
2.34E-01
ene: 2.58E-01 2.72E-01 3.10E-01 3.31E-01 3.47E-01 3.66E-01 4.04E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12384
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9832E-01 -2.7656E-01 -1.6129E-01 -1.5315E-01 -9.5491E-02 -8.5065E-02
-3.7988E-02 -2.9271E-02 -2.2867E-02 -1.7729E-02 -2.0958E-03 9.6276E-04
4.4760E-03 5.8569E-03 1.5032E-02 1.7847E-02 2.0812E-02 2.1433E-02
3.2413E-02 3.3723E-02 4.2305E-02 4.3935E-02 5.5371E-02 5.8952E-02
7.0021E-02 7.2487E-02 1.0464E-01 1.2002E-01 1.5793E-01 1.9657E-01
2.2199E-01 2.3431E-01 2.5781E-01 2.7186E-01 3.1014E-01 3.3141E-01
3.4663E-01 3.6571E-01 4.0361E-01 4.0806E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 2.21E-10 8.46E-11 1.68E-10 5.83E-11 1.23E-10 9.28E-11 1.15E-10
9.60E-11
res: 8.71E-11 1.39E-10 1.89E-10 2.17E-10 1.53E-10 1.92E-10 1.56E-10
1.93E-10
res: 1.45E-10 1.24E-10 1.65E-10 2.21E-10 1.40E-10 1.04E-10 5.01E-11
1.42E-10
res: 1.50E-10 2.48E-10 1.40E-10 1.65E-10 1.34E-10 2.08E-10 1.72E-10
1.18E-10
res: 8.35E-11 1.65E-10 1.76E-10 1.65E-10 1.01E-10 1.00E-10 1.93E-10
7.41E-07
ene: -3.04E-01 -2.00E-01 -1.57E-01 -1.38E-01 -1.04E-01 -7.34E-02 -5.98E-02
-5.67E-02
ene: -3.38E-02 -1.94E-02 -5.43E-03 -2.36E-03 5.29E-03 8.45E-03 1.55E-02
1.80E-02
ene: 1.97E-02 2.22E-02 3.17E-02 3.94E-02 4.62E-02 5.01E-02 5.30E-02
6.02E-02
ene: 6.54E-02 8.32E-02 9.33E-02 1.02E-01 1.25E-01 1.38E-01 1.75E-01
2.02E-01
ene: 2.10E-01 2.40E-01 2.64E-01 2.97E-01 3.09E-01 3.57E-01 3.93E-01
4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12396
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0386E-01 -1.9996E-01 -1.5690E-01 -1.3787E-01 -1.0406E-01 -7.3437E-02
-5.9768E-02 -5.6674E-02 -3.3782E-02 -1.9401E-02 -5.4345E-03 -2.3634E-03
5.2945E-03 8.4503E-03 1.5517E-02 1.8008E-02 1.9735E-02 2.2216E-02
3.1733E-02 3.9445E-02 4.6238E-02 5.0131E-02 5.2980E-02 6.0230E-02
6.5350E-02 8.3198E-02 9.3289E-02 1.0245E-01 1.2501E-01 1.3780E-01
1.7508E-01 2.0177E-01 2.0984E-01 2.4040E-01 2.6431E-01 2.9673E-01
3.0928E-01 3.5737E-01 3.9314E-01 4.6300E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 2.21E-10 7.78E-11 1.49E-10 9.82E-11 1.27E-10 1.01E-10 1.48E-10
1.05E-10
res: 8.87E-11 9.98E-11 2.16E-10 2.27E-10 1.81E-10 1.47E-10 1.30E-10
1.60E-10
res: 1.60E-10 1.78E-10 1.56E-10 1.42E-10 1.61E-10 1.54E-10 8.62E-11
1.66E-10
res: 1.51E-10 1.79E-10 2.37E-10 2.42E-10 1.33E-10 2.31E-10 1.58E-10
1.33E-10
res: 1.50E-10 1.42E-10 1.81E-10 8.76E-11 1.70E-10 1.24E-10 1.95E-10
1.66E-10
ene: -2.98E-01 -2.09E-01 -1.56E-01 -1.45E-01 -9.66E-02 -7.18E-02 -6.67E-02
-5.89E-02
ene: -2.10E-02 -1.70E-02 -6.33E-03 -1.28E-03 2.87E-03 7.50E-03 9.65E-03
1.50E-02
ene: 1.95E-02 2.10E-02 3.32E-02 4.04E-02 4.48E-02 4.83E-02 5.16E-02
6.11E-02
ene: 6.85E-02 7.89E-02 8.42E-02 1.08E-01 1.15E-01 1.55E-01 1.72E-01
2.16E-01
ene: 2.24E-01 2.45E-01 2.69E-01 2.83E-01 3.35E-01 3.93E-01 4.01E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12408
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9794E-01 -2.0911E-01 -1.5596E-01 -1.4530E-01 -9.6560E-02 -7.1842E-02
-6.6664E-02 -5.8850E-02 -2.1013E-02 -1.6959E-02 -6.3289E-03 -1.2807E-03
2.8660E-03 7.4980E-03 9.6471E-03 1.4971E-02 1.9477E-02 2.0970E-02
3.3157E-02 4.0441E-02 4.4810E-02 4.8253E-02 5.1598E-02 6.1059E-02
6.8517E-02 7.8895E-02 8.4243E-02 1.0846E-01 1.1520E-01 1.5502E-01
1.7199E-01 2.1558E-01 2.2408E-01 2.4499E-01 2.6940E-01 2.8340E-01
3.3534E-01 3.9295E-01 4.0118E-01 4.1255E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 2.15E-10 1.61E-10 1.32E-10 1.34E-10 1.70E-10 1.32E-10 1.58E-10
9.89E-11
res: 1.06E-10 9.75E-11 1.43E-10 1.51E-10 1.91E-10 1.80E-10 1.53E-10
1.64E-10
res: 1.78E-10 1.53E-10 1.62E-10 1.03E-10 1.89E-10 1.87E-10 1.86E-10
2.04E-10
res: 2.03E-10 1.92E-10 2.00E-10 1.10E-10 2.32E-10 2.08E-10 1.72E-10
1.84E-10
res: 1.42E-10 1.49E-10 9.28E-11 9.93E-11 1.63E-10 1.85E-10 4.42E-10
6.45E-10
ene: -2.86E-01 -2.27E-01 -1.54E-01 -1.47E-01 -8.82E-02 -7.79E-02 -7.50E-02
-4.74E-02
ene: -2.11E-02 -1.46E-02 -6.03E-03 -3.22E-03 -1.11E-03 4.25E-03 8.94E-03
1.19E-02
ene: 1.77E-02 2.10E-02 3.27E-02 3.60E-02 4.60E-02 4.81E-02 5.14E-02
6.02E-02
ene: 7.09E-02 7.61E-02 8.25E-02 1.03E-01 1.32E-01 1.63E-01 1.77E-01
2.08E-01
ene: 2.32E-01 2.57E-01 2.85E-01 3.21E-01 3.49E-01 3.74E-01 4.13E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12420
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8637E-01 -2.2741E-01 -1.5411E-01 -1.4746E-01 -8.8188E-02 -7.7858E-02
-7.4992E-02 -4.7442E-02 -2.1109E-02 -1.4576E-02 -6.0331E-03 -3.2162E-03
-1.1138E-03 4.2490E-03 8.9427E-03 1.1852E-02 1.7722E-02 2.0995E-02
3.2660E-02 3.6004E-02 4.5974E-02 4.8076E-02 5.1373E-02 6.0228E-02
7.0918E-02 7.6114E-02 8.2546E-02 1.0258E-01 1.3215E-01 1.6326E-01
1.7705E-01 2.0759E-01 2.3173E-01 2.5666E-01 2.8483E-01 3.2071E-01
3.4892E-01 3.7449E-01 4.1294E-01 4.1521E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 2.05E-10 2.02E-10 1.19E-10 1.23E-10 1.48E-10 1.47E-10 1.09E-10
9.38E-11
res: 1.14E-10 9.71E-11 1.30E-10 1.51E-10 1.86E-10 2.09E-10 1.54E-10
1.44E-10
res: 2.12E-10 1.23E-10 1.43E-10 1.16E-10 1.92E-10 2.07E-10 1.70E-10
1.53E-10
res: 1.95E-10 1.87E-10 1.57E-10 1.23E-10 2.03E-10 2.05E-10 1.71E-10
1.94E-10
res: 1.39E-10 1.40E-10 1.02E-10 1.69E-10 1.39E-10 1.52E-10 1.94E-10
3.16E-07
ene: -2.70E-01 -2.49E-01 -1.51E-01 -1.48E-01 -8.86E-02 -8.58E-02 -6.13E-02
-4.02E-02
ene: -3.53E-02 -2.64E-02 -4.44E-03 -3.58E-03 4.46E-03 7.92E-03 9.51E-03
1.22E-02
ene: 1.53E-02 1.76E-02 3.13E-02 3.19E-02 4.64E-02 4.74E-02 5.50E-02
5.82E-02
ene: 7.33E-02 7.63E-02 8.48E-02 9.22E-02 1.58E-01 1.70E-01 1.81E-01
1.95E-01
ene: 2.32E-01 2.53E-01 3.19E-01 3.44E-01 3.60E-01 3.75E-01 3.89E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12432
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6975E-01 -2.4928E-01 -1.5066E-01 -1.4797E-01 -8.8629E-02 -8.5775E-02
-6.1319E-02 -4.0188E-02 -3.5301E-02 -2.6414E-02 -4.4403E-03 -3.5814E-03
4.4598E-03 7.9176E-03 9.5133E-03 1.2219E-02 1.5350E-02 1.7587E-02
3.1272E-02 3.1864E-02 4.6418E-02 4.7391E-02 5.4961E-02 5.8212E-02
7.3316E-02 7.6302E-02 8.4755E-02 9.2230E-02 1.5831E-01 1.6996E-01
1.8117E-01 1.9521E-01 2.3157E-01 2.5274E-01 3.1923E-01 3.4353E-01
3.6038E-01 3.7452E-01 3.8897E-01 4.2864E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 2.22E-10 2.07E-10 8.40E-11 5.59E-11 1.43E-10 1.27E-10 1.24E-10
1.14E-10
res: 1.32E-10 1.00E-10 9.69E-11 1.45E-10 1.84E-10 2.02E-10 1.27E-10
8.73E-11
res: 1.44E-10 2.09E-10 9.93E-11 1.68E-10 7.46E-11 7.10E-11 1.35E-10
1.10E-10
res: 2.22E-10 2.40E-10 1.62E-10 2.08E-10 2.70E-10 2.61E-10 2.28E-10
9.85E-11
res: 2.10E-10 1.35E-10 1.70E-10 1.03E-10 7.00E-11 9.72E-11 1.89E-10
8.55E-09
ene: -2.60E-01 -2.07E-01 -1.68E-01 -1.40E-01 -8.29E-02 -7.86E-02 -7.50E-02
-4.65E-02
ene: -3.74E-02 -2.66E-02 -1.84E-02 -6.68E-03 6.91E-03 9.57E-03 1.90E-02
2.06E-02
ene: 2.97E-02 3.29E-02 3.72E-02 4.07E-02 4.99E-02 5.19E-02 5.64E-02
5.89E-02
ene: 6.26E-02 6.40E-02 8.58E-02 8.83E-02 1.04E-01 1.17E-01 1.83E-01
2.08E-01
ene: 2.12E-01 2.24E-01 2.41E-01 2.55E-01 2.68E-01 2.99E-01 4.25E-01
4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12444
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6023E-01 -2.0655E-01 -1.6832E-01 -1.4029E-01 -8.2884E-02 -7.8578E-02
-7.5026E-02 -4.6493E-02 -3.7358E-02 -2.6622E-02 -1.8430E-02 -6.6829E-03
6.9077E-03 9.5743E-03 1.8964E-02 2.0631E-02 2.9666E-02 3.2854E-02
3.7154E-02 4.0672E-02 4.9877E-02 5.1948E-02 5.6406E-02 5.8865E-02
6.2557E-02 6.3977E-02 8.5818E-02 8.8320E-02 1.0442E-01 1.1672E-01
1.8337E-01 2.0753E-01 2.1164E-01 2.2443E-01 2.4060E-01 2.5530E-01
2.6797E-01 2.9929E-01 4.2530E-01 4.6941E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 2.20E-10 1.96E-10 7.61E-11 6.58E-11 1.35E-10 1.36E-10 1.35E-10
1.20E-10
res: 8.27E-11 1.22E-10 1.05E-10 1.27E-10 1.82E-10 2.01E-10 1.27E-10
1.25E-10
res: 1.72E-10 1.51E-10 1.39E-10 1.19E-10 1.15E-10 1.76E-10 1.14E-10
1.82E-10
res: 1.99E-10 2.13E-10 1.41E-10 1.77E-10 2.58E-10 2.45E-10 2.00E-10
2.01E-10
res: 1.04E-10 1.70E-10 1.28E-10 1.37E-10 9.46E-11 1.01E-10 2.92E-10
4.21E-10
ene: -2.55E-01 -2.02E-01 -1.77E-01 -1.47E-01 -8.75E-02 -7.49E-02 -6.95E-02
-5.45E-02
ene: -2.86E-02 -2.73E-02 -1.62E-02 -8.63E-03 3.90E-03 7.65E-03 1.22E-02
1.47E-02
ene: 2.86E-02 3.13E-02 3.61E-02 4.28E-02 5.03E-02 5.43E-02 5.68E-02
5.93E-02
ene: 6.14E-02 6.65E-02 7.51E-02 8.22E-02 1.18E-01 1.32E-01 1.71E-01
1.93E-01
ene: 2.17E-01 2.26E-01 2.51E-01 2.88E-01 2.93E-01 3.40E-01 4.28E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12456
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5478E-01 -2.0203E-01 -1.7656E-01 -1.4671E-01 -8.7486E-02 -7.4947E-02
-6.9547E-02 -5.4495E-02 -2.8601E-02 -2.7324E-02 -1.6226E-02 -8.6304E-03
3.8975E-03 7.6493E-03 1.2248E-02 1.4697E-02 2.8601E-02 3.1321E-02
3.6065E-02 4.2789E-02 5.0306E-02 5.4252E-02 5.6836E-02 5.9264E-02
6.1448E-02 6.6505E-02 7.5067E-02 8.2199E-02 1.1811E-01 1.3249E-01
1.7057E-01 1.9264E-01 2.1650E-01 2.2602E-01 2.5071E-01 2.8766E-01
2.9314E-01 3.4018E-01 4.2814E-01 4.4295E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 2.09E-10 1.78E-10 9.30E-11 7.29E-11 1.35E-10 1.62E-10 1.26E-10
1.22E-10
res: 9.04E-11 1.01E-10 9.58E-11 1.13E-10 1.86E-10 1.94E-10 1.56E-10
1.37E-10
res: 1.39E-10 1.65E-10 1.42E-10 1.29E-10 1.35E-10 1.66E-10 2.09E-10
1.98E-10
res: 1.61E-10 2.09E-10 1.96E-10 1.72E-10 2.26E-10 2.19E-10 1.76E-10
2.03E-10
res: 1.41E-10 1.46E-10 1.43E-10 1.51E-10 9.75E-11 1.12E-10 2.07E-10
4.20E-09
ene: -2.44E-01 -1.94E-01 -1.92E-01 -1.57E-01 -8.87E-02 -7.31E-02 -6.40E-02
-5.94E-02
ene: -2.91E-02 -1.89E-02 -1.48E-02 -1.08E-02 4.01E-04 4.08E-03 7.32E-03
1.05E-02
ene: 2.45E-02 2.69E-02 3.12E-02 4.02E-02 5.08E-02 5.43E-02 5.62E-02
6.04E-02
ene: 6.39E-02 6.83E-02 7.17E-02 7.69E-02 1.36E-01 1.44E-01 1.59E-01
1.77E-01
ene: 2.22E-01 2.49E-01 2.82E-01 3.25E-01 3.37E-01 3.85E-01 3.90E-01
4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12468
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4419E-01 -1.9351E-01 -1.9214E-01 -1.5657E-01 -8.8706E-02 -7.3125E-02
-6.3974E-02 -5.9380E-02 -2.9110E-02 -1.8874E-02 -1.4759E-02 -1.0850E-02
4.0125E-04 4.0849E-03 7.3171E-03 1.0490E-02 2.4483E-02 2.6931E-02
3.1211E-02 4.0241E-02 5.0809E-02 5.4320E-02 5.6225E-02 6.0351E-02
6.3879E-02 6.8256E-02 7.1658E-02 7.6917E-02 1.3625E-01 1.4372E-01
1.5943E-01 1.7744E-01 2.2170E-01 2.4893E-01 2.8183E-01 3.2495E-01
3.3690E-01 3.8485E-01 3.9000E-01 4.2242E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 2.04E-10 1.83E-10 1.62E-10 8.40E-11 1.55E-10 1.62E-10 1.22E-10
1.36E-10
res: 8.65E-11 8.82E-11 8.10E-11 1.05E-10 1.91E-10 1.87E-10 1.51E-10
1.36E-10
res: 1.57E-10 1.75E-10 1.31E-10 1.16E-10 1.39E-10 1.45E-10 2.46E-10
2.64E-10
res: 1.63E-10 1.68E-10 1.72E-10 1.74E-10 1.96E-10 1.83E-10 1.76E-10
1.84E-10
res: 1.50E-10 1.50E-10 1.54E-10 1.99E-10 1.47E-10 1.27E-10 7.88E-10
7.42E-09
ene: -2.29E-01 -2.11E-01 -1.82E-01 -1.69E-01 -8.51E-02 -7.83E-02 -6.04E-02
-5.86E-02
ene: -2.71E-02 -2.14E-02 -1.08E-02 -9.89E-03 6.50E-04 2.30E-03 3.02E-03
7.58E-03
ene: 2.19E-02 2.29E-02 2.85E-02 3.24E-02 5.18E-02 5.29E-02 5.82E-02
6.02E-02
ene: 6.61E-02 6.77E-02 7.33E-02 7.45E-02 1.47E-01 1.49E-01 1.55E-01
1.64E-01
ene: 2.48E-01 2.86E-01 2.92E-01 3.34E-01 3.62E-01 3.86E-01 4.03E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12480
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2918E-01 -2.1107E-01 -1.8182E-01 -1.6881E-01 -8.5051E-02 -7.8276E-02
-6.0442E-02 -5.8599E-02 -2.7090E-02 -2.1401E-02 -1.0775E-02 -9.8905E-03
6.5041E-04 2.2978E-03 3.0174E-03 7.5838E-03 2.1882E-02 2.2931E-02
2.8532E-02 3.2442E-02 5.1787E-02 5.2944E-02 5.8250E-02 6.0218E-02
6.6127E-02 6.7747E-02 7.3290E-02 7.4512E-02 1.4709E-01 1.4870E-01
1.5512E-01 1.6437E-01 2.4850E-01 2.8580E-01 2.9228E-01 3.3387E-01
3.6204E-01 3.8557E-01 4.0343E-01 4.1193E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 1.82E-10 1.29E-10 1.42E-10 1.21E-10 1.27E-10 1.19E-10 1.44E-10
1.91E-10
res: 8.20E-11 1.86E-10 1.39E-10 2.38E-10 1.66E-10 1.06E-10 1.69E-10
3.19E-11
res: 1.07E-10 1.26E-10 1.45E-10 1.13E-10 1.69E-10 1.72E-10 6.99E-11
1.66E-11
res: 2.09E-10 1.05E-10 1.91E-10 1.19E-10 1.73E-10 1.62E-10 1.42E-10
1.26E-10
res: 1.46E-10 2.26E-10 2.30E-10 1.53E-10 1.78E-10 2.50E-10 3.59E-10
1.13E-07
ene: -3.44E-01 -2.53E-01 -1.67E-01 -1.45E-01 -1.07E-01 -6.96E-02 -4.67E-02
-2.23E-02
ene: -1.77E-02 -1.64E-02 -1.04E-02 -2.64E-03 1.37E-03 7.92E-03 1.68E-02
2.05E-02
ene: 2.78E-02 3.29E-02 3.58E-02 3.86E-02 4.60E-02 4.93E-02 5.13E-02
5.90E-02
ene: 7.27E-02 8.38E-02 9.44E-02 1.05E-01 1.58E-01 2.01E-01 2.11E-01
2.64E-01
ene: 2.88E-01 2.96E-01 3.15E-01 3.24E-01 3.71E-01 3.84E-01 3.94E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12492
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.4423E-01 -2.5258E-01 -1.6735E-01 -1.4470E-01 -1.0670E-01 -6.9565E-02
-4.6680E-02 -2.2252E-02 -1.7701E-02 -1.6375E-02 -1.0433E-02 -2.6441E-03
1.3684E-03 7.9162E-03 1.6813E-02 2.0485E-02 2.7750E-02 3.2944E-02
3.5820E-02 3.8618E-02 4.6005E-02 4.9275E-02 5.1267E-02 5.8955E-02
7.2687E-02 8.3780E-02 9.4444E-02 1.0461E-01 1.5756E-01 2.0094E-01
2.1051E-01 2.6367E-01 2.8843E-01 2.9582E-01 3.1455E-01 3.2360E-01
3.7143E-01 3.8448E-01 3.9448E-01 4.0737E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 1.89E-10 1.09E-10 1.17E-10 1.91E-10 1.18E-10 1.41E-10 1.42E-10
1.73E-10
res: 1.02E-10 2.16E-10 1.24E-10 1.93E-10 1.30E-10 1.83E-10 1.69E-10
4.79E-11
res: 1.35E-10 1.57E-10 1.10E-10 1.67E-10 1.24E-10 1.20E-10 1.27E-10
4.75E-11
res: 1.73E-10 1.21E-10 1.99E-10 1.16E-10 1.78E-10 1.28E-10 1.70E-10
1.12E-10
res: 1.99E-10 2.83E-10 2.47E-10 1.54E-10 1.33E-10 1.52E-10 3.41E-10
3.73E-07
ene: -3.38E-01 -2.55E-01 -1.90E-01 -1.45E-01 -1.01E-01 -6.01E-02 -4.91E-02
-2.12E-02
ene: -1.71E-02 -1.09E-02 -6.94E-03 -1.55E-03 1.07E-03 7.47E-03 1.67E-02
2.14E-02
ene: 2.69E-02 3.25E-02 3.50E-02 3.91E-02 4.45E-02 4.97E-02 5.21E-02
5.73E-02
ene: 7.01E-02 7.98E-02 1.01E-01 1.14E-01 1.62E-01 2.09E-01 2.28E-01
2.57E-01
ene: 2.85E-01 2.91E-01 3.09E-01 3.18E-01 3.52E-01 3.72E-01 3.85E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12504
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3800E-01 -2.5491E-01 -1.9035E-01 -1.4546E-01 -1.0062E-01 -6.0067E-02
-4.9147E-02 -2.1214E-02 -1.7058E-02 -1.0930E-02 -6.9377E-03 -1.5491E-03
1.0675E-03 7.4745E-03 1.6727E-02 2.1409E-02 2.6896E-02 3.2492E-02
3.5031E-02 3.9136E-02 4.4503E-02 4.9711E-02 5.2102E-02 5.7302E-02
7.0140E-02 7.9753E-02 1.0093E-01 1.1437E-01 1.6185E-01 2.0885E-01
2.2812E-01 2.5681E-01 2.8515E-01 2.9135E-01 3.0934E-01 3.1848E-01
3.5230E-01 3.7224E-01 3.8531E-01 4.0929E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 1.83E-10 1.11E-10 1.46E-10 1.89E-10 1.48E-10 1.62E-10 1.54E-10
9.86E-11
res: 1.73E-10 1.88E-10 1.44E-10 2.06E-10 9.46E-11 1.51E-10 1.26E-10
1.05E-10
res: 1.74E-10 1.15E-10 1.31E-10 2.08E-10 8.14E-11 1.30E-10 8.28E-11
1.24E-10
res: 1.48E-10 1.16E-10 1.76E-10 1.16E-10 1.77E-10 1.28E-10 1.32E-10
1.34E-10
res: 2.95E-10 2.02E-10 2.58E-10 1.80E-10 2.04E-10 1.49E-10 2.95E-10
9.11E-10
ene: -3.26E-01 -2.67E-01 -2.00E-01 -1.60E-01 -9.66E-02 -6.12E-02 -3.77E-02
-1.84E-02
ene: -1.40E-02 -7.20E-03 -5.25E-03 -1.09E-03 2.23E-03 1.16E-02 1.54E-02
2.15E-02
ene: 2.70E-02 3.24E-02 3.26E-02 4.05E-02 4.13E-02 5.05E-02 5.21E-02
5.61E-02
ene: 6.73E-02 7.05E-02 1.19E-01 1.31E-01 1.80E-01 1.98E-01 2.50E-01
2.54E-01
ene: 2.80E-01 2.92E-01 2.98E-01 3.06E-01 3.34E-01 3.56E-01 3.77E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12516
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2583E-01 -2.6659E-01 -2.0015E-01 -1.5957E-01 -9.6566E-02 -6.1153E-02
-3.7699E-02 -1.8383E-02 -1.3989E-02 -7.1989E-03 -5.2492E-03 -1.0889E-03
2.2305E-03 1.1584E-02 1.5439E-02 2.1462E-02 2.7012E-02 3.2406E-02
3.2576E-02 4.0548E-02 4.1336E-02 5.0460E-02 5.2093E-02 5.6144E-02
6.7341E-02 7.0531E-02 1.1892E-01 1.3145E-01 1.8030E-01 1.9828E-01
2.4950E-01 2.5412E-01 2.8001E-01 2.9158E-01 2.9794E-01 3.0567E-01
3.3369E-01 3.5566E-01 3.7736E-01 3.9700E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 1.65E-10 1.38E-10 1.72E-10 1.83E-10 1.63E-10 1.67E-10 1.65E-10
9.84E-11
res: 1.50E-10 1.11E-10 2.16E-10 2.07E-10 6.27E-11 1.17E-10 1.66E-10
1.70E-10
res: 1.74E-10 1.61E-10 6.11E-11 8.98E-11 1.67E-10 1.46E-10 1.07E-10
1.27E-10
res: 1.20E-10 8.09E-11 1.55E-10 1.18E-10 1.30E-10 1.44E-10 2.19E-10
2.02E-10
res: 1.69E-10 1.19E-10 2.91E-10 2.38E-10 2.19E-10 1.69E-10 1.90E-10
5.56E-08
ene: -3.08E-01 -2.87E-01 -1.93E-01 -1.78E-01 -8.76E-02 -7.50E-02 -2.04E-02
-1.51E-02
ene: -1.25E-02 -1.15E-02 -4.86E-03 -2.21E-03 7.86E-03 1.27E-02 1.68E-02
1.94E-02
ene: 2.88E-02 3.10E-02 3.37E-02 3.71E-02 4.29E-02 4.66E-02 5.35E-02
5.57E-02
ene: 6.47E-02 6.54E-02 1.50E-01 1.53E-01 1.76E-01 1.85E-01 2.47E-01
2.57E-01
ene: 2.79E-01 2.84E-01 2.98E-01 3.01E-01 3.30E-01 3.45E-01 3.73E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12528
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0837E-01 -2.8722E-01 -1.9332E-01 -1.7783E-01 -8.7590E-02 -7.5045E-02
-2.0411E-02 -1.5078E-02 -1.2488E-02 -1.1489E-02 -4.8643E-03 -2.2056E-03
7.8597E-03 1.2670E-02 1.6838E-02 1.9376E-02 2.8810E-02 3.0992E-02
3.3668E-02 3.7110E-02 4.2852E-02 4.6619E-02 5.3537E-02 5.5717E-02
6.4697E-02 6.5420E-02 1.5040E-01 1.5277E-01 1.7579E-01 1.8456E-01
2.4742E-01 2.5683E-01 2.7935E-01 2.8418E-01 2.9794E-01 3.0119E-01
3.2987E-01 3.4545E-01 3.7255E-01 3.9987E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 2.07E-10 1.32E-10 1.27E-10 1.28E-10 1.12E-10 1.16E-10 1.68E-10
1.34E-10
res: 1.36E-10 1.01E-10 1.85E-10 2.75E-10 1.21E-10 1.85E-10 1.14E-10
8.80E-11
res: 1.29E-10 1.87E-10 1.65E-10 1.57E-10 1.44E-10 7.94E-11 9.33E-11
7.97E-11
res: 2.24E-10 1.94E-10 1.62E-10 2.22E-10 1.78E-10 1.30E-10 1.36E-10
1.32E-10
res: 1.40E-10 1.51E-10 1.55E-10 3.09E-10 1.81E-10 1.35E-10 2.89E-10
5.83E-08
ene: -3.29E-01 -2.40E-01 -1.56E-01 -1.39E-01 -1.02E-01 -5.98E-02 -5.15E-02
-3.67E-02
ene: -3.06E-02 -2.43E-02 -1.31E-02 -3.03E-03 5.55E-03 9.98E-03 1.35E-02
1.67E-02
ene: 2.54E-02 2.60E-02 2.93E-02 3.89E-02 4.62E-02 5.08E-02 5.39E-02
5.72E-02
ene: 8.00E-02 8.23E-02 8.84E-02 9.89E-02 1.50E-01 1.69E-01 2.05E-01
2.16E-01
ene: 2.50E-01 2.86E-01 3.04E-01 3.21E-01 3.59E-01 3.70E-01 3.90E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12540
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2886E-01 -2.3959E-01 -1.5639E-01 -1.3895E-01 -1.0204E-01 -5.9844E-02
-5.1495E-02 -3.6728E-02 -3.0552E-02 -2.4263E-02 -1.3127E-02 -3.0278E-03
5.5532E-03 9.9803E-03 1.3497E-02 1.6744E-02 2.5424E-02 2.5969E-02
2.9270E-02 3.8929E-02 4.6175E-02 5.0786E-02 5.3902E-02 5.7206E-02
7.9997E-02 8.2337E-02 8.8436E-02 9.8919E-02 1.5016E-01 1.6856E-01
2.0516E-01 2.1562E-01 2.5047E-01 2.8562E-01 3.0436E-01 3.2060E-01
3.5916E-01 3.7029E-01 3.8990E-01 4.2485E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 2.08E-10 1.12E-10 9.93E-11 1.70E-10 1.18E-10 1.67E-10 1.35E-10
1.51E-10
res: 1.41E-10 1.33E-10 1.34E-10 2.54E-10 1.64E-10 1.64E-10 1.21E-10
9.99E-11
res: 1.42E-10 1.58E-10 1.75E-10 1.54E-10 9.41E-11 1.31E-10 7.71E-11
1.49E-10
res: 1.49E-10 2.02E-10 2.04E-10 2.36E-10 1.29E-10 1.77E-10 1.33E-10
1.24E-10
res: 1.54E-10 1.44E-10 2.53E-10 1.79E-10 1.97E-10 2.37E-10 2.18E-09
4.80E-08
ene: -3.23E-01 -2.42E-01 -1.78E-01 -1.40E-01 -9.11E-02 -6.13E-02 -5.28E-02
-3.98E-02
ene: -2.23E-02 -1.73E-02 -9.24E-03 -2.17E-03 3.50E-03 6.80E-03 1.14E-02
1.76E-02
ene: 2.47E-02 2.68E-02 3.29E-02 3.85E-02 4.65E-02 4.85E-02 5.29E-02
5.74E-02
ene: 7.43E-02 8.71E-02 9.00E-02 1.04E-01 1.57E-01 1.64E-01 1.96E-01
2.36E-01
ene: 2.52E-01 2.75E-01 3.20E-01 3.39E-01 3.45E-01 3.75E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12552
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2277E-01 -2.4207E-01 -1.7795E-01 -1.3996E-01 -9.1083E-02 -6.1335E-02
-5.2754E-02 -3.9771E-02 -2.2311E-02 -1.7317E-02 -9.2412E-03 -2.1740E-03
3.5000E-03 6.8022E-03 1.1390E-02 1.7595E-02 2.4690E-02 2.6829E-02
3.2909E-02 3.8483E-02 4.6472E-02 4.8548E-02 5.2915E-02 5.7392E-02
7.4300E-02 8.7121E-02 8.9954E-02 1.0427E-01 1.5703E-01 1.6364E-01
1.9635E-01 2.3584E-01 2.5217E-01 2.7477E-01 3.1980E-01 3.3934E-01
3.4451E-01 3.7513E-01 3.9513E-01 4.0353E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 2.06E-10 1.42E-10 1.42E-10 1.81E-10 1.48E-10 1.29E-10 1.59E-10
1.33E-10
res: 1.26E-10 1.61E-10 1.40E-10 2.43E-10 1.79E-10 1.55E-10 1.34E-10
1.17E-10
res: 1.40E-10 1.63E-10 1.59E-10 1.39E-10 1.08E-10 1.08E-10 1.26E-10
1.88E-10
res: 1.28E-10 2.06E-10 1.47E-10 1.95E-10 1.18E-10 1.84E-10 1.34E-10
1.60E-10
res: 1.43E-10 1.22E-10 1.74E-10 2.20E-10 1.91E-10 3.04E-10 2.84E-10
2.35E-08
ene: -3.11E-01 -2.53E-01 -1.87E-01 -1.52E-01 -8.69E-02 -6.40E-02 -4.55E-02
-3.73E-02
ene: -2.02E-02 -1.27E-02 -4.81E-03 -8.09E-04 4.87E-04 6.04E-03 1.43E-02
1.75E-02
ene: 2.35E-02 2.83E-02 3.32E-02 3.82E-02 4.27E-02 4.69E-02 5.32E-02
5.86E-02
ene: 7.01E-02 8.00E-02 9.98E-02 1.24E-01 1.43E-01 1.84E-01 1.99E-01
2.25E-01
ene: 2.64E-01 2.85E-01 3.11E-01 3.30E-01 3.54E-01 3.80E-01 3.84E-01
3.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12564
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1087E-01 -2.5345E-01 -1.8734E-01 -1.5152E-01 -8.6874E-02 -6.3970E-02
-4.5532E-02 -3.7333E-02 -2.0187E-02 -1.2715E-02 -4.8137E-03 -8.0884E-04
4.8730E-04 6.0427E-03 1.4319E-02 1.7497E-02 2.3529E-02 2.8302E-02
3.3226E-02 3.8187E-02 4.2672E-02 4.6948E-02 5.3238E-02 5.8552E-02
7.0084E-02 8.0029E-02 9.9751E-02 1.2445E-01 1.4294E-01 1.8399E-01
1.9907E-01 2.2539E-01 2.6441E-01 2.8512E-01 3.1075E-01 3.2973E-01
3.5375E-01 3.7970E-01 3.8425E-01 3.9934E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 1.97E-10 1.65E-10 1.75E-10 1.90E-10 1.47E-10 1.57E-10 1.40E-10
1.05E-10
res: 1.38E-10 1.46E-10 2.02E-10 1.94E-10 1.77E-10 1.79E-10 9.83E-11
1.39E-10
res: 1.58E-10 1.64E-10 1.33E-10 1.27E-10 1.41E-10 1.36E-10 1.31E-10
1.47E-10
res: 1.85E-10 1.93E-10 1.32E-10 1.37E-10 1.88E-10 1.86E-10 1.56E-10
1.83E-10
res: 1.36E-10 1.26E-10 1.66E-10 1.76E-10 3.12E-10 2.79E-10 1.24E-05
1.83E-05
ene: -2.94E-01 -2.73E-01 -1.81E-01 -1.67E-01 -8.11E-02 -7.26E-02 -3.56E-02
-3.15E-02
ene: -2.23E-02 -1.77E-02 -2.89E-03 -2.20E-03 4.33E-03 7.93E-03 1.76E-02
1.87E-02
ene: 2.34E-02 2.72E-02 3.22E-02 3.56E-02 4.20E-02 4.34E-02 5.58E-02
5.81E-02
ene: 6.98E-02 7.36E-02 1.12E-01 1.27E-01 1.57E-01 1.87E-01 2.06E-01
2.18E-01
ene: 2.64E-01 2.80E-01 3.05E-01 3.33E-01 3.52E-01 3.63E-01 4.00E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12576
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9385E-01 -2.7333E-01 -1.8131E-01 -1.6736E-01 -8.1135E-02 -7.2618E-02
-3.5646E-02 -3.1507E-02 -2.2259E-02 -1.7739E-02 -2.8862E-03 -2.1978E-03
4.3269E-03 7.9293E-03 1.7591E-02 1.8737E-02 2.3436E-02 2.7229E-02
3.2216E-02 3.5580E-02 4.2009E-02 4.3375E-02 5.5811E-02 5.8072E-02
6.9815E-02 7.3597E-02 1.1231E-01 1.2703E-01 1.5736E-01 1.8716E-01
2.0552E-01 2.1770E-01 2.6407E-01 2.8036E-01 3.0489E-01 3.3321E-01
3.5218E-01 3.6255E-01 3.9986E-01 4.0474E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 2.17E-10 1.48E-10 1.56E-10 7.08E-11 1.50E-10 1.13E-10 1.43E-10
9.07E-11
res: 1.15E-10 1.30E-10 2.20E-10 1.77E-10 1.79E-10 1.45E-10 1.32E-10
1.52E-10
res: 1.26E-10 1.86E-10 1.85E-10 1.57E-10 1.83E-10 8.14E-11 8.67E-11
1.29E-10
res: 1.72E-10 2.52E-10 1.25E-10 2.50E-10 1.88E-10 2.44E-10 1.52E-10
1.02E-10
res: 1.51E-10 1.81E-10 1.87E-10 1.29E-10 9.43E-11 2.06E-10 1.25E-10
5.44E-09
ene: -2.99E-01 -2.15E-01 -1.53E-01 -1.39E-01 -9.87E-02 -7.60E-02 -6.34E-02
-4.86E-02
ene: -2.58E-02 -2.45E-02 -1.12E-02 -1.01E-03 5.42E-03 5.92E-03 1.44E-02
1.74E-02
ene: 2.07E-02 2.58E-02 2.81E-02 4.30E-02 4.42E-02 5.00E-02 5.48E-02
5.76E-02
ene: 7.24E-02 7.77E-02 9.00E-02 1.02E-01 1.18E-01 1.41E-01 1.95E-01
2.03E-01
ene: 2.26E-01 2.38E-01 2.62E-01 2.78E-01 3.35E-01 3.46E-01 3.85E-01
4.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12588
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9880E-01 -2.1457E-01 -1.5251E-01 -1.3873E-01 -9.8727E-02 -7.6016E-02
-6.3435E-02 -4.8601E-02 -2.5799E-02 -2.4472E-02 -1.1151E-02 -1.0087E-03
5.4160E-03 5.9214E-03 1.4382E-02 1.7426E-02 2.0683E-02 2.5759E-02
2.8094E-02 4.2987E-02 4.4221E-02 4.9992E-02 5.4766E-02 5.7608E-02
7.2437E-02 7.7713E-02 9.0034E-02 1.0171E-01 1.1800E-01 1.4143E-01
1.9528E-01 2.0311E-01 2.2649E-01 2.3839E-01 2.6195E-01 2.7837E-01
3.3534E-01 3.4628E-01 3.8515E-01 4.4641E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 2.17E-10 1.13E-10 9.85E-11 1.55E-10 1.87E-10 1.21E-10 1.56E-10
1.05E-10
res: 1.06E-10 1.18E-10 1.88E-10 2.54E-10 1.77E-10 1.80E-10 7.68E-11
1.56E-10
res: 1.31E-10 1.94E-10 1.73E-10 1.32E-10 1.84E-10 1.49E-10 1.22E-10
1.44E-10
res: 1.76E-10 1.90E-10 2.19E-10 2.44E-10 1.98E-10 2.40E-10 1.32E-10
1.64E-10
res: 1.67E-10 1.37E-10 1.78E-10 1.31E-10 1.27E-10 1.78E-10 4.56E-10
8.19E-06
ene: -2.93E-01 -2.17E-01 -1.59E-01 -1.47E-01 -9.25E-02 -7.62E-02 -6.46E-02
-5.25E-02
ene: -2.37E-02 -1.79E-02 -9.49E-03 7.16E-04 3.17E-03 5.60E-03 9.81E-03
1.74E-02
ene: 1.99E-02 2.56E-02 2.99E-02 4.22E-02 4.63E-02 4.83E-02 5.19E-02
5.78E-02
ene: 7.11E-02 7.87E-02 8.47E-02 1.09E-01 1.18E-01 1.53E-01 1.84E-01
2.01E-01
ene: 2.22E-01 2.60E-01 2.89E-01 3.04E-01 3.14E-01 3.56E-01 3.98E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12600
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9299E-01 -2.1733E-01 -1.5930E-01 -1.4693E-01 -9.2507E-02 -7.6171E-02
-6.4587E-02 -5.2526E-02 -2.3680E-02 -1.7931E-02 -9.4945E-03 7.1648E-04
3.1717E-03 5.5954E-03 9.8057E-03 1.7436E-02 1.9875E-02 2.5566E-02
2.9892E-02 4.2163E-02 4.6314E-02 4.8333E-02 5.1902E-02 5.7824E-02
7.1054E-02 7.8711E-02 8.4690E-02 1.0859E-01 1.1769E-01 1.5332E-01
1.8435E-01 2.0101E-01 2.2162E-01 2.5958E-01 2.8870E-01 3.0393E-01
3.1361E-01 3.5631E-01 3.9802E-01 4.3002E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 2.15E-10 1.49E-10 1.10E-10 1.43E-10 1.94E-10 1.28E-10 1.48E-10
1.07E-10
res: 1.08E-10 1.18E-10 1.34E-10 1.67E-10 2.03E-10 1.92E-10 1.38E-10
1.50E-10
res: 1.62E-10 1.63E-10 1.54E-10 1.01E-10 1.61E-10 1.70E-10 1.76E-10
2.18E-10
res: 2.06E-10 2.23E-10 1.72E-10 1.28E-10 2.39E-10 2.05E-10 1.46E-10
1.59E-10
res: 1.61E-10 1.25E-10 1.35E-10 1.48E-10 1.74E-10 1.32E-10 2.19E-10
1.95E-10
ene: -2.82E-01 -2.28E-01 -1.66E-01 -1.49E-01 -9.56E-02 -8.12E-02 -5.66E-02
-4.98E-02
ene: -2.86E-02 -1.42E-02 -4.83E-03 -6.94E-04 6.21E-04 2.47E-03 1.30E-02
1.53E-02
ene: 1.95E-02 2.50E-02 2.95E-02 3.85E-02 4.63E-02 4.76E-02 5.24E-02
5.77E-02
ene: 6.81E-02 7.71E-02 8.78E-02 1.07E-01 1.32E-01 1.55E-01 1.84E-01
2.09E-01
ene: 2.26E-01 2.74E-01 2.97E-01 3.28E-01 3.38E-01 3.67E-01 3.84E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12612
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8167E-01 -2.2810E-01 -1.6626E-01 -1.4914E-01 -9.5634E-02 -8.1165E-02
-5.6643E-02 -4.9778E-02 -2.8585E-02 -1.4221E-02 -4.8314E-03 -6.9381E-04
6.2107E-04 2.4735E-03 1.2997E-02 1.5313E-02 1.9466E-02 2.4967E-02
2.9546E-02 3.8533E-02 4.6261E-02 4.7571E-02 5.2417E-02 5.7733E-02
6.8136E-02 7.7072E-02 8.7775E-02 1.0678E-01 1.3227E-01 1.5508E-01
1.8444E-01 2.0886E-01 2.2595E-01 2.7374E-01 2.9657E-01 3.2830E-01
3.3762E-01 3.6716E-01 3.8358E-01 3.8702E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 2.04E-10 1.71E-10 1.23E-10 1.36E-10 1.71E-10 1.31E-10 1.32E-10
1.36E-10
res: 1.18E-10 1.47E-10 1.64E-10 1.77E-10 2.05E-10 1.75E-10 1.56E-10
1.46E-10
res: 1.85E-10 1.39E-10 1.39E-10 1.11E-10 1.92E-10 1.98E-10 1.55E-10
1.73E-10
res: 2.23E-10 2.22E-10 1.48E-10 1.31E-10 2.04E-10 1.94E-10 1.71E-10
1.69E-10
res: 1.46E-10 1.51E-10 1.23E-10 1.46E-10 1.74E-10 3.30E-10 2.50E-08
9.48E-06
ene: -2.66E-01 -2.46E-01 -1.63E-01 -1.55E-01 -9.57E-02 -8.97E-02 -4.61E-02
-3.99E-02
ene: -3.69E-02 -2.55E-02 -2.53E-03 -2.10E-03 3.45E-03 7.79E-03 1.13E-02
1.67E-02
ene: 1.98E-02 2.02E-02 3.00E-02 3.34E-02 4.61E-02 4.68E-02 5.55E-02
5.75E-02
ene: 6.91E-02 7.29E-02 9.32E-02 9.94E-02 1.48E-01 1.53E-01 1.95E-01
2.20E-01
ene: 2.32E-01 2.58E-01 3.05E-01 3.35E-01 3.54E-01 3.63E-01 4.03E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12624
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.6559E-01 -2.4643E-01 -1.6270E-01 -1.5483E-01 -9.5672E-02 -8.9680E-02
-4.6125E-02 -3.9947E-02 -3.6862E-02 -2.5465E-02 -2.5292E-03 -2.0963E-03
3.4453E-03 7.7863E-03 1.1265E-02 1.6697E-02 1.9818E-02 2.0233E-02
3.0035E-02 3.3442E-02 4.6094E-02 4.6842E-02 5.5523E-02 5.7487E-02
6.9096E-02 7.2947E-02 9.3153E-02 9.9439E-02 1.4832E-01 1.5329E-01
1.9502E-01 2.2024E-01 2.3226E-01 2.5844E-01 3.0499E-01 3.3512E-01
3.5409E-01 3.6318E-01 4.0258E-01 4.1335E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 2.17E-10 2.00E-10 1.26E-10 7.15E-11 1.25E-10 1.05E-10 1.40E-10
9.50E-11
res: 1.44E-10 9.70E-11 1.16E-10 1.38E-10 1.92E-10 1.91E-10 1.47E-10
1.04E-10
res: 1.37E-10 1.23E-10 2.05E-10 1.86E-10 1.31E-10 8.26E-11 1.27E-10
1.66E-10
res: 1.71E-10 2.21E-10 1.86E-10 1.34E-10 2.49E-10 2.48E-10 2.37E-10
1.35E-10
res: 1.54E-10 1.69E-10 9.96E-11 1.21E-10 8.51E-11 1.11E-10 1.78E-10
1.83E-10
ene: -2.56E-01 -2.03E-01 -1.80E-01 -1.46E-01 -8.87E-02 -8.39E-02 -6.60E-02
-4.03E-02
ene: -3.22E-02 -2.86E-02 -1.28E-02 -6.10E-03 7.84E-03 1.08E-02 1.80E-02
2.00E-02
ene: 2.50E-02 3.18E-02 3.61E-02 4.34E-02 4.98E-02 5.02E-02 5.64E-02
6.02E-02
ene: 6.12E-02 6.54E-02 7.98E-02 8.16E-02 1.09E-01 1.23E-01 1.92E-01
1.93E-01
ene: 2.05E-01 2.21E-01 2.52E-01 2.77E-01 2.92E-01 3.29E-01 3.71E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12636
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5554E-01 -2.0251E-01 -1.7991E-01 -1.4614E-01 -8.8731E-02 -8.3864E-02
-6.5988E-02 -4.0282E-02 -3.2245E-02 -2.8556E-02 -1.2817E-02 -6.0970E-03
7.8425E-03 1.0797E-02 1.8012E-02 1.9980E-02 2.4963E-02 3.1789E-02
3.6139E-02 4.3426E-02 4.9764E-02 5.0159E-02 5.6432E-02 6.0166E-02
6.1219E-02 6.5445E-02 7.9776E-02 8.1643E-02 1.0914E-01 1.2298E-01
1.9237E-01 1.9307E-01 2.0530E-01 2.2070E-01 2.5182E-01 2.7722E-01
2.9214E-01 3.2872E-01 3.7114E-01 4.1592E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 2.13E-10 1.89E-10 1.23E-10 7.75E-11 1.35E-10 1.20E-10 1.34E-10
1.20E-10
res: 8.64E-11 1.31E-10 1.27E-10 1.34E-10 1.87E-10 1.63E-10 1.59E-10
1.43E-10
res: 1.36E-10 1.50E-10 1.50E-10 1.47E-10 1.30E-10 1.82E-10 1.13E-10
2.26E-10
res: 1.78E-10 2.40E-10 2.32E-10 2.02E-10 2.48E-10 2.20E-10 2.26E-10
1.88E-10
res: 9.32E-11 1.86E-10 1.23E-10 1.05E-10 1.04E-10 1.10E-10 2.08E-10
1.70E-09
ene: -2.50E-01 -1.98E-01 -1.83E-01 -1.52E-01 -9.84E-02 -8.49E-02 -5.88E-02
-4.54E-02
ene: -3.76E-02 -2.42E-02 -1.18E-02 -3.26E-03 5.08E-03 7.26E-03 1.35E-02
1.67E-02
ene: 2.55E-02 3.16E-02 3.57E-02 4.11E-02 5.11E-02 5.27E-02 5.63E-02
5.78E-02
ene: 6.31E-02 6.46E-02 7.38E-02 7.67E-02 1.21E-01 1.40E-01 1.90E-01
1.92E-01
ene: 2.15E-01 2.30E-01 2.55E-01 2.71E-01 3.22E-01 3.69E-01 3.77E-01
4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12648
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5021E-01 -1.9825E-01 -1.8317E-01 -1.5153E-01 -9.8374E-02 -8.4870E-02
-5.8765E-02 -4.5411E-02 -3.7560E-02 -2.4212E-02 -1.1766E-02 -3.2601E-03
5.0783E-03 7.2643E-03 1.3462E-02 1.6746E-02 2.5476E-02 3.1626E-02
3.5661E-02 4.1056E-02 5.1108E-02 5.2669E-02 5.6280E-02 5.7836E-02
6.3126E-02 6.4611E-02 7.3837E-02 7.6705E-02 1.2129E-01 1.3985E-01
1.8997E-01 1.9242E-01 2.1451E-01 2.2977E-01 2.5503E-01 2.7076E-01
3.2213E-01 3.6896E-01 3.7708E-01 4.1711E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 2.07E-10 9.48E-11 1.62E-10 8.83E-11 1.37E-10 1.37E-10 1.22E-10
1.14E-10
res: 1.15E-10 1.25E-10 1.13E-10 1.20E-10 1.83E-10 1.87E-10 1.39E-10
1.65E-10
res: 1.58E-10 1.34E-10 1.37E-10 1.62E-10 1.49E-10 2.03E-10 2.07E-10
2.29E-10
res: 2.22E-10 1.87E-10 2.01E-10 2.02E-10 2.31E-10 1.90E-10 1.75E-10
2.13E-10
res: 1.34E-10 1.48E-10 1.44E-10 1.46E-10 1.31E-10 1.31E-09 1.35E-08
4.50E-07
ene: -2.40E-01 -1.93E-01 -1.90E-01 -1.59E-01 -1.03E-01 -8.53E-02 -6.61E-02
-5.23E-02
ene: -3.37E-02 -1.56E-02 -1.01E-02 -2.91E-03 6.81E-04 3.30E-03 1.16E-02
1.44E-02
ene: 2.29E-02 2.69E-02 3.44E-02 3.69E-02 5.13E-02 5.33E-02 5.66E-02
5.74E-02
ene: 6.34E-02 6.47E-02 7.25E-02 7.44E-02 1.38E-01 1.54E-01 1.76E-01
1.98E-01
ene: 2.25E-01 2.52E-01 2.67E-01 3.04E-01 3.52E-01 3.86E-01 3.97E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12660
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3993E-01 -1.9348E-01 -1.8981E-01 -1.5939E-01 -1.0334E-01 -8.5313E-02
-6.6119E-02 -5.2301E-02 -3.3681E-02 -1.5642E-02 -1.0080E-02 -2.9050E-03
6.8055E-04 3.3004E-03 1.1551E-02 1.4383E-02 2.2933E-02 2.6858E-02
3.4447E-02 3.6888E-02 5.1252E-02 5.3329E-02 5.6570E-02 5.7434E-02
6.3354E-02 6.4703E-02 7.2534E-02 7.4401E-02 1.3761E-01 1.5434E-01
1.7563E-01 1.9802E-01 2.2464E-01 2.5168E-01 2.6697E-01 3.0441E-01
3.5224E-01 3.8649E-01 3.9682E-01 4.0224E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 1.73E-10 1.57E-10 1.43E-10 1.19E-10 1.31E-10 1.42E-10 1.14E-10
1.21E-10
res: 1.29E-10 1.27E-10 1.24E-10 1.43E-10 1.91E-10 1.67E-10 1.58E-10
1.49E-10
res: 1.63E-10 1.46E-10 1.30E-10 1.38E-10 1.61E-10 1.81E-10 2.47E-10
2.06E-10
res: 2.27E-10 1.80E-10 1.86E-10 1.92E-10 1.86E-10 1.78E-10 1.66E-10
1.76E-10
res: 1.48E-10 1.52E-10 1.72E-10 1.83E-10 2.24E-10 1.82E-10 4.00E-10
1.21E-06
ene: -2.26E-01 -2.09E-01 -1.80E-01 -1.69E-01 -1.00E-01 -9.08E-02 -6.96E-02
-6.26E-02
ene: -2.27E-02 -1.42E-02 -6.74E-03 -5.04E-03 7.07E-04 4.39E-03 6.03E-03
1.03E-02
ene: 2.34E-02 2.45E-02 3.09E-02 3.19E-02 5.16E-02 5.22E-02 5.87E-02
5.95E-02
ene: 6.23E-02 6.36E-02 7.34E-02 7.40E-02 1.49E-01 1.59E-01 1.73E-01
1.88E-01
ene: 2.50E-01 2.80E-01 2.95E-01 3.26E-01 3.43E-01 3.69E-01 3.87E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12672
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.2557E-01 -2.0887E-01 -1.7966E-01 -1.6875E-01 -1.0012E-01 -9.0764E-02
-6.9562E-02 -6.2586E-02 -2.2681E-02 -1.4242E-02 -6.7429E-03 -5.0405E-03
7.0696E-04 4.3899E-03 6.0334E-03 1.0298E-02 2.3400E-02 2.4510E-02
3.0856E-02 3.1854E-02 5.1606E-02 5.2238E-02 5.8720E-02 5.9475E-02
6.2339E-02 6.3557E-02 7.3362E-02 7.4029E-02 1.4891E-01 1.5868E-01
1.7253E-01 1.8795E-01 2.4981E-01 2.8025E-01 2.9471E-01 3.2608E-01
3.4317E-01 3.6850E-01 3.8689E-01 4.1168E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 1.86E-10 1.65E-10 1.19E-10 1.31E-10 1.23E-10 1.61E-10 1.46E-10
1.74E-10
res: 1.33E-10 1.56E-10 1.25E-10 2.36E-10 1.65E-10 1.18E-10 3.40E-11
1.79E-10
res: 1.41E-10 1.14E-10 1.24E-10 1.07E-10 2.15E-10 3.58E-11 1.23E-10
5.93E-11
res: 9.99E-11 1.78E-10 1.93E-10 1.30E-10 1.54E-10 1.53E-10 1.75E-10
1.49E-10
res: 1.89E-10 2.40E-10 2.39E-10 1.49E-10 1.60E-10 2.23E-10 1.78E-10
1.05E-09
ene: -3.34E-01 -2.76E-01 -1.60E-01 -1.38E-01 -1.11E-01 -7.13E-02 -4.63E-02
-2.47E-02
ene: -1.59E-02 -1.29E-02 -8.24E-03 -2.07E-03 4.65E-03 1.19E-02 1.70E-02
1.94E-02
ene: 2.26E-02 2.63E-02 3.64E-02 4.02E-02 4.17E-02 5.29E-02 5.49E-02
5.82E-02
ene: 7.39E-02 7.97E-02 9.75E-02 1.24E-01 1.55E-01 1.93E-01 2.23E-01
2.54E-01
ene: 2.89E-01 2.98E-01 3.06E-01 3.31E-01 3.60E-01 3.76E-01 3.81E-01
4.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12684
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.3360E-01 -2.7561E-01 -1.5993E-01 -1.3810E-01 -1.1082E-01 -7.1285E-02
-4.6340E-02 -2.4738E-02 -1.5868E-02 -1.2881E-02 -8.2447E-03 -2.0653E-03
4.6465E-03 1.1852E-02 1.6952E-02 1.9358E-02 2.2625E-02 2.6306E-02
3.6411E-02 4.0188E-02 4.1716E-02 5.2919E-02 5.4857E-02 5.8161E-02
7.3879E-02 7.9737E-02 9.7540E-02 1.2440E-01 1.5532E-01 1.9279E-01
2.2303E-01 2.5438E-01 2.8852E-01 2.9778E-01 3.0648E-01 3.3127E-01
3.6016E-01 3.7621E-01 3.8062E-01 3.9973E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 1.87E-10 1.47E-10 1.22E-10 1.75E-10 1.39E-10 1.48E-10 1.53E-10
2.01E-10
res: 7.18E-11 2.11E-10 1.51E-10 2.00E-10 1.26E-10 1.67E-10 9.29E-11
1.26E-10
res: 1.41E-10 1.10E-10 1.15E-10 1.74E-10 1.33E-10 5.96E-11 4.89E-11
9.89E-11
res: 9.17E-11 1.57E-10 2.02E-10 1.33E-10 1.65E-10 1.48E-10 1.72E-10
1.25E-10
res: 1.61E-10 2.70E-10 2.96E-10 2.02E-10 1.61E-10 1.71E-10 3.39E-10
1.13E-07
ene: -3.28E-01 -2.73E-01 -1.90E-01 -1.53E-01 -9.08E-02 -5.98E-02 -4.18E-02
-2.73E-02
ene: -1.56E-02 -8.34E-03 -5.91E-03 -1.41E-03 3.79E-03 1.11E-02 1.64E-02
2.03E-02
ene: 2.35E-02 2.94E-02 3.47E-02 4.09E-02 4.17E-02 5.17E-02 5.52E-02
5.93E-02
ene: 7.10E-02 8.44E-02 1.04E-01 1.32E-01 1.50E-01 1.97E-01 2.34E-01
2.56E-01
ene: 2.72E-01 2.88E-01 3.05E-01 3.21E-01 3.50E-01 3.69E-01 3.80E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12696
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.2758E-01 -2.7289E-01 -1.9031E-01 -1.5254E-01 -9.0835E-02 -5.9801E-02
-4.1758E-02 -2.7258E-02 -1.5560E-02 -8.3355E-03 -5.9075E-03 -1.4144E-03
3.7858E-03 1.1068E-02 1.6372E-02 2.0254E-02 2.3501E-02 2.9405E-02
3.4723E-02 4.0916E-02 4.1653E-02 5.1668E-02 5.5239E-02 5.9331E-02
7.1042E-02 8.4404E-02 1.0389E-01 1.3200E-01 1.5028E-01 1.9667E-01
2.3406E-01 2.5590E-01 2.7229E-01 2.8821E-01 3.0488E-01 3.2147E-01
3.4996E-01 3.6882E-01 3.7962E-01 4.0807E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 1.76E-10 1.23E-10 1.30E-10 1.73E-10 1.69E-10 1.69E-10 1.53E-10
1.72E-10
res: 1.03E-10 1.77E-10 1.61E-10 2.09E-10 6.04E-11 1.08E-10 1.82E-10
1.32E-10
res: 1.96E-10 1.29E-10 9.39E-11 1.42E-10 1.32E-10 9.86E-11 5.39E-11
6.63E-11
res: 9.17E-11 1.54E-10 1.87E-10 1.45E-10 1.65E-10 1.37E-10 1.05E-10
1.53E-10
res: 2.27E-10 2.77E-10 2.64E-10 2.67E-10 2.24E-10 1.50E-10 1.80E-10
3.11E-07
ene: -3.16E-01 -2.72E-01 -2.12E-01 -1.77E-01 -7.63E-02 -4.86E-02 -4.10E-02
-1.95E-02
ene: -1.40E-02 -8.57E-03 -4.43E-03 -1.19E-04 3.42E-03 1.28E-02 1.52E-02
2.14E-02
ene: 2.56E-02 3.17E-02 3.38E-02 3.89E-02 4.35E-02 5.03E-02 5.28E-02
6.08E-02
ene: 7.00E-02 8.11E-02 1.22E-01 1.46E-01 1.62E-01 2.00E-01 2.35E-01
2.47E-01
ene: 2.63E-01 2.80E-01 2.97E-01 3.03E-01 3.34E-01 3.59E-01 3.63E-01
4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12708
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1593E-01 -2.7205E-01 -2.1223E-01 -1.7700E-01 -7.6262E-02 -4.8554E-02
-4.1028E-02 -1.9461E-02 -1.4028E-02 -8.5749E-03 -4.4341E-03 -1.1890E-04
3.4209E-03 1.2770E-02 1.5249E-02 2.1407E-02 2.5637E-02 3.1706E-02
3.3819E-02 3.8918E-02 4.3538E-02 5.0297E-02 5.2789E-02 6.0787E-02
7.0001E-02 8.1061E-02 1.2169E-01 1.4601E-01 1.6158E-01 1.9982E-01
2.3526E-01 2.4670E-01 2.6262E-01 2.7992E-01 2.9734E-01 3.0260E-01
3.3369E-01 3.5866E-01 3.6332E-01 4.0860E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 1.70E-10 1.35E-10 1.51E-10 1.70E-10 1.78E-10 1.78E-10 1.78E-10
1.50E-10
res: 1.23E-10 1.70E-10 1.52E-10 2.07E-10 5.93E-11 6.56E-11 1.70E-10
1.87E-10
res: 1.97E-10 1.86E-10 6.63E-11 6.93E-11 1.18E-10 8.83E-11 1.34E-10
1.07E-10
res: 1.03E-10 1.29E-10 1.74E-10 1.54E-10 1.63E-10 1.37E-10 1.88E-10
1.78E-10
res: 1.38E-10 9.49E-11 2.41E-10 2.94E-10 2.34E-10 2.26E-10 7.44E-10
3.06E-05
ene: -3.00E-01 -2.82E-01 -2.14E-01 -1.99E-01 -6.67E-02 -5.77E-02 -2.33E-02
-1.38E-02
ene: -1.26E-02 -9.87E-03 -8.24E-03 -3.44E-03 7.33E-03 1.09E-02 1.93E-02
2.14E-02
ene: 2.87E-02 3.13E-02 3.47E-02 3.67E-02 4.54E-02 4.82E-02 5.23E-02
5.67E-02
ene: 7.13E-02 7.46E-02 1.52E-01 1.65E-01 1.75E-01 1.88E-01 2.34E-01
2.35E-01
ene: 2.62E-01 2.68E-01 2.76E-01 2.97E-01 3.20E-01 3.26E-01 3.96E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12720
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.9973E-01 -2.8222E-01 -2.1424E-01 -1.9944E-01 -6.6710E-02 -5.7720E-02
-2.3334E-02 -1.3754E-02 -1.2616E-02 -9.8663E-03 -8.2406E-03 -3.4397E-03
7.3305E-03 1.0860E-02 1.9265E-02 2.1425E-02 2.8673E-02 3.1302E-02
3.4745E-02 3.6716E-02 4.5443E-02 4.8221E-02 5.2349E-02 5.6701E-02
7.1293E-02 7.4634E-02 1.5178E-01 1.6470E-01 1.7513E-01 1.8753E-01
2.3439E-01 2.3512E-01 2.6165E-01 2.6836E-01 2.7568E-01 2.9731E-01
3.2000E-01 3.2617E-01 3.9582E-01 4.1488E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 2.06E-10 1.83E-10 1.10E-10 1.25E-10 1.29E-10 1.75E-10 1.56E-10
1.30E-10
res: 1.40E-10 1.51E-10 1.48E-10 2.56E-10 1.25E-10 1.80E-10 7.15E-11
1.34E-10
res: 1.98E-10 1.16E-10 1.04E-10 1.86E-10 1.94E-10 1.09E-10 6.42E-11
1.15E-10
res: 1.34E-10 2.13E-10 2.58E-10 2.49E-10 2.01E-10 1.79E-10 1.36E-10
1.11E-10
res: 1.54E-10 1.47E-10 2.33E-10 2.21E-10 1.91E-10 2.72E-10 3.94E-10
6.13E-09
ene: -3.18E-01 -2.62E-01 -1.50E-01 -1.34E-01 -1.03E-01 -6.34E-02 -4.63E-02
-3.50E-02
ene: -3.40E-02 -2.00E-02 -1.45E-02 -2.16E-03 5.12E-03 1.09E-02 1.32E-02
1.56E-02
ene: 1.98E-02 2.17E-02 3.35E-02 4.17E-02 4.80E-02 5.02E-02 5.56E-02
5.82E-02
ene: 7.63E-02 8.42E-02 9.19E-02 1.07E-01 1.34E-01 1.80E-01 2.07E-01
2.35E-01
ene: 2.58E-01 2.77E-01 2.97E-01 3.15E-01 3.50E-01 3.71E-01 3.92E-01
4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12732
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1845E-01 -2.6185E-01 -1.5036E-01 -1.3385E-01 -1.0305E-01 -6.3382E-02
-4.6298E-02 -3.5024E-02 -3.3989E-02 -2.0045E-02 -1.4484E-02 -2.1576E-03
5.1175E-03 1.0918E-02 1.3238E-02 1.5582E-02 1.9797E-02 2.1665E-02
3.3453E-02 4.1668E-02 4.8021E-02 5.0232E-02 5.5606E-02 5.8158E-02
7.6302E-02 8.4170E-02 9.1867E-02 1.0708E-01 1.3405E-01 1.7992E-01
2.0736E-01 2.3474E-01 2.5804E-01 2.7655E-01 2.9689E-01 3.1500E-01
3.4994E-01 3.7124E-01 3.9153E-01 4.0839E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 2.05E-10 1.54E-10 1.05E-10 1.56E-10 1.37E-10 1.58E-10 1.52E-10
1.57E-10
res: 1.42E-10 1.86E-10 1.29E-10 2.55E-10 1.47E-10 1.63E-10 8.98E-11
1.36E-10
res: 1.67E-10 1.38E-10 1.32E-10 1.70E-10 1.42E-10 9.26E-11 1.08E-10
1.48E-10
res: 1.23E-10 2.09E-10 2.33E-10 2.63E-10 1.80E-10 1.46E-10 1.36E-10
1.41E-10
res: 1.40E-10 1.29E-10 2.41E-10 1.59E-10 2.60E-10 2.80E-10 8.05E-10
2.03E-07
ene: -3.13E-01 -2.59E-01 -1.78E-01 -1.45E-01 -8.31E-02 -6.46E-02 -4.05E-02
-3.66E-02
ene: -3.08E-02 -1.70E-02 -8.67E-03 -5.86E-04 6.55E-04 5.98E-03 1.52E-02
1.61E-02
ene: 2.22E-02 2.53E-02 3.36E-02 4.22E-02 4.69E-02 4.98E-02 5.44E-02
5.96E-02
ene: 7.25E-02 9.14E-02 1.01E-01 1.10E-01 1.43E-01 1.68E-01 1.91E-01
2.29E-01
ene: 2.55E-01 2.84E-01 3.10E-01 3.38E-01 3.51E-01 3.77E-01 3.89E-01
4.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12744
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1258E-01 -2.5938E-01 -1.7818E-01 -1.4550E-01 -8.3099E-02 -6.4649E-02
-4.0527E-02 -3.6621E-02 -3.0824E-02 -1.7031E-02 -8.6671E-03 -5.8605E-04
6.5513E-04 5.9830E-03 1.5224E-02 1.6080E-02 2.2197E-02 2.5327E-02
3.3586E-02 4.2155E-02 4.6882E-02 4.9827E-02 5.4406E-02 5.9649E-02
7.2474E-02 9.1365E-02 1.0101E-01 1.0983E-01 1.4252E-01 1.6762E-01
1.9099E-01 2.2926E-01 2.5527E-01 2.8428E-01 3.1021E-01 3.3813E-01
3.5051E-01 3.7739E-01 3.8940E-01 4.0154E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 2.04E-10 1.33E-10 1.07E-10 1.66E-10 1.44E-10 1.47E-10 1.64E-10
1.49E-10
res: 1.30E-10 1.68E-10 2.00E-10 1.64E-10 2.20E-10 1.64E-10 8.87E-11
1.57E-10
res: 1.57E-10 1.56E-10 1.34E-10 1.50E-10 1.02E-10 1.24E-10 1.39E-10
1.07E-10
res: 1.49E-10 2.06E-10 1.40E-10 2.06E-10 1.54E-10 2.10E-10 1.41E-10
1.51E-10
res: 1.25E-10 1.36E-10 1.77E-10 1.59E-10 3.39E-10 3.68E-10 5.23E-07
8.43E-06
ene: -3.01E-01 -2.59E-01 -1.99E-01 -1.67E-01 -7.25E-02 -5.54E-02 -4.46E-02
-3.63E-02
ene: -2.30E-02 -1.33E-02 -7.21E-03 -9.83E-04 3.72E-04 5.73E-03 1.67E-02
1.85E-02
ene: 2.42E-02 2.97E-02 3.35E-02 4.10E-02 4.47E-02 4.63E-02 5.46E-02
6.04E-02
ene: 7.25E-02 8.91E-02 1.13E-01 1.26E-01 1.54E-01 1.61E-01 1.83E-01
2.09E-01
ene: 2.63E-01 2.83E-01 3.13E-01 3.31E-01 3.60E-01 3.83E-01 3.95E-01
4.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12756
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.0123E-01 -2.5887E-01 -1.9875E-01 -1.6668E-01 -7.2533E-02 -5.5447E-02
-4.4631E-02 -3.6331E-02 -2.3040E-02 -1.3340E-02 -7.2115E-03 -9.8338E-04
3.7181E-04 5.7268E-03 1.6710E-02 1.8499E-02 2.4177E-02 2.9707E-02
3.3459E-02 4.0999E-02 4.4656E-02 4.6255E-02 5.4638E-02 6.0403E-02
7.2460E-02 8.9062E-02 1.1338E-01 1.2589E-01 1.5414E-01 1.6092E-01
1.8349E-01 2.0911E-01 2.6310E-01 2.8251E-01 3.1304E-01 3.3112E-01
3.6015E-01 3.8259E-01 3.9456E-01 4.0381E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 1.82E-10 1.57E-10 1.46E-10 1.70E-10 1.47E-10 1.60E-10 1.31E-10
1.49E-10
res: 1.38E-10 1.56E-10 1.98E-10 1.94E-10 1.56E-10 1.69E-10 9.88E-11
1.34E-10
res: 1.60E-10 1.21E-10 1.68E-10 1.54E-10 1.25E-10 1.40E-10 1.45E-10
1.09E-10
res: 1.66E-10 1.82E-10 1.36E-10 1.44E-10 2.12E-10 1.99E-10 1.51E-10
1.84E-10
res: 1.29E-10 1.10E-10 1.68E-10 1.54E-10 2.41E-10 2.52E-10 6.93E-09
4.88E-06
ene: -2.86E-01 -2.69E-01 -2.01E-01 -1.87E-01 -6.61E-02 -5.92E-02 -3.68E-02
-3.45E-02
ene: -2.14E-02 -1.56E-02 -6.90E-03 -4.59E-03 5.09E-03 7.90E-03 1.95E-02
2.15E-02
ene: 2.68E-02 3.09E-02 3.43E-02 3.81E-02 4.14E-02 4.33E-02 5.58E-02
5.83E-02
ene: 7.57E-02 8.15E-02 1.25E-01 1.39E-01 1.55E-01 1.71E-01 1.94E-01
1.96E-01
ene: 2.64E-01 2.68E-01 2.93E-01 3.25E-01 3.54E-01 3.75E-01 4.00E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12768
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8552E-01 -2.6869E-01 -2.0084E-01 -1.8719E-01 -6.6084E-02 -5.9218E-02
-3.6763E-02 -3.4532E-02 -2.1354E-02 -1.5573E-02 -6.8973E-03 -4.5895E-03
5.0895E-03 7.8963E-03 1.9493E-02 2.1506E-02 2.6804E-02 3.0932E-02
3.4309E-02 3.8103E-02 4.1449E-02 4.3300E-02 5.5830E-02 5.8289E-02
7.5688E-02 8.1477E-02 1.2475E-01 1.3870E-01 1.5496E-01 1.7064E-01
1.9353E-01 1.9555E-01 2.6441E-01 2.6818E-01 2.9338E-01 3.2452E-01
3.5360E-01 3.7546E-01 3.9961E-01 4.1234E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 2.14E-10 1.83E-10 1.37E-10 7.70E-11 1.68E-10 1.24E-10 1.41E-10
1.44E-10
res: 1.03E-10 1.57E-10 1.77E-10 1.89E-10 1.49E-10 1.40E-10 1.30E-10
1.81E-10
res: 1.37E-10 1.26E-10 1.48E-10 1.74E-10 1.09E-10 1.59E-10 1.40E-10
7.58E-11
res: 2.25E-10 1.96E-10 2.36E-10 2.14E-10 2.18E-10 2.20E-10 1.32E-10
1.23E-10
res: 1.98E-10 1.90E-10 1.35E-10 1.12E-10 2.02E-10 1.07E-10 1.39E-07
1.73E-06
ene: -2.89E-01 -2.35E-01 -1.47E-01 -1.39E-01 -9.17E-02 -8.04E-02 -6.97E-02
-4.24E-02
ene: -3.17E-02 -1.44E-02 -1.20E-02 -1.37E-05 5.03E-03 7.00E-03 1.22E-02
1.48E-02
ene: 1.87E-02 2.37E-02 3.18E-02 4.28E-02 4.52E-02 4.82E-02 5.62E-02
5.88E-02
ene: 7.26E-02 7.81E-02 8.51E-02 1.03E-01 1.12E-01 1.55E-01 2.01E-01
2.06E-01
ene: 2.28E-01 2.47E-01 2.65E-01 2.93E-01 3.15E-01 3.60E-01 4.07E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12780
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8884E-01 -2.3519E-01 -1.4675E-01 -1.3859E-01 -9.1728E-02 -8.0403E-02
-6.9705E-02 -4.2360E-02 -3.1723E-02 -1.4404E-02 -1.1961E-02 -1.3707E-05
5.0275E-03 7.0043E-03 1.2192E-02 1.4773E-02 1.8746E-02 2.3654E-02
3.1815E-02 4.2844E-02 4.5186E-02 4.8233E-02 5.6225E-02 5.8824E-02
7.2615E-02 7.8092E-02 8.5100E-02 1.0274E-01 1.1246E-01 1.5502E-01
2.0050E-01 2.0624E-01 2.2840E-01 2.4696E-01 2.6474E-01 2.9302E-01
3.1479E-01 3.5979E-01 4.0719E-01 4.1821E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 2.13E-10 1.59E-10 9.51E-11 1.37E-10 1.82E-10 1.32E-10 1.35E-10
1.29E-10
res: 1.17E-10 1.44E-10 1.46E-10 1.63E-10 2.13E-10 1.91E-10 1.44E-10
1.57E-10
res: 1.35E-10 1.61E-10 1.73E-10 1.04E-10 1.70E-10 1.78E-10 1.56E-10
1.36E-10
res: 1.89E-10 2.27E-10 2.25E-10 1.87E-10 2.39E-10 2.04E-10 1.61E-10
1.40E-10
res: 1.49E-10 1.42E-10 2.08E-10 1.35E-10 1.90E-10 8.99E-11 2.78E-10
3.62E-10
ene: -2.83E-01 -2.33E-01 -1.59E-01 -1.47E-01 -9.48E-02 -8.37E-02 -5.91E-02
-4.52E-02
ene: -2.86E-02 -1.40E-02 -8.88E-03 3.71E-04 1.24E-03 3.44E-03 1.49E-02
1.63E-02
ene: 2.10E-02 2.42E-02 3.20E-02 4.20E-02 4.57E-02 4.93E-02 5.48E-02
5.76E-02
ene: 6.88E-02 8.00E-02 9.03E-02 1.06E-01 1.18E-01 1.62E-01 1.86E-01
1.95E-01
ene: 2.31E-01 2.73E-01 2.80E-01 3.14E-01 3.28E-01 3.40E-01 3.83E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12792
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.8327E-01 -2.3323E-01 -1.5911E-01 -1.4678E-01 -9.4830E-02 -8.3741E-02
-5.9076E-02 -4.5213E-02 -2.8628E-02 -1.4049E-02 -8.8774E-03 3.7144E-04
1.2386E-03 3.4446E-03 1.4859E-02 1.6300E-02 2.1026E-02 2.4242E-02
3.2007E-02 4.2006E-02 4.5689E-02 4.9338E-02 5.4752E-02 5.7637E-02
6.8807E-02 7.9965E-02 9.0317E-02 1.0622E-01 1.1792E-01 1.6168E-01
1.8624E-01 1.9505E-01 2.3138E-01 2.7291E-01 2.7986E-01 3.1364E-01
3.2812E-01 3.4012E-01 3.8294E-01 4.1917E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 2.10E-10 1.41E-10 1.03E-10 1.37E-10 1.93E-10 1.27E-10 1.11E-10
1.43E-10
res: 1.25E-10 1.37E-10 1.35E-10 1.56E-10 1.90E-10 2.15E-10 1.43E-10
1.46E-10
res: 1.38E-10 1.55E-10 1.52E-10 1.08E-10 1.75E-10 1.55E-10 1.53E-10
1.91E-10
res: 2.24E-10 2.49E-10 1.69E-10 1.56E-10 2.41E-10 1.77E-10 1.90E-10
1.25E-10
res: 1.46E-10 1.07E-10 2.17E-10 1.60E-10 1.56E-10 2.02E-10 1.95E-10
7.54E-09
ene: -2.73E-01 -2.33E-01 -1.75E-01 -1.55E-01 -9.97E-02 -8.56E-02 -5.20E-02
-4.24E-02
ene: -3.21E-02 -1.33E-02 -3.35E-03 -2.08E-03 4.36E-04 2.10E-03 1.46E-02
1.93E-02
ene: 2.40E-02 2.65E-02 3.07E-02 3.91E-02 4.62E-02 4.77E-02 5.46E-02
5.73E-02
ene: 6.74E-02 7.72E-02 9.65E-02 1.04E-01 1.33E-01 1.66E-01 1.86E-01
1.93E-01
ene: 2.44E-01 2.88E-01 3.00E-01 3.09E-01 3.34E-01 3.58E-01 3.74E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12804
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.7257E-01 -2.3334E-01 -1.7527E-01 -1.5500E-01 -9.9712E-02 -8.5639E-02
-5.1995E-02 -4.2417E-02 -3.2062E-02 -1.3349E-02 -3.3528E-03 -2.0806E-03
4.3632E-04 2.1033E-03 1.4641E-02 1.9304E-02 2.4034E-02 2.6544E-02
3.0685E-02 3.9108E-02 4.6180E-02 4.7687E-02 5.4611E-02 5.7315E-02
6.7450E-02 7.7245E-02 9.6549E-02 1.0444E-01 1.3311E-01 1.6554E-01
1.8608E-01 1.9274E-01 2.4384E-01 2.8837E-01 2.9955E-01 3.0946E-01
3.3391E-01 3.5831E-01 3.7388E-01 3.9538E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 1.79E-10 1.57E-10 1.24E-10 1.26E-10 1.87E-10 1.29E-10 1.11E-10
1.03E-10
res: 1.42E-10 1.38E-10 1.60E-10 1.64E-10 1.80E-10 1.67E-10 1.23E-10
1.27E-10
res: 1.31E-10 1.59E-10 1.60E-10 1.23E-10 1.86E-10 1.70E-10 1.62E-10
1.44E-10
res: 2.53E-10 2.53E-10 1.49E-10 1.42E-10 2.01E-10 1.68E-10 1.69E-10
1.41E-10
res: 1.45E-10 1.26E-10 1.38E-10 1.66E-10 1.92E-10 2.37E-10 1.57E-10
1.88E-09
ene: -2.58E-01 -2.42E-01 -1.78E-01 -1.68E-01 -9.71E-02 -9.08E-02 -4.90E-02
-4.36E-02
ene: -2.83E-02 -1.98E-02 -2.84E-03 -2.15E-03 3.86E-03 6.49E-03 1.45E-02
2.17E-02
ene: 2.41E-02 2.55E-02 3.11E-02 3.55E-02 4.57E-02 4.60E-02 5.57E-02
5.72E-02
ene: 6.90E-02 7.30E-02 9.94E-02 1.02E-01 1.46E-01 1.55E-01 2.03E-01
2.14E-01
ene: 2.53E-01 2.66E-01 3.00E-01 3.20E-01 3.33E-01 3.51E-01 3.83E-01
3.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12816
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.5792E-01 -2.4249E-01 -1.7752E-01 -1.6765E-01 -9.7120E-02 -9.0809E-02
-4.8985E-02 -4.3567E-02 -2.8310E-02 -1.9790E-02 -2.8365E-03 -2.1451E-03
3.8603E-03 6.4868E-03 1.4546E-02 2.1674E-02 2.4108E-02 2.5461E-02
3.1087E-02 3.5518E-02 4.5733E-02 4.6012E-02 5.5723E-02 5.7161E-02
6.9028E-02 7.2974E-02 9.9427E-02 1.0167E-01 1.4619E-01 1.5480E-01
2.0337E-01 2.1404E-01 2.5303E-01 2.6583E-01 3.0008E-01 3.2013E-01
3.3315E-01 3.5139E-01 3.8336E-01 3.9800E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 2.11E-10 1.08E-10 2.21E-10 9.82E-11 1.05E-10 9.11E-11 1.42E-10
1.12E-10
res: 1.15E-10 1.52E-10 1.24E-10 1.39E-10 1.83E-10 1.46E-10 1.32E-10
1.64E-10
res: 1.65E-10 1.20E-10 1.95E-10 1.62E-10 1.48E-10 1.71E-10 1.17E-10
1.36E-10
res: 1.60E-10 1.97E-10 1.58E-10 1.89E-10 2.06E-10 2.26E-10 1.57E-10
1.32E-10
res: 2.07E-10 1.56E-10 1.06E-10 1.08E-10 1.81E-10 1.25E-10 1.66E-10
1.53E-10
ene: -2.46E-01 -1.98E-01 -1.94E-01 -1.57E-01 -9.27E-02 -8.88E-02 -5.72E-02
-3.55E-02
ene: -3.04E-02 -2.23E-02 -6.57E-03 -1.75E-03 7.94E-03 1.03E-02 1.59E-02
1.79E-02
ene: 2.02E-02 2.74E-02 3.82E-02 4.28E-02 4.55E-02 4.78E-02 5.65E-02
5.94E-02
ene: 6.35E-02 6.71E-02 7.16E-02 7.59E-02 1.21E-01 1.33E-01 1.81E-01
1.97E-01
ene: 2.09E-01 2.15E-01 2.80E-01 3.07E-01 3.23E-01 3.31E-01 3.58E-01
3.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12828
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4632E-01 -1.9844E-01 -1.9372E-01 -1.5677E-01 -9.2667E-02 -8.8767E-02
-5.7228E-02 -3.5487E-02 -3.0435E-02 -2.2314E-02 -6.5703E-03 -1.7515E-03
7.9363E-03 1.0327E-02 1.5916E-02 1.7907E-02 2.0169E-02 2.7377E-02
3.8221E-02 4.2771E-02 4.5526E-02 4.7828E-02 5.6481E-02 5.9442E-02
6.3541E-02 6.7101E-02 7.1563E-02 7.5935E-02 1.2136E-01 1.3254E-01
1.8129E-01 1.9720E-01 2.0879E-01 2.1546E-01 2.7958E-01 3.0696E-01
3.2332E-01 3.3051E-01 3.5780E-01 3.6944E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 2.02E-10 1.19E-10 2.01E-10 1.00E-10 1.21E-10 1.02E-10 1.18E-10
9.44E-11
res: 1.39E-10 1.48E-10 1.32E-10 1.56E-10 1.42E-10 1.65E-10 1.49E-10
1.48E-10
res: 1.77E-10 1.27E-10 1.58E-10 1.55E-10 1.73E-10 1.89E-10 1.48E-10
1.82E-10
res: 1.73E-10 2.41E-10 1.62E-10 2.59E-10 2.14E-10 1.97E-10 1.84E-10
1.06E-10
res: 1.80E-10 2.18E-10 1.06E-10 1.04E-10 1.72E-10 1.75E-10 2.12E-10
3.53E-08
ene: -2.41E-01 -1.97E-01 -1.90E-01 -1.59E-01 -1.04E-01 -9.39E-02 -5.76E-02
-4.70E-02
ene: -3.09E-02 -1.64E-02 -6.99E-03 1.19E-03 3.79E-03 4.78E-03 1.70E-02
1.95E-02
ene: 2.03E-02 2.80E-02 3.58E-02 4.26E-02 4.68E-02 4.98E-02 5.67E-02
5.74E-02
ene: 6.35E-02 6.47E-02 6.99E-02 7.26E-02 1.32E-01 1.54E-01 1.89E-01
2.11E-01
ene: 2.18E-01 2.27E-01 2.63E-01 2.88E-01 3.26E-01 3.53E-01 3.67E-01
3.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12840
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.4130E-01 -1.9723E-01 -1.9007E-01 -1.5911E-01 -1.0408E-01 -9.3920E-02
-5.7572E-02 -4.6966E-02 -3.0894E-02 -1.6408E-02 -6.9922E-03 1.1925E-03
3.7856E-03 4.7828E-03 1.7030E-02 1.9502E-02 2.0344E-02 2.7987E-02
3.5762E-02 4.2600E-02 4.6772E-02 4.9750E-02 5.6678E-02 5.7411E-02
6.3538E-02 6.4712E-02 6.9947E-02 7.2583E-02 1.3246E-01 1.5375E-01
1.8878E-01 2.1093E-01 2.1797E-01 2.2750E-01 2.6324E-01 2.8777E-01
3.2620E-01 3.5315E-01 3.6747E-01 3.9631E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 1.79E-10 1.26E-10 1.52E-10 1.08E-10 1.35E-10 1.24E-10 1.08E-10
1.02E-10
res: 1.55E-10 1.54E-10 1.29E-10 1.35E-10 1.58E-10 1.89E-10 1.43E-10
1.45E-10
res: 1.67E-10 1.19E-10 1.45E-10 1.40E-10 2.01E-10 1.75E-10 1.74E-10
2.17E-10
res: 1.93E-10 2.61E-10 1.52E-10 2.41E-10 1.91E-10 1.67E-10 1.63E-10
1.79E-10
res: 1.56E-10 1.88E-10 1.22E-10 1.40E-10 1.48E-10 1.97E-10 5.24E-10
2.28E-09
ene: -2.32E-01 -1.98E-01 -1.84E-01 -1.64E-01 -1.13E-01 -9.92E-02 -7.23E-02
-6.03E-02
ene: -2.29E-02 -9.40E-03 -5.95E-03 -1.05E-03 5.94E-04 3.02E-03 1.43E-02
1.83E-02
ene: 2.38E-02 2.78E-02 3.37E-02 3.94E-02 4.83E-02 5.22E-02 5.40E-02
5.81E-02
ene: 6.18E-02 6.34E-02 6.95E-02 7.21E-02 1.49E-01 1.76E-01 2.02E-01
2.13E-01
ene: 2.28E-01 2.56E-01 2.67E-01 2.86E-01 3.42E-01 3.45E-01 3.83E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12852
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.3176E-01 -1.9808E-01 -1.8378E-01 -1.6416E-01 -1.1271E-01 -9.9205E-02
-7.2297E-02 -6.0333E-02 -2.2864E-02 -9.3960E-03 -5.9502E-03 -1.0522E-03
5.9409E-04 3.0153E-03 1.4318E-02 1.8267E-02 2.3793E-02 2.7754E-02
3.3656E-02 3.9446E-02 4.8347E-02 5.2190E-02 5.3989E-02 5.8072E-02
6.1774E-02 6.3404E-02 6.9500E-02 7.2051E-02 1.4908E-01 1.7555E-01
2.0161E-01 2.1315E-01 2.2809E-01 2.5640E-01 2.6652E-01 2.8582E-01
3.4160E-01 3.4512E-01 3.8309E-01 3.8483E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 1.67E-10 1.45E-10 1.25E-10 1.08E-10 1.55E-10 1.40E-10 9.23E-11
9.27E-11
res: 1.45E-10 1.33E-10 1.40E-10 1.39E-10 1.71E-10 1.71E-10 1.51E-10
1.48E-10
res: 1.42E-10 1.36E-10 1.37E-10 1.28E-10 2.08E-10 2.11E-10 1.77E-10
1.78E-10
res: 2.48E-10 2.67E-10 1.90E-10 2.18E-10 1.68E-10 1.67E-10 1.40E-10
1.52E-10
res: 1.69E-10 1.71E-10 1.75E-10 1.73E-10 1.92E-10 1.83E-10 4.91E-10
5.40E-09
ene: -2.19E-01 -2.06E-01 -1.76E-01 -1.70E-01 -1.13E-01 -1.05E-01 -8.02E-02
-7.34E-02
ene: -1.51E-02 -9.97E-03 -4.17E-03 -2.76E-03 2.81E-03 6.23E-03 9.25E-03
1.34E-02
ene: 2.73E-02 2.87E-02 3.22E-02 3.48E-02 5.00E-02 5.15E-02 5.55E-02
5.81E-02
ene: 6.09E-02 6.22E-02 7.04E-02 7.16E-02 1.65E-01 1.81E-01 1.98E-01
2.18E-01
ene: 2.48E-01 2.70E-01 2.93E-01 3.10E-01 3.30E-01 3.51E-01 3.68E-01
3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12864
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-2.1902E-01 -2.0601E-01 -1.7639E-01 -1.6976E-01 -1.1305E-01 -1.0542E-01
-8.0206E-02 -7.3367E-02 -1.5070E-02 -9.9730E-03 -4.1746E-03 -2.7619E-03
2.8058E-03 6.2337E-03 9.2458E-03 1.3392E-02 2.7299E-02 2.8660E-02
3.2165E-02 3.4800E-02 5.0013E-02 5.1548E-02 5.5510E-02 5.8100E-02
6.0891E-02 6.2195E-02 7.0448E-02 7.1596E-02 1.6490E-01 1.8134E-01
1.9754E-01 2.1779E-01 2.4759E-01 2.7016E-01 2.9277E-01 3.1022E-01
3.2961E-01 3.5129E-01 3.6825E-01 3.7301E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 1.88E-10 1.85E-10 1.11E-10 1.15E-10 1.43E-10 1.62E-10 1.59E-10
1.53E-10
res: 1.06E-10 7.80E-11 2.20E-10 2.28E-10 1.49E-10 8.97E-11 7.99E-11
1.14E-10
res: 1.50E-10 1.64E-10 1.69E-10 2.12E-10 7.93E-11 8.31E-11 5.20E-11
8.42E-11
res: 1.43E-10 1.82E-10 1.68E-10 1.54E-10 1.40E-10 1.49E-10 1.65E-10
1.12E-10
res: 3.18E-10 2.86E-10 1.42E-10 1.61E-10 1.50E-10 1.31E-10 2.00E-10
2.15E-10
ene: -3.18E-01 -2.98E-01 -1.50E-01 -1.41E-01 -1.05E-01 -9.07E-02 -3.43E-02
-2.81E-02
ene: -1.08E-02 -7.89E-03 -6.77E-03 -2.59E-03 9.02E-03 1.41E-02 1.44E-02
1.68E-02
ene: 1.99E-02 2.17E-02 3.50E-02 3.73E-02 4.71E-02 5.33E-02 5.58E-02
5.93E-02
ene: 7.43E-02 7.96E-02 1.08E-01 1.32E-01 1.47E-01 1.70E-01 2.44E-01
2.62E-01
ene: 2.90E-01 2.99E-01 3.13E-01 3.32E-01 3.44E-01 3.56E-01 3.71E-01
3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12876
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1809E-01 -2.9834E-01 -1.5001E-01 -1.4070E-01 -1.0545E-01 -9.0743E-02
-3.4297E-02 -2.8136E-02 -1.0799E-02 -7.8909E-03 -6.7668E-03 -2.5921E-03
9.0202E-03 1.4081E-02 1.4446E-02 1.6801E-02 1.9911E-02 2.1664E-02
3.5017E-02 3.7287E-02 4.7102E-02 5.3344E-02 5.5761E-02 5.9263E-02
7.4345E-02 7.9571E-02 1.0816E-01 1.3212E-01 1.4685E-01 1.7028E-01
2.4442E-01 2.6200E-01 2.8969E-01 2.9877E-01 3.1293E-01 3.3214E-01
3.4415E-01 3.5550E-01 3.7121E-01 3.8285E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 1.83E-10 1.75E-10 1.29E-10 1.44E-10 1.51E-10 1.55E-10 1.70E-10
1.83E-10
res: 8.47E-11 1.27E-10 2.33E-10 2.23E-10 1.11E-10 8.71E-11 1.50E-10
1.44E-10
res: 1.64E-10 1.16E-10 1.50E-10 1.85E-10 9.78E-11 5.76E-11 8.77E-11
7.89E-11
res: 1.35E-10 1.62E-10 1.94E-10 1.85E-10 1.36E-10 1.46E-10 1.81E-10
1.49E-10
res: 2.17E-10 2.92E-10 2.60E-10 2.77E-10 1.27E-10 4.24E-10 1.50E-09
9.47E-07
ene: -3.12E-01 -2.94E-01 -1.81E-01 -1.67E-01 -7.84E-02 -6.73E-02 -3.47E-02
-3.14E-02
ene: -1.20E-02 -8.61E-03 -2.99E-03 -1.56E-03 7.50E-03 1.16E-02 1.61E-02
1.93E-02
ene: 2.23E-02 2.45E-02 3.46E-02 3.69E-02 4.79E-02 5.27E-02 5.48E-02
5.97E-02
ene: 7.88E-02 8.69E-02 1.12E-01 1.30E-01 1.54E-01 1.76E-01 2.34E-01
2.53E-01
ene: 2.74E-01 2.87E-01 3.07E-01 3.17E-01 3.50E-01 3.72E-01 3.82E-01
4.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12888
eigenvalues (hartree) for 40 bands
after 2 non-SCF iterations with 4 CG line minimizations
-3.1248E-01 -2.9359E-01 -1.8112E-01 -1.6719E-01 -7.8399E-02 -6.7337E-02
-3.4702E-02 -3.1425E-02 -1.1984E-02 -8.6068E-03 -2.9946E-03 -1.5631E-03
7.5036E-03 1.1611E-02 1.6144E-02 1.9305E-02 2.2309E-02 2.4488E-02
3.4558E-02 3.6897E-02 4.7883E-02 5.2653E-02 5.4837E-02 5.9746E-02
7.8831E-02 8.6879E-02 1.1161E-01 1.3026E-01 1.5439E-01 1.7644E-01
2.3370E-01 2.5284E-01 2.7396E-01 2.8666E-01 3.0722E-01 3.1698E-01
3.5043E-01 3.7181E-01 3.8197E-01 4.0145E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 5.3927E-03 el/bohr^3 at reduced coord. 0.0000 0.2400 0.1889
,Max el dens= 1.1230E+00 el/bohr^3 at reduced coord. 0.0375 0.7600 0.7556
ETOT 17 -185.98913231955 -3.264E-08 3.056E-05 1.499E-03 2.603E-05
1.087E-02
scprqt: <Vxc>= -4.6908868E-01 hartree

At SCF step 17, etot is converged :
for the second time, diff in etot= 3.264E-08 < toldfe= 1.000E-06

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50423449E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.38355802E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.61701232E-04 sigma(2 1)= 0.00000000E+00

Unit cell characteristics :
acell= 9.7396484940E+00 6.3173544660E+00 1.0563569089E+01
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 6.4996385558E+02 Bohr^3
lengths= 9.7396484940E+00 6.3173544660E+00 1.0563569089E+01 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
5.84378909640000E-02 1.57933861650000E+00 1.96482385055400E+00
-5.84378909640000E-02 4.73801584950000E+00 -1.96482385055400E+00
4.81138635603600E+00 4.73801584950000E+00 7.24660839505400E+00
4.92826213796400E+00 1.57933861650000E+00 3.31696069394600E+00
1.65574024398000E+00 1.57933861650000E+00 6.12687007162000E+00
-1.65574024398000E+00 4.73801584950000E+00 -6.12687007162000E+00
3.21408400302000E+00 4.73801584950000E+00 1.14086546161200E+01
6.52556449098000E+00 1.57933861650000E+00 -8.45085527120000E-01
Cartesian forces (hart/bohr); max,rms= 1.08728E-02 4.91269E-03 (free atoms)
3.25465388530097E-03 0.00000000000000E+00 -3.02162797344147E-03
-3.25465388530097E-03 0.00000000000000E+00 3.02162797344147E-03
-3.25465388530097E-03 0.00000000000000E+00 -3.02162797344147E-03
3.25465388530097E-03 0.00000000000000E+00 3.02162797344147E-03
1.08728208471847E-02 0.00000000000000E+00 2.62030227780917E-03
-1.08728208471847E-02 0.00000000000000E+00 -2.62030227780917E-03
-1.08728208471847E-02 0.00000000000000E+00 2.62030227780917E-03
1.08728208471847E-02 0.00000000000000E+00 -2.62030227780917E-03

fconv : at Broyd/MD step 0, gradients have not converged yet.
max grad (force/stress) = 3.6170E-02 > tolmxf= 5.0000E-05 ha/bohr (free
atoms)


BROYDEN STEP NUMBER 1
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 9.6664774028E+00 6.2721811233E+00 1.0448943410E+01
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 6.3351836371E+02 Bohr^3

xred=
6.3341654360E-03 2.5000000000E-01 1.8571395766E-01
-6.3341654360E-03 7.5000000000E-01 -1.8571395766E-01
4.9366583456E-01 7.5000000000E-01 6.8571395766E-01
5.0633416544E-01 2.5000000000E-01 3.1428604234E-01
1.7111634633E-01 2.5000000000E-01 5.8024805085E-01
-1.7111634633E-01 7.5000000000E-01 -5.8024805085E-01
3.2888365367E-01 7.5000000000E-01 1.0802480508E+00
6.7111634633E-01 2.5000000000E-01 -8.0248050849E-02
Cartesian coordinates (bohr)
6.12290670527238E-02 1.56804528081419E+00 1.94051463414063E+00
-6.12290670527238E-02 4.70413584244256E+00 -1.94051463414063E+00
4.77200963436424E+00 4.70413584244256E+00 7.16498633929448E+00
4.89446776846969E+00 1.56804528081419E+00 3.28395707101322E+00
1.65409229504990E+00 1.56804528081419E+00 6.06297904725939E+00
-1.65409229504990E+00 4.70413584244256E+00 -6.06297904725939E+00
3.17914640636706E+00 4.70413584244256E+00 1.12874507524132E+01
6.48733099646686E+00 1.56804528081419E+00 -8.38507342105543E-01
Cartesian forces (hart/bohr); max,rms= 1.08728E-02 4.91269E-03 (free atoms)
3.25465388530097E-03 0.00000000000000E+00 -3.02162797344147E-03
-3.25465388530097E-03 0.00000000000000E+00 3.02162797344147E-03
-3.25465388530097E-03 0.00000000000000E+00 -3.02162797344147E-03
3.25465388530097E-03 0.00000000000000E+00 3.02162797344147E-03
1.08728208471847E-02 0.00000000000000E+00 2.62030227780917E-03
-1.08728208471847E-02 0.00000000000000E+00 -2.62030227780917E-03
-1.08728208471847E-02 0.00000000000000E+00 2.62030227780917E-03
1.08728208471847E-02 0.00000000000000E+00 -2.62030227780917E-03


iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
For input ecut= 1.800978E+01 best grid ngfft= 40 24 40
max ecut= 1.806322E+01
getng: value of mgfft= 40 and nfft= 38400
getng: values of ngfft(4),ngfft(5),ngfft(6) 41 25 40
getmpw: optimal value of mpw= 97
symatm: atom number 1 is reached starting at atom
1 2 2 1 3 4 4 3
symatm: atom number 2 is reached starting at atom
2 1 1 2 4 3 3 4
symatm: atom number 3 is reached starting at atom
3 4 4 3 1 2 2 1
symatm: atom number 4 is reached starting at atom
4 3 3 4 2 1 1 2
symatm: atom number 5 is reached starting at atom
5 6 6 5 7 8 8 7
symatm: atom number 6 is reached starting at atom
6 5 5 6 8 7 7 8
symatm: atom number 7 is reached starting at atom
7 8 8 7 5 6 6 5
symatm: atom number 8 is reached starting at atom
8 7 7 8 6 5 5 6

ewald : nr and ng are 3 and 18

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 50 90
ecut(hartree)= 60.000 => boxcut(ratio)= 2.28618

getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 78.399372 Hartrees makes boxcut=2


ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1

Non-SCF iterations; k pt # 1 k= 0.06250 0.06250 0.06250 band
residuals:
res: 1.11E-04 9.32E-03 1.75E-02 2.74E-04 2.19E-03 1.46E-03 3.56E-02
3.96E-02
res: 1.25E-01 5.72E-02 6.80E-02 1.45E-01 1.23E-01 2.32E-01 4.50E-01
7.89E-01
res: 4.12E-01 3.88E-01 9.32E-02 1.46E-01 1.60E+00 1.08E-01 4.97E-01
4.44E-03
res: 6.83E-02 3.49E-01 2.67E-02 1.85E-01 1.11E-01 4.86E-02 1.05E-02
5.46E-04
res: 6.55E-02 4.32E-02 1.76E-02 9.24E-03 3.90E-03 1.20E-03 2.72E-04
9.95E-03
ene: -3.41E-01 -2.19E-01 -1.65E-01 -1.44E-01 -1.04E-01 -9.18E-02 -4.59E-02
-3.97E-02
ene: -3.57E-02 -3.42E-02 -2.86E-02 -2.23E-02 -2.05E-02 -1.73E-02 -9.02E-03
-3.82E-03
ene: 6.11E-04 5.05E-03 1.19E-02 1.54E-02 1.99E-02 2.14E-02 2.62E-02
3.01E-02
ene: 5.59E-02 6.57E-02 8.31E-02 9.60E-02 1.53E-01 1.81E-01 2.36E-01
2.80E-01
ene: 3.09E-01 3.27E-01 3.33E-01 3.40E-01 3.84E-01 4.01E-01 4.16E-01
4.25E-01
res: 4.92E-09 1.95E-06 2.50E-06 3.25E-06 5.82E-07 6.45E-07 1.86E-05
5.85E-05
res: 1.29E-04 1.00E-04 1.93E-05 1.13E-04 4.54E-05 8.67E-05 9.71E-05
1.06E-04
res: 1.34E-04 6.52E-05 6.95E-07 1.47E-06 1.40E-04 5.25E-07 1.94E-05
5.66E-05
res: 8.50E-07 3.75E-05 3.29E-07 2.32E-06 2.75E-07 6.61E-07 7.25E-07
9.71E-07
res: 2.12E-05 9.58E-06 2.10E-06 6.18E-05 1.62E-03 7.46E-04 7.95E-05
1.98E-03
ene: -3.41E-01 -2.19E-01 -1.65E-01 -1.44E-01 -1.04E-01 -9.18E-02 -4.59E-02
-3.97E-02
ene: -3.57E-02 -3.42E-02 -2.86E-02 -2.23E-02 -2.05E-02 -1.73E-02 -9.02E-03
-3.82E-03
ene: 6.09E-04 5.05E-03 1.19E-02 1.54E-02 1.99E-02 2.13E-02 2.62E-02
3.01E-02
ene: 5.59E-02 6.56E-02 8.31E-02 9.60E-02 1.53E-01 1.81E-01 2.36E-01
2.80E-01
ene: 3.09E-01 3.27E-01 3.33E-01 3.40E-01 3.84E-01 4.01E-01 4.16E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13068
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.4094E-01 -2.1909E-01 -1.6459E-01 -1.4369E-01 -1.0372E-01 -9.1833E-02
-4.5894E-02 -3.9651E-02 -3.5705E-02 -3.4188E-02 -2.8573E-02 -2.2263E-02
-2.0537E-02 -1.7270E-02 -9.0177E-03 -3.8188E-03 6.0859E-04 5.0509E-03
1.1904E-02 1.5414E-02 1.9908E-02 2.1349E-02 2.6159E-02 3.0118E-02
5.5889E-02 6.5650E-02 8.3077E-02 9.6005E-02 1.5295E-01 1.8090E-01
2.3575E-01 2.8019E-01 3.0943E-01 3.2733E-01 3.3306E-01 3.4010E-01
3.8399E-01 4.0060E-01 4.1573E-01 4.2531E-01

Non-SCF iterations; k pt # 2 k= 0.18750 0.06250 0.06250 band
residuals:
res: 1.70E-03 9.73E-03 7.20E-04 8.75E-02 2.05E-01 4.61E-01 9.83E-02
1.73E+00
res: 1.36E+00 3.34E+01 6.36E+00 8.44E+00 1.64E+01 1.76E+01 1.14E+01
7.12E+00
res: 2.00E+01 4.04E+00 1.26E+01 5.32E+00 2.49E+00 1.82E+01 2.46E+00
4.19E-01
res: 3.04E+00 4.99E+00 1.58E+01 7.65E+00 1.02E+01 1.27E+01 2.80E+00
7.14E-01
res: 3.86E-01 5.93E+00 2.56E+00 3.35E+00 4.07E-02 3.50E-03 2.00E-01
1.01E-01
ene: -3.34E-01 -2.30E-01 -1.71E-01 -1.50E-01 -1.03E-01 -7.17E-02 -5.50E-02
-3.95E-02
ene: -3.65E-02 -3.00E-02 -2.66E-02 -2.40E-02 -2.02E-02 -1.63E-02 -7.00E-03
-2.89E-03
ene: 2.07E-03 5.07E-03 8.45E-03 1.50E-02 1.82E-02 2.06E-02 2.67E-02
2.88E-02
ene: 4.86E-02 6.16E-02 8.10E-02 1.07E-01 1.79E-01 2.07E-01 2.26E-01
2.82E-01
ene: 3.07E-01 3.16E-01 3.31E-01 3.37E-01 3.64E-01 3.93E-01 4.17E-01
4.26E-01
res: 1.17E-06 1.72E-05 6.62E-07 4.23E-05 2.36E-05 1.18E-03 3.95E-05
2.71E-03
res: 1.58E-04 2.39E-02 5.42E-03 8.54E-03 1.54E-02 4.59E-03 4.41E-03
2.85E-03
res: 2.72E-04 7.77E-04 5.40E-03 2.00E-04 6.30E-06 2.22E-03 4.08E-07
3.40E-02
res: 2.03E-03 2.22E-03 6.92E-03 1.75E-05 8.58E-07 3.38E-07 3.45E-04
2.07E-04
res: 2.30E-03 3.45E-04 3.19E-03 1.07E-02 4.06E-05 1.09E-01 3.12E-01
2.74E-01
ene: -3.34E-01 -2.30E-01 -1.71E-01 -1.50E-01 -1.03E-01 -7.17E-02 -5.50E-02
-3.95E-02
ene: -3.65E-02 -3.00E-02 -2.66E-02 -2.40E-02 -2.02E-02 -1.63E-02 -7.00E-03
-2.89E-03
ene: 2.07E-03 5.07E-03 8.45E-03 1.50E-02 1.82E-02 2.06E-02 2.67E-02
2.88E-02
ene: 4.86E-02 6.16E-02 8.10E-02 1.07E-01 1.79E-01 2.07E-01 2.26E-01
2.82E-01
ene: 3.07E-01 3.16E-01 3.31E-01 3.37E-01 3.64E-01 3.93E-01 4.17E-01
4.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13080
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.3438E-01 -2.3016E-01 -1.7087E-01 -1.5042E-01 -1.0312E-01 -7.1662E-02
-5.4988E-02 -3.9533E-02 -3.6480E-02 -2.9996E-02 -2.6612E-02 -2.3982E-02
-2.0197E-02 -1.6313E-02 -6.9983E-03 -2.8889E-03 2.0714E-03 5.0713E-03
8.4500E-03 1.5029E-02 1.8193E-02 2.0636E-02 2.6661E-02 2.8761E-02
4.8604E-02 6.1554E-02 8.1017E-02 1.0740E-01 1.7946E-01 2.0700E-01
2.2593E-01 2.8240E-01 3.0721E-01 3.1577E-01 3.3142E-01 3.3690E-01
3.6440E-01 3.9313E-01 4.1698E-01 4.2582E-01

Non-SCF iterations; k pt # 3 k= 0.31250 0.06250 0.06250 band
residuals:
res: 2.29E-04 1.95E-02 2.36E-03 1.26E-01 1.92E-01 1.94E-01 9.20E-02
2.70E+00
res: 2.97E+00 1.14E+00 1.20E+00 1.80E+00 2.64E+00 2.14E+00 3.36E+00
4.08E+00
res: 1.58E+01 5.16E+00 7.46E+00 2.58E+00 3.40E+00 5.59E+00 1.83E+00
2.62E+00
res: 1.53E+00 6.14E-01 9.52E-01 5.90E-01 2.46E+00 1.46E+00 2.52E+00
9.77E-01
res: 1.09E+00 2.93E-01 2.02E+00 5.73E-01 1.07E+00 1.76E-03 3.18E-02
5.43E-02
ene: -3.21E-01 -2.53E-01 -1.71E-01 -1.51E-01 -1.07E-01 -7.52E-02 -4.61E-02
-3.75E-02
ene: -3.59E-02 -2.83E-02 -2.52E-02 -2.42E-02 -2.11E-02 -1.23E-02 -4.86E-03
-2.80E-03
ene: 3.19E-03 3.55E-03 7.16E-03 1.40E-02 1.51E-02 2.08E-02 2.67E-02
2.76E-02
ene: 4.10E-02 4.58E-02 1.06E-01 1.27E-01 2.02E-01 2.08E-01 2.48E-01
2.87E-01
ene: 2.93E-01 3.12E-01 3.22E-01 3.35E-01 3.42E-01 3.83E-01 4.06E-01
4.12E-01
res: 6.74E-07 6.14E-06 2.76E-07 4.66E-06 2.61E-05 5.12E-05 4.35E-04
5.34E-03
res: 2.93E-03 7.85E-04 1.54E-03 6.02E-03 1.27E-03 1.66E-03 2.46E-03
1.80E-04
res: 1.32E-03 2.99E-03 6.39E-04 5.05E-04 2.20E-04 3.12E-04 1.47E-05
8.83E-05
res: 3.38E-05 2.98E-03 1.35E-04 2.92E-06 1.34E-05 7.38E-05 6.61E-06
2.09E-04
res: 4.91E-07 4.91E-04 1.04E-04 5.68E-05 4.51E-03 2.39E-04 1.56E-02
1.94E-02
ene: -3.21E-01 -2.53E-01 -1.71E-01 -1.51E-01 -1.07E-01 -7.52E-02 -4.61E-02
-3.75E-02
ene: -3.59E-02 -2.83E-02 -2.52E-02 -2.42E-02 -2.11E-02 -1.23E-02 -4.86E-03
-2.80E-03
ene: 3.19E-03 3.55E-03 7.15E-03 1.40E-02 1.51E-02 2.08E-02 2.67E-02
2.76E-02
ene: 4.10E-02 4.58E-02 1.06E-01 1.27E-01 2.02E-01 2.08E-01 2.48E-01
2.87E-01
ene: 2.93E-01 3.12E-01 3.22E-01 3.35E-01 3.42E-01 3.83E-01 4.06E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13092
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.2148E-01 -2.5305E-01 -1.7102E-01 -1.5073E-01 -1.0706E-01 -7.5185E-02
-4.6071E-02 -3.7512E-02 -3.5871E-02 -2.8283E-02 -2.5226E-02 -2.4194E-02
-2.1148E-02 -1.2294E-02 -4.8625E-03 -2.8019E-03 3.1860E-03 3.5514E-03
7.1531E-03 1.3998E-02 1.5058E-02 2.0845E-02 2.6666E-02 2.7609E-02
4.1031E-02 4.5811E-02 1.0637E-01 1.2666E-01 2.0152E-01 2.0847E-01
2.4755E-01 2.8725E-01 2.9312E-01 3.1247E-01 3.2175E-01 3.3539E-01
3.4208E-01 3.8273E-01 4.0584E-01 4.1186E-01

Non-SCF iterations; k pt # 4 k= 0.43750 0.06250 0.06250 band
residuals:
res: 3.86E-02 2.64E-02 3.15E-01 1.53E-01 1.13E+00 1.04E+00 4.00E+00
9.34E+00
res: 3.71E+00 7.48E+00 3.24E+00 1.02E-02 3.49E+01 9.35E-04 2.40E+01
2.52E+01
res: 5.06E+01 1.69E+01 3.14E+01 1.28E+01 7.11E+01 1.84E+01 2.07E+01
1.23E+01
res: 3.65E-01 2.20E-01 1.29E-01 9.01E+00 1.33E+01 1.11E+01 1.47E+01
1.05E+01
res: 6.41E-03 5.36E-01 2.55E+01 2.80E+01 1.04E+01 4.97E-01 1.83E+00
9.61E-02
ene: -3.03E-01 -2.79E-01 -1.64E-01 -1.55E-01 -1.03E-01 -9.11E-02 -3.81E-02
-3.43E-02
ene: -3.30E-02 -3.30E-02 -2.43E-02 -2.30E-02 -1.59E-02 -1.08E-02 -6.47E-03
-4.94E-03
ene: 4.07E-03 5.85E-03 7.50E-03 1.07E-02 1.57E-02 1.88E-02 2.65E-02
2.80E-02
ene: 3.61E-02 3.68E-02 1.47E-01 1.51E-01 1.77E-01 1.93E-01 2.80E-01
2.91E-01
ene: 3.02E-01 3.09E-01 3.13E-01 3.30E-01 3.52E-01 3.75E-01 3.80E-01
3.95E-01
res: 1.29E-05 2.41E-05 6.35E-04 1.31E-04 4.41E-04 2.21E-05 3.28E-02
1.93E-02
res: 4.37E-03 7.93E-03 8.42E-03 3.79E-01 1.07E-02 2.24E-01 5.14E-02
3.98E-02
res: 1.08E-02 8.59E-03 1.14E-02 2.17E-03 6.11E-03 1.32E-02 3.48E-04
3.59E-05
res: 1.60E-02 2.04E-01 1.26E-05 2.96E-06 3.73E-05 3.80E-06 9.01E-03
4.53E-02
res: 2.46E-04 4.52E-04 1.40E-03 1.42E-02 2.15E-01 1.79E-01 3.65E-02
2.89E-01
ene: -3.03E-01 -2.79E-01 -1.64E-01 -1.55E-01 -1.03E-01 -9.11E-02 -3.81E-02
-3.43E-02
ene: -3.30E-02 -3.30E-02 -2.43E-02 -2.30E-02 -1.59E-02 -1.08E-02 -6.47E-03
-4.94E-03
ene: 4.06E-03 5.85E-03 7.50E-03 1.07E-02 1.57E-02 1.88E-02 2.65E-02
2.80E-02
ene: 3.61E-02 3.68E-02 1.47E-01 1.51E-01 1.77E-01 1.93E-01 2.80E-01
2.91E-01
ene: 3.02E-01 3.09E-01 3.12E-01 3.30E-01 3.52E-01 3.75E-01 3.80E-01
3.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13104
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0275E-01 -2.7918E-01 -1.6388E-01 -1.5523E-01 -1.0345E-01 -9.1118E-02
-3.8132E-02 -3.4307E-02 -3.3043E-02 -3.2986E-02 -2.4317E-02 -2.3032E-02
-1.5893E-02 -1.0811E-02 -6.4718E-03 -4.9414E-03 4.0612E-03 5.8500E-03
7.5015E-03 1.0654E-02 1.5729E-02 1.8788E-02 2.6525E-02 2.7955E-02
3.6083E-02 3.6803E-02 1.4701E-01 1.5051E-01 1.7718E-01 1.9258E-01
2.8001E-01 2.9119E-01 3.0164E-01 3.0938E-01 3.1249E-01 3.2959E-01
3.5248E-01 3.7493E-01 3.8024E-01 3.9517E-01

Non-SCF iterations; k pt # 5 k= 0.06250 0.18750 0.06250 band
residuals:
res: 1.68E-04 4.34E-03 6.55E-02 8.84E-04 6.03E-02 2.12E-02 2.74E-01
2.30E-02
res: 9.72E-02 3.83E-01 5.41E-01 5.08E-01 1.05E+00 3.88E-01 6.18E-01
1.09E-01
res: 2.61E+00 3.22E-01 1.21E-01 4.16E-01 3.95E+00 1.03E+00 3.65E-01
1.88E+00
res: 1.26E+00 4.45E-01 4.22E-01 5.64E-01 5.42E-01 8.34E-02 5.68E-01
2.10E-02
res: 1.29E-01 1.20E-02 7.19E-02 7.64E-02 5.39E-01 1.90E-01 1.87E-01
9.92E-04
ene: -3.25E-01 -2.07E-01 -1.53E-01 -1.38E-01 -1.00E-01 -8.44E-02 -5.53E-02
-5.09E-02
ene: -4.31E-02 -3.37E-02 -2.90E-02 -2.16E-02 -1.85E-02 -1.51E-02 -7.84E-03
-3.70E-03
ene: -3.92E-05 2.68E-03 8.47E-03 1.11E-02 1.85E-02 1.99E-02 2.76E-02
3.35E-02
ene: 5.72E-02 6.69E-02 7.30E-02 9.15E-02 1.54E-01 1.69E-01 1.91E-01
2.15E-01
ene: 2.53E-01 2.99E-01 3.28E-01 3.57E-01 3.69E-01 4.04E-01 4.11E-01
4.36E-01
res: 5.92E-09 2.41E-06 7.52E-07 3.43E-06 3.95E-06 4.35E-06 1.50E-04
8.40E-05
res: 1.05E-04 3.24E-04 1.17E-03 1.04E-03 4.12E-05 8.77E-04 3.66E-04
7.14E-04
res: 4.33E-05 8.59E-05 3.40E-05 3.27E-07 2.91E-04 1.62E-04 1.55E-05
2.27E-05
res: 1.27E-03 5.16E-05 1.05E-05 1.14E-06 7.46E-07 1.82E-06 1.00E-06
5.48E-06
res: 1.26E-05 1.13E-05 3.34E-05 3.80E-05 8.91E-04 2.91E-04 1.24E-03
2.33E-02
ene: -3.25E-01 -2.07E-01 -1.53E-01 -1.38E-01 -1.00E-01 -8.44E-02 -5.53E-02
-5.09E-02
ene: -4.31E-02 -3.37E-02 -2.90E-02 -2.16E-02 -1.85E-02 -1.51E-02 -7.84E-03
-3.70E-03
ene: -4.04E-05 2.67E-03 8.47E-03 1.11E-02 1.84E-02 1.99E-02 2.76E-02
3.35E-02
ene: 5.72E-02 6.69E-02 7.30E-02 9.15E-02 1.54E-01 1.69E-01 1.91E-01
2.15E-01
ene: 2.53E-01 2.99E-01 3.28E-01 3.57E-01 3.69E-01 4.04E-01 4.11E-01
4.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13116
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.2517E-01 -2.0717E-01 -1.5260E-01 -1.3816E-01 -9.9983E-02 -8.4422E-02
-5.5298E-02 -5.0914E-02 -4.3057E-02 -3.3735E-02 -2.8976E-02 -2.1586E-02
-1.8495E-02 -1.5122E-02 -7.8370E-03 -3.7040E-03 -4.0360E-05 2.6738E-03
8.4724E-03 1.1077E-02 1.8447E-02 1.9920E-02 2.7622E-02 3.3475E-02
5.7219E-02 6.6932E-02 7.3044E-02 9.1532E-02 1.5406E-01 1.6903E-01
1.9131E-01 2.1504E-01 2.5253E-01 2.9885E-01 3.2755E-01 3.5710E-01
3.6939E-01 4.0356E-01 4.1138E-01 4.3639E-01

Non-SCF iterations; k pt # 6 k= 0.18750 0.18750 0.06250 band
residuals:
res: 1.54E-04 3.14E-04 2.03E-04 1.64E-03 8.34E-04 7.13E-04 7.87E-04
6.97E-03
res: 1.31E-03 1.40E-02 1.33E-02 2.34E-03 1.03E-02 3.53E-02 4.48E-02
6.66E-03
res: 7.56E-02 2.04E-02 1.31E-02 2.13E-01 3.33E-02 9.63E-02 1.06E-02
7.97E-02
res: 8.25E-02 7.60E-02 9.16E-03 6.21E-02 1.31E-02 6.86E-03 3.06E-03
1.83E-03
res: 3.85E-03 1.39E-03 3.73E-04 2.26E-03 3.49E-03 5.11E-04 7.84E-04
3.61E-04
ene: -3.19E-01 -2.18E-01 -1.59E-01 -1.43E-01 -9.73E-02 -6.95E-02 -6.22E-02
-5.36E-02
ene: -3.42E-02 -3.26E-02 -2.82E-02 -2.37E-02 -1.86E-02 -1.42E-02 -1.07E-02
-4.11E-03
ene: 6.76E-04 3.52E-03 8.10E-03 1.18E-02 1.62E-02 2.02E-02 2.51E-02
3.47E-02
ene: 5.74E-02 6.51E-02 7.17E-02 8.52E-02 1.55E-01 1.88E-01 2.06E-01
2.27E-01
ene: 2.45E-01 3.01E-01 3.36E-01 3.45E-01 3.67E-01 4.02E-01 4.08E-01
4.40E-01
res: 7.50E-10 1.71E-07 1.11E-08 2.37E-07 1.86E-08 3.65E-07 2.39E-07
6.25E-06
res: 3.00E-06 6.14E-06 8.83E-06 8.76E-06 2.71E-06 3.50E-06 2.33E-05
1.83E-05
res: 9.04E-06 3.27E-06 9.81E-07 3.94E-07 1.95E-06 4.97E-07 7.40E-07
3.71E-07
res: 3.06E-06 2.24E-06 3.10E-07 3.90E-07 1.32E-07 2.75E-07 1.56E-07
3.61E-07
res: 1.10E-06 2.95E-06 6.76E-07 4.14E-06 1.49E-05 7.69E-06 3.91E-05
1.25E-04
ene: -3.19E-01 -2.18E-01 -1.59E-01 -1.43E-01 -9.73E-02 -6.95E-02 -6.22E-02
-5.36E-02
ene: -3.42E-02 -3.26E-02 -2.82E-02 -2.37E-02 -1.86E-02 -1.42E-02 -1.07E-02
-4.11E-03
ene: 6.74E-04 3.52E-03 8.09E-03 1.18E-02 1.62E-02 2.02E-02 2.51E-02
3.47E-02
ene: 5.74E-02 6.51E-02 7.17E-02 8.52E-02 1.55E-01 1.88E-01 2.06E-01
2.27E-01
ene: 2.45E-01 3.01E-01 3.36E-01 3.45E-01 3.67E-01 4.02E-01 4.08E-01
4.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13128
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1874E-01 -2.1783E-01 -1.5948E-01 -1.4250E-01 -9.7319E-02 -6.9528E-02
-6.2246E-02 -5.3604E-02 -3.4163E-02 -3.2637E-02 -2.8202E-02 -2.3719E-02
-1.8644E-02 -1.4160E-02 -1.0679E-02 -4.1142E-03 6.7437E-04 3.5232E-03
8.0944E-03 1.1774E-02 1.6175E-02 2.0242E-02 2.5094E-02 3.4660E-02
5.7397E-02 6.5081E-02 7.1672E-02 8.5176E-02 1.5480E-01 1.8802E-01
2.0632E-01 2.2735E-01 2.4546E-01 3.0080E-01 3.3585E-01 3.4523E-01
3.6730E-01 4.0229E-01 4.0849E-01 4.4006E-01

Non-SCF iterations; k pt # 7 k= 0.31250 0.18750 0.06250 band
residuals:
res: 1.84E-04 1.99E-04 3.02E-04 1.00E-03 9.63E-04 1.32E-03 4.76E-03
1.56E-03
res: 1.20E-02 2.98E-03 4.35E-02 1.81E-02 9.57E-02 2.27E-02 4.19E-02
3.19E-02
res: 1.67E-01 4.55E-02 6.56E-02 6.89E-02 1.13E-01 4.80E-01 5.42E-02
3.60E-02
res: 3.11E-02 8.64E-02 2.16E-01 3.40E-03 1.38E-02 2.48E-02 2.40E-02
2.47E-02
res: 2.13E-02 1.68E-02 3.51E-03 2.58E-03 2.92E-03 2.16E-04 4.10E-03
5.57E-04
ene: -3.06E-01 -2.40E-01 -1.60E-01 -1.43E-01 -9.75E-02 -7.44E-02 -5.32E-02
-5.10E-02
ene: -3.27E-02 -3.13E-02 -2.56E-02 -2.23E-02 -2.05E-02 -1.78E-02 -6.85E-03
-5.40E-03
ene: -3.66E-04 2.99E-03 7.35E-03 1.17E-02 1.32E-02 2.01E-02 2.34E-02
3.47E-02
ene: 4.44E-02 5.75E-02 8.00E-02 1.14E-01 1.37E-01 2.15E-01 2.19E-01
2.46E-01
ene: 2.55E-01 2.85E-01 3.19E-01 3.43E-01 3.86E-01 3.90E-01 4.12E-01
4.16E-01
res: 1.59E-09 9.22E-08 4.05E-08 5.64E-08 6.77E-08 1.20E-06 4.57E-06
5.77E-06
res: 4.05E-06 1.43E-05 1.02E-05 4.16E-05 1.04E-04 4.55E-06 9.75E-06
3.43E-05
res: 1.65E-05 1.26E-05 5.04E-06 3.11E-07 6.05E-07 1.71E-05 6.03E-07
3.47E-07
res: 9.30E-07 4.37E-06 3.04E-05 2.97E-07 3.04E-07 1.23E-06 2.45E-07
8.42E-06
res: 2.54E-06 1.57E-05 7.89E-06 1.28E-06 4.55E-05 2.98E-05 3.59E-06
1.99E-05
ene: -3.06E-01 -2.40E-01 -1.60E-01 -1.43E-01 -9.75E-02 -7.44E-02 -5.32E-02
-5.10E-02
ene: -3.27E-02 -3.13E-02 -2.56E-02 -2.23E-02 -2.05E-02 -1.78E-02 -6.85E-03
-5.41E-03
ene: -3.69E-04 2.99E-03 7.34E-03 1.17E-02 1.32E-02 2.01E-02 2.34E-02
3.47E-02
ene: 4.44E-02 5.75E-02 8.00E-02 1.14E-01 1.37E-01 2.15E-01 2.19E-01
2.46E-01
ene: 2.55E-01 2.85E-01 3.19E-01 3.43E-01 3.86E-01 3.90E-01 4.12E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13140
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0612E-01 -2.3971E-01 -1.6039E-01 -1.4329E-01 -9.7451E-02 -7.4382E-02
-5.3203E-02 -5.1013E-02 -3.2653E-02 -3.1315E-02 -2.5603E-02 -2.2347E-02
-2.0467E-02 -1.7788E-02 -6.8485E-03 -5.4057E-03 -3.6870E-04 2.9852E-03
7.3435E-03 1.1692E-02 1.3198E-02 2.0057E-02 2.3408E-02 3.4716E-02
4.4390E-02 5.7535E-02 7.9972E-02 1.1400E-01 1.3651E-01 2.1494E-01
2.1925E-01 2.4580E-01 2.5474E-01 2.8518E-01 3.1936E-01 3.4347E-01
3.8594E-01 3.9006E-01 4.1206E-01 4.1601E-01

Non-SCF iterations; k pt # 8 k= 0.43750 0.18750 0.06250 band
residuals:
res: 9.62E-04 1.79E-03 6.43E-03 1.67E-02 2.42E-02 2.19E-02 6.20E-03
3.15E-01
res: 3.73E-01 2.09E-02 2.05E-01 5.13E-01 6.62E-02 7.32E-01 7.82E-01
5.71E-01
res: 5.36E-01 1.77E+00 3.68E-01 8.25E-01 2.85E+00 9.75E-01 7.13E-01
2.86E-01
res: 8.92E-01 5.10E-01 9.40E-01 1.12E+00 1.03E+00 1.76E-01 1.51E-01
7.52E-02
res: 3.66E-01 1.85E-01 1.28E-01 1.07E-01 1.08E-01 4.98E-02 1.81E-03
3.74E-02
ene: -2.88E-01 -2.65E-01 -1.55E-01 -1.47E-01 -9.38E-02 -8.51E-02 -4.45E-02
-4.39E-02
ene: -3.80E-02 -3.42E-02 -2.57E-02 -2.32E-02 -1.74E-02 -1.52E-02 -7.02E-03
-5.51E-03
ene: -8.30E-04 4.50E-04 7.04E-03 8.61E-03 1.43E-02 1.63E-02 2.61E-02
2.99E-02
ene: 4.39E-02 4.91E-02 9.66E-02 1.16E-01 1.57E-01 2.02E-01 2.30E-01
2.44E-01
ene: 2.69E-01 2.85E-01 3.23E-01 3.47E-01 3.64E-01 3.84E-01 4.23E-01
4.27E-01
res: 6.82E-07 8.93E-07 1.09E-05 5.31E-06 3.88E-06 8.32E-06 1.32E-04
2.88E-04
res: 3.37E-05 8.98E-05 7.09E-05 7.84E-04 1.02E-04 1.15E-03 2.12E-04
4.51E-04
res: 1.12E-04 4.64E-04 7.08E-05 2.94E-04 1.54E-04 1.90E-05 2.20E-06
6.88E-07
res: 9.08E-06 1.24E-04 1.05E-04 6.01E-05 7.68E-06 1.05E-06 8.09E-07
6.63E-06
res: 2.73E-05 1.29E-05 1.30E-05 9.24E-05 2.08E-06 1.43E-04 6.34E-03
3.52E-02
ene: -2.88E-01 -2.65E-01 -1.55E-01 -1.47E-01 -9.38E-02 -8.51E-02 -4.45E-02
-4.39E-02
ene: -3.80E-02 -3.42E-02 -2.57E-02 -2.32E-02 -1.74E-02 -1.52E-02 -7.02E-03
-5.52E-03
ene: -8.33E-04 4.46E-04 7.03E-03 8.60E-03 1.43E-02 1.62E-02 2.61E-02
2.99E-02
ene: 4.39E-02 4.91E-02 9.66E-02 1.16E-01 1.57E-01 2.02E-01 2.30E-01
2.44E-01
ene: 2.69E-01 2.85E-01 3.23E-01 3.47E-01 3.64E-01 3.84E-01 4.23E-01
4.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13152
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8783E-01 -2.6493E-01 -1.5457E-01 -1.4741E-01 -9.3809E-02 -8.5129E-02
-4.4464E-02 -4.3851E-02 -3.7999E-02 -3.4242E-02 -2.5667E-02 -2.3185E-02
-1.7411E-02 -1.5215E-02 -7.0230E-03 -5.5167E-03 -8.3320E-04 4.4640E-04
7.0322E-03 8.6046E-03 1.4312E-02 1.6248E-02 2.6081E-02 2.9874E-02
4.3917E-02 4.9124E-02 9.6575E-02 1.1566E-01 1.5734E-01 2.0195E-01
2.2982E-01 2.4412E-01 2.6892E-01 2.8499E-01 3.2320E-01 3.4677E-01
3.6409E-01 3.8386E-01 4.2343E-01 4.2663E-01

Non-SCF iterations; k pt # 9 k= 0.06250 0.31250 0.06250 band
residuals:
res: 1.60E-04 2.84E-04 3.86E-04 9.84E-04 2.31E-04 9.95E-04 2.18E-03
9.77E-04
res: 5.53E-04 1.17E-01 3.14E-03 6.10E-02 9.19E-03 3.48E-03 1.96E-01
7.97E-03
res: 1.78E-02 6.64E-02 5.70E-03 1.21E-02 1.11E-01 1.87E-02 8.36E-03
7.78E-03
res: 5.74E-03 4.81E-03 2.02E-02 3.22E-02 2.65E-03 5.71E-02 1.68E-01
1.49E-02
res: 2.24E-02 6.29E-04 1.63E-03 1.87E-03 8.51E-04 2.54E-04 7.38E-04
4.51E-04
ene: -2.94E-01 -1.85E-01 -1.48E-01 -1.32E-01 -1.03E-01 -8.08E-02 -6.75E-02
-6.29E-02
ene: -4.53E-02 -3.67E-02 -2.71E-02 -2.59E-02 -2.13E-02 -1.23E-02 -7.49E-03
-2.00E-03
ene: 1.72E-03 3.35E-03 9.97E-03 1.73E-02 1.97E-02 2.39E-02 2.51E-02
3.40E-02
ene: 4.28E-02 7.19E-02 7.75E-02 9.40E-02 1.25E-01 1.32E-01 1.73E-01
2.03E-01
ene: 2.15E-01 2.43E-01 2.76E-01 3.10E-01 3.22E-01 3.70E-01 4.11E-01
4.83E-01
res: 2.27E-09 6.73E-08 1.39E-08 1.21E-07 4.79E-08 1.33E-07 5.04E-07
1.92E-06
res: 4.50E-08 1.04E-04 4.16E-06 1.39E-05 2.47E-07 4.02E-05 7.03E-05
5.13E-06
res: 2.75E-06 5.73E-05 3.39E-07 8.02E-07 1.03E-06 5.12E-07 1.34E-06
3.26E-07
res: 2.41E-07 8.61E-07 3.25E-07 1.75E-06 1.53E-07 1.88E-06 8.00E-08
4.04E-07
res: 2.94E-07 2.14E-07 3.75E-07 8.20E-07 8.24E-08 2.49E-07 1.55E-05
3.00E-04
ene: -2.94E-01 -1.85E-01 -1.48E-01 -1.32E-01 -1.03E-01 -8.08E-02 -6.75E-02
-6.29E-02
ene: -4.53E-02 -3.67E-02 -2.71E-02 -2.59E-02 -2.13E-02 -1.23E-02 -7.50E-03
-2.00E-03
ene: 1.72E-03 3.35E-03 9.97E-03 1.73E-02 1.97E-02 2.39E-02 2.51E-02
3.40E-02
ene: 4.28E-02 7.19E-02 7.75E-02 9.40E-02 1.25E-01 1.32E-01 1.73E-01
2.03E-01
ene: 2.15E-01 2.43E-01 2.76E-01 3.10E-01 3.22E-01 3.70E-01 4.11E-01
4.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13164
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.9437E-01 -1.8474E-01 -1.4833E-01 -1.3245E-01 -1.0268E-01 -8.0836E-02
-6.7509E-02 -6.2933E-02 -4.5314E-02 -3.6708E-02 -2.7137E-02 -2.5929E-02
-2.1317E-02 -1.2318E-02 -7.4961E-03 -2.0045E-03 1.7229E-03 3.3539E-03
9.9720E-03 1.7291E-02 1.9712E-02 2.3908E-02 2.5082E-02 3.3989E-02
4.2810E-02 7.1882E-02 7.7546E-02 9.3987E-02 1.2499E-01 1.3175E-01
1.7339E-01 2.0348E-01 2.1533E-01 2.4277E-01 2.7617E-01 3.1035E-01
3.2204E-01 3.6996E-01 4.1099E-01 4.8265E-01

Non-SCF iterations; k pt # 10 k= 0.18750 0.31250 0.06250 band
residuals:
res: 9.85E-04 2.70E-01 3.36E-01 2.63E-01 2.75E-01 1.95E+00 2.41E+00
1.81E-01
res: 1.25E+00 7.93E+00 3.23E+00 1.05E+01 7.09E+00 7.61E+00 3.28E-03
1.55E+01
res: 4.56E+00 1.07E+01 1.81E+01 8.81E+00 9.14E+00 9.99E+00 3.77E+00
9.24E+00
res: 9.28E+00 6.65E+00 1.87E+00 1.42E+01 1.94E+01 1.11E+01 5.87E+00
9.79E+00
res: 4.54E+00 3.46E-01 4.03E+00 2.20E+00 5.08E+00 7.91E-03 4.38E-01
1.89E-01
ene: -2.88E-01 -1.95E-01 -1.48E-01 -1.40E-01 -9.54E-02 -7.67E-02 -7.22E-02
-6.76E-02
ene: -3.65E-02 -3.36E-02 -2.68E-02 -2.42E-02 -2.21E-02 -1.33E-02 -1.18E-02
-5.69E-03
ene: 8.65E-04 4.07E-03 1.21E-02 1.55E-02 1.99E-02 2.23E-02 2.36E-02
3.63E-02
ene: 4.71E-02 6.02E-02 7.40E-02 9.22E-02 1.11E-01 1.51E-01 1.70E-01
2.21E-01
ene: 2.32E-01 2.55E-01 2.75E-01 2.91E-01 3.52E-01 4.09E-01 4.19E-01
4.29E-01
res: 2.07E-08 2.51E-04 6.13E-05 9.23E-05 1.18E-04 4.25E-04 9.94E-04
1.44E-05
res: 2.31E-04 4.01E-03 3.71E-03 1.07E-02 4.80E-03 1.34E-01 6.54E-02
1.49E-02
res: 5.15E-03 4.80E-04 8.25E-03 8.52E-04 2.38E-03 1.80E-03 3.92E-03
1.52E-04
res: 2.20E-04 5.11E-03 6.97E-04 1.56E-03 9.75E-04 2.30E-05 7.78E-05
3.49E-06
res: 2.78E-05 2.70E-05 2.33E-07 1.58E-04 7.10E-04 3.38E-05 1.72E-02
1.13E-02
ene: -2.88E-01 -1.95E-01 -1.48E-01 -1.40E-01 -9.54E-02 -7.67E-02 -7.22E-02
-6.76E-02
ene: -3.65E-02 -3.36E-02 -2.68E-02 -2.42E-02 -2.21E-02 -1.33E-02 -1.18E-02
-5.69E-03
ene: 8.64E-04 4.07E-03 1.21E-02 1.55E-02 1.99E-02 2.23E-02 2.36E-02
3.63E-02
ene: 4.71E-02 6.02E-02 7.40E-02 9.22E-02 1.11E-01 1.51E-01 1.70E-01
2.21E-01
ene: 2.32E-01 2.55E-01 2.75E-01 2.91E-01 3.52E-01 4.09E-01 4.19E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13176
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8823E-01 -1.9458E-01 -1.4775E-01 -1.3991E-01 -9.5366E-02 -7.6670E-02
-7.2241E-02 -6.7644E-02 -3.6492E-02 -3.3557E-02 -2.6809E-02 -2.4158E-02
-2.2117E-02 -1.3330E-02 -1.1789E-02 -5.6948E-03 8.6391E-04 4.0725E-03
1.2114E-02 1.5528E-02 1.9862E-02 2.2258E-02 2.3551E-02 3.6344E-02
4.7139E-02 6.0169E-02 7.3997E-02 9.2196E-02 1.1064E-01 1.5098E-01
1.7048E-01 2.2142E-01 2.3248E-01 2.5526E-01 2.7506E-01 2.9074E-01
3.5231E-01 4.0887E-01 4.1862E-01 4.2889E-01

Non-SCF iterations; k pt # 11 k= 0.31250 0.31250 0.06250 band
residuals:
res: 9.89E-04 2.69E-03 1.50E-01 1.22E-01 2.27E-02 5.79E-02 4.45E-02
1.04E-01
res: 1.92E+00 2.41E-01 1.81E+00 9.07E-02 3.04E+00 3.47E-01 8.81E-01
7.32E+00
res: 1.88E+00 2.34E+00 1.50E+00 5.01E+00 1.69E+00 6.78E+00 3.82E+00
2.09E+00
res: 1.41E+00 1.27E+00 1.69E+00 2.14E+00 1.73E+00 1.38E+00 2.87E+00
8.20E+00
res: 9.81E-01 1.50E+00 1.27E+00 1.79E-02 9.87E-02 1.18E-01 2.59E-02
4.37E-03
ene: -2.76E-01 -2.14E-01 -1.47E-01 -1.42E-01 -8.75E-02 -8.16E-02 -7.53E-02
-5.92E-02
ene: -3.66E-02 -2.68E-02 -2.62E-02 -2.43E-02 -2.14E-02 -1.82E-02 -1.10E-02
-7.77E-03
ene: -1.70E-03 -5.46E-04 9.65E-03 1.21E-02 1.94E-02 2.08E-02 2.40E-02
3.34E-02
ene: 4.63E-02 5.46E-02 6.65E-02 9.19E-02 1.26E-01 1.60E-01 1.78E-01
2.13E-01
ene: 2.40E-01 2.67E-01 2.97E-01 3.27E-01 3.63E-01 3.93E-01 4.33E-01
4.35E-01
res: 1.59E-06 9.75E-06 1.07E-04 5.24E-05 9.79E-06 4.94E-05 9.50E-06
9.04E-05
res: 8.37E-04 7.49E-04 3.19E-03 4.69E-04 8.44E-04 3.08E-04 1.80E-03
5.44E-03
res: 1.16E-03 1.39E-03 6.55E-04 6.66E-04 1.49E-04 7.34E-04 1.31E-04
2.36E-05
res: 5.76E-04 4.53E-04 6.75E-04 2.27E-04 2.50E-05 1.24E-05 2.23E-07
2.01E-06
res: 3.46E-07 1.37E-05 2.55E-04 1.06E-05 8.55E-05 1.83E-03 2.11E-03
9.35E-03
ene: -2.76E-01 -2.14E-01 -1.47E-01 -1.42E-01 -8.75E-02 -8.16E-02 -7.53E-02
-5.92E-02
ene: -3.66E-02 -2.68E-02 -2.62E-02 -2.43E-02 -2.14E-02 -1.82E-02 -1.10E-02
-7.77E-03
ene: -1.70E-03 -5.48E-04 9.65E-03 1.21E-02 1.94E-02 2.08E-02 2.40E-02
3.34E-02
ene: 4.62E-02 5.46E-02 6.65E-02 9.19E-02 1.26E-01 1.60E-01 1.78E-01
2.13E-01
ene: 2.40E-01 2.67E-01 2.97E-01 3.27E-01 3.63E-01 3.93E-01 4.33E-01
4.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13188
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7620E-01 -2.1432E-01 -1.4672E-01 -1.4169E-01 -8.7514E-02 -8.1625E-02
-7.5331E-02 -5.9192E-02 -3.6574E-02 -2.6833E-02 -2.6181E-02 -2.4324E-02
-2.1439E-02 -1.8174E-02 -1.0985E-02 -7.7735E-03 -1.7050E-03 -5.4832E-04
9.6517E-03 1.2058E-02 1.9369E-02 2.0798E-02 2.3956E-02 3.3395E-02
4.6248E-02 5.4613E-02 6.6476E-02 9.1934E-02 1.2552E-01 1.6028E-01
1.7802E-01 2.1292E-01 2.3999E-01 2.6672E-01 2.9658E-01 3.2702E-01
3.6336E-01 3.9342E-01 4.3270E-01 4.3478E-01

Non-SCF iterations; k pt # 12 k= 0.43750 0.31250 0.06250 band
residuals:
res: 3.53E-04 3.87E-04 4.96E-02 9.50E-02 3.36E-01 1.47E-02 3.84E-02
1.19E-03
res: 1.38E-01 9.00E-01 4.20E+00 5.51E-01 5.53E+00 4.07E+00 2.64E+00
3.25E+00
res: 4.50E-02 6.86E-01 1.00E-01 4.04E+00 3.79E+00 2.38E-02 4.48E+00
4.50E-01
res: 3.58E-02 2.01E+00 1.73E+00 3.85E+00 4.61E-02 2.81E+00 5.36E+00
1.67E-02
res: 4.03E-03 5.79E-01 2.73E-01 8.94E-01 1.11E-01 4.00E-01 2.36E-04
2.51E-03
ene: -2.59E-01 -2.37E-01 -1.44E-01 -1.42E-01 -8.76E-02 -8.63E-02 -6.31E-02
-5.20E-02
ene: -4.15E-02 -3.62E-02 -2.63E-02 -2.59E-02 -1.69E-02 -1.36E-02 -1.04E-02
-7.90E-03
ene: -7.35E-03 -5.00E-03 5.83E-03 8.13E-03 1.85E-02 1.89E-02 2.67E-02
2.92E-02
ene: 5.00E-02 5.55E-02 6.63E-02 7.71E-02 1.57E-01 1.70E-01 1.83E-01
1.99E-01
ene: 2.37E-01 2.61E-01 3.35E-01 3.60E-01 3.77E-01 3.89E-01 4.05E-01
4.43E-01
res: 1.40E-06 7.14E-07 1.80E-05 2.41E-05 5.24E-05 4.99E-08 1.26E-04
2.68E-06
res: 8.68E-04 4.19E-05 8.10E-03 4.34E-04 4.19E-03 1.87E-03 1.24E-04
3.87E-04
res: 3.24E-04 1.23E-05 6.19E-04 1.61E-04 2.40E-04 1.63E-06 5.34E-05
5.19E-06
res: 9.74E-07 5.24E-04 1.05E-04 3.81E-04 4.17E-07 1.97E-07 2.84E-07
4.70E-07
res: 8.51E-07 3.22E-07 5.73E-05 1.12E-02 1.00E-03 8.07E-05 4.72E-04
3.71E-03
ene: -2.59E-01 -2.37E-01 -1.44E-01 -1.42E-01 -8.76E-02 -8.63E-02 -6.31E-02
-5.20E-02
ene: -4.15E-02 -3.62E-02 -2.63E-02 -2.59E-02 -1.69E-02 -1.36E-02 -1.04E-02
-7.90E-03
ene: -7.35E-03 -5.01E-03 5.83E-03 8.13E-03 1.85E-02 1.89E-02 2.67E-02
2.92E-02
ene: 5.00E-02 5.55E-02 6.63E-02 7.71E-02 1.57E-01 1.70E-01 1.83E-01
1.99E-01
ene: 2.37E-01 2.61E-01 3.35E-01 3.60E-01 3.77E-01 3.89E-01 4.05E-01
4.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13200
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.5889E-01 -2.3747E-01 -1.4416E-01 -1.4210E-01 -8.7594E-02 -8.6269E-02
-6.3095E-02 -5.1970E-02 -4.1472E-02 -3.6213E-02 -2.6288E-02 -2.5876E-02
-1.6882E-02 -1.3645E-02 -1.0399E-02 -7.9032E-03 -7.3536E-03 -5.0064E-03
5.8290E-03 8.1324E-03 1.8457E-02 1.8860E-02 2.6724E-02 2.9179E-02
5.0033E-02 5.5499E-02 6.6306E-02 7.7054E-02 1.5681E-01 1.7001E-01
1.8324E-01 1.9947E-01 2.3694E-01 2.6092E-01 3.3504E-01 3.6022E-01
3.7737E-01 3.8859E-01 4.0500E-01 4.4279E-01

Non-SCF iterations; k pt # 13 k= 0.06250 0.43750 0.06250 band
residuals:
res: 1.06E-01 2.28E-01 3.45E+00 7.76E+00 3.64E+00 8.24E+00 2.45E+00
3.09E+00
res: 1.59E+00 1.85E+00 3.73E+00 5.75E+00 1.51E+00 9.75E-02 2.06E+00
5.49E-01
res: 3.31E+01 3.68E+01 1.41E+01 1.19E+00 1.61E+01 2.33E+00 6.59E-01
2.00E+01
res: 5.70E-01 1.19E-02 6.55E+01 3.31E+00 2.56E+00 5.92E+01 9.09E+01
5.41E-01
res: 1.83E+02 8.47E+01 3.12E+01 6.58E+01 1.95E+00 1.58E+01 4.07E+00
6.68E-01
ene: -2.50E-01 -1.96E-01 -1.56E-01 -1.34E-01 -8.54E-02 -7.99E-02 -7.60E-02
-6.03E-02
ene: -4.86E-02 -4.21E-02 -3.57E-02 -2.92E-02 -2.00E-02 -1.76E-02 -4.57E-03
-1.48E-03
ene: 1.15E-02 1.73E-02 1.82E-02 2.31E-02 2.54E-02 2.72E-02 3.02E-02
3.53E-02
ene: 4.30E-02 5.04E-02 7.53E-02 8.22E-02 8.76E-02 1.04E-01 1.83E-01
2.11E-01
ene: 2.16E-01 2.30E-01 2.49E-01 2.65E-01 2.75E-01 3.09E-01 4.44E-01
4.89E-01
res: 6.29E-05 1.76E-04 2.86E-04 4.46E-04 2.58E-04 7.40E-06 9.90E-05
2.37E-04
res: 1.68E-02 1.98E-01 3.91E-03 7.56E-01 6.30E-01 9.52E-01 1.08E+00
2.55E-02
res: 3.09E-01 2.47E-02 2.40E-01 4.49E-01 5.18E-01 1.20E-01 4.43E-02
6.81E-01
res: 5.15E-01 4.88E-04 5.39E-04 1.19E-03 2.40E-03 1.09E-02 2.89E-05
1.74E-05
res: 4.21E-06 6.30E-05 4.97E-04 2.07E-05 4.56E-04 8.70E-05 2.15E-01
1.45E-01
ene: -2.50E-01 -1.96E-01 -1.56E-01 -1.34E-01 -8.54E-02 -7.99E-02 -7.60E-02
-6.03E-02
ene: -4.86E-02 -4.21E-02 -3.57E-02 -2.92E-02 -2.00E-02 -1.76E-02 -4.58E-03
-1.48E-03
ene: 1.15E-02 1.73E-02 1.82E-02 2.31E-02 2.54E-02 2.71E-02 3.02E-02
3.53E-02
ene: 4.29E-02 5.04E-02 7.53E-02 8.22E-02 8.76E-02 1.04E-01 1.83E-01
2.11E-01
ene: 2.16E-01 2.30E-01 2.49E-01 2.65E-01 2.75E-01 3.09E-01 4.44E-01
4.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13212
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.5018E-01 -1.9633E-01 -1.5610E-01 -1.3406E-01 -8.5359E-02 -7.9905E-02
-7.6040E-02 -6.0279E-02 -4.8627E-02 -4.2067E-02 -3.5704E-02 -2.9244E-02
-1.9970E-02 -1.7596E-02 -4.5839E-03 -1.4770E-03 1.1452E-02 1.7322E-02
1.8210E-02 2.3057E-02 2.5414E-02 2.7142E-02 3.0242E-02 3.5254E-02
4.2944E-02 5.0380E-02 7.5336E-02 8.2219E-02 8.7646E-02 1.0406E-01
1.8251E-01 2.1080E-01 2.1633E-01 2.2986E-01 2.4933E-01 2.6484E-01
2.7468E-01 3.0873E-01 4.4407E-01 4.8941E-01

Non-SCF iterations; k pt # 14 k= 0.18750 0.43750 0.06250 band
residuals:
res: 2.41E-04 3.21E-04 4.87E-04 3.92E-03 9.50E-04 3.08E-03 1.90E-03
1.41E-02
res: 1.28E-02 4.87E-03 7.29E-03 8.84E-03 8.77E-02 1.59E-01 5.80E-02
4.60E-01
res: 2.19E-02 4.89E-02 8.83E-02 4.87E-03 2.20E-01 1.66E-01 7.19E-02
4.80E-02
res: 2.23E-01 4.34E-02 1.56E-01 4.60E-02 2.06E-02 9.73E-02 1.61E-01
1.98E-02
res: 8.22E-03 1.48E-02 3.21E-02 1.93E-02 6.14E-03 5.07E-03 3.05E-04
5.72E-04
ene: -2.45E-01 -1.92E-01 -1.65E-01 -1.40E-01 -8.68E-02 -7.83E-02 -7.25E-02
-6.64E-02
ene: -4.27E-02 -3.56E-02 -3.38E-02 -2.96E-02 -2.13E-02 -1.84E-02 -1.15E-02
-8.52E-03
ene: 8.00E-03 1.14E-02 1.77E-02 2.33E-02 2.67E-02 2.90E-02 3.02E-02
3.60E-02
ene: 3.96E-02 5.17E-02 5.91E-02 7.39E-02 1.07E-01 1.25E-01 1.67E-01
1.94E-01
ene: 2.19E-01 2.29E-01 2.60E-01 3.01E-01 3.03E-01 3.53E-01 4.47E-01
4.61E-01
res: 3.15E-07 6.26E-07 6.23E-08 2.05E-07 4.34E-08 8.19E-07 6.75E-07
1.28E-05
res: 1.99E-05 8.44E-06 2.38E-05 6.65E-06 2.66E-05 2.22E-05 6.47E-05
2.88E-04
res: 3.49E-06 1.10E-05 5.57E-05 2.01E-06 3.76E-06 2.79E-06 3.46E-06
1.19E-05
res: 4.98E-06 2.10E-05 3.51E-05 4.23E-06 2.51E-07 3.85E-06 3.28E-06
2.99E-07
res: 7.84E-08 9.39E-08 9.48E-08 1.27E-05 1.85E-05 2.46E-05 6.73E-05
6.51E-04
ene: -2.45E-01 -1.92E-01 -1.65E-01 -1.40E-01 -8.68E-02 -7.83E-02 -7.25E-02
-6.64E-02
ene: -4.27E-02 -3.56E-02 -3.38E-02 -2.96E-02 -2.13E-02 -1.84E-02 -1.15E-02
-8.52E-03
ene: 8.00E-03 1.14E-02 1.77E-02 2.33E-02 2.67E-02 2.90E-02 3.02E-02
3.60E-02
ene: 3.96E-02 5.17E-02 5.91E-02 7.39E-02 1.07E-01 1.25E-01 1.67E-01
1.94E-01
ene: 2.19E-01 2.29E-01 2.60E-01 3.01E-01 3.03E-01 3.53E-01 4.47E-01
4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13224
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.4454E-01 -1.9175E-01 -1.6452E-01 -1.3985E-01 -8.6800E-02 -7.8343E-02
-7.2454E-02 -6.6417E-02 -4.2700E-02 -3.5606E-02 -3.3770E-02 -2.9616E-02
-2.1270E-02 -1.8411E-02 -1.1507E-02 -8.5236E-03 7.9984E-03 1.1422E-02
1.7660E-02 2.3333E-02 2.6734E-02 2.8966E-02 3.0249E-02 3.6017E-02
3.9623E-02 5.1696E-02 5.9105E-02 7.3854E-02 1.0709E-01 1.2508E-01
1.6708E-01 1.9430E-01 2.1948E-01 2.2944E-01 2.6012E-01 3.0102E-01
3.0270E-01 3.5269E-01 4.4702E-01 4.6085E-01

Non-SCF iterations; k pt # 15 k= 0.31250 0.43750 0.06250 band
residuals:
res: 2.06E-03 1.31E-03 3.94E-04 4.03E-02 2.75E-02 6.71E-02 6.31E-04
5.99E-04
res: 3.50E-03 9.76E-02 5.64E-01 1.97E-02 1.60E+00 2.30E+00 1.61E+00
8.48E-01
res: 1.11E+00 2.34E-01 8.92E-01 9.26E-01 1.34E+00 7.65E-02 7.96E-01
2.25E-01
res: 1.86E-01 5.25E-02 1.29E-01 1.04E+00 1.16E+00 2.09E+00 1.49E+00
1.33E-01
res: 7.06E-02 1.17E-01 5.74E-01 4.10E-02 5.13E-03 5.97E-04 5.86E-03
2.36E-03
ene: -2.34E-01 -1.83E-01 -1.80E-01 -1.49E-01 -8.74E-02 -7.88E-02 -6.99E-02
-6.86E-02
ene: -3.65E-02 -3.20E-02 -3.07E-02 -2.57E-02 -2.19E-02 -1.91E-02 -1.63E-02
-1.32E-02
ene: 8.31E-04 4.40E-03 1.47E-02 2.36E-02 2.57E-02 2.67E-02 2.89E-02
3.26E-02
ene: 3.98E-02 5.20E-02 5.43E-02 6.27E-02 1.30E-01 1.38E-01 1.53E-01
1.77E-01
ene: 2.24E-01 2.54E-01 2.94E-01 3.41E-01 3.49E-01 4.00E-01 4.06E-01
4.41E-01
res: 7.90E-06 1.36E-06 4.56E-08 9.12E-06 1.10E-05 3.89E-05 1.92E-07
1.97E-06
res: 1.06E-05 8.39E-04 5.59E-05 3.73E-04 8.67E-04 1.32E-03 9.03E-04
2.37E-04
res: 6.44E-04 1.02E-04 2.92E-04 3.97E-06 2.58E-04 2.36E-04 1.56E-05
1.97E-05
res: 2.03E-05 1.38E-06 9.84E-05 6.79E-05 8.39E-05 1.07E-04 1.23E-04
5.49E-07
res: 4.22E-07 1.85E-06 2.81E-05 6.54E-05 7.03E-05 4.65E-06 5.67E-04
1.59E-02
ene: -2.34E-01 -1.83E-01 -1.80E-01 -1.49E-01 -8.74E-02 -7.88E-02 -6.99E-02
-6.86E-02
ene: -3.65E-02 -3.20E-02 -3.07E-02 -2.57E-02 -2.19E-02 -1.91E-02 -1.63E-02
-1.32E-02
ene: 8.29E-04 4.40E-03 1.47E-02 2.36E-02 2.57E-02 2.67E-02 2.89E-02
3.26E-02
ene: 3.98E-02 5.20E-02 5.43E-02 6.27E-02 1.30E-01 1.38E-01 1.53E-01
1.77E-01
ene: 2.24E-01 2.54E-01 2.94E-01 3.41E-01 3.49E-01 4.00E-01 4.06E-01
4.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13236
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.3361E-01 -1.8317E-01 -1.8042E-01 -1.4854E-01 -8.7412E-02 -7.8830E-02
-6.9939E-02 -6.8574E-02 -3.6546E-02 -3.2012E-02 -3.0666E-02 -2.5691E-02
-2.1930E-02 -1.9080E-02 -1.6255E-02 -1.3161E-02 8.2903E-04 4.4025E-03
1.4659E-02 2.3649E-02 2.5728E-02 2.6719E-02 2.8879E-02 3.2638E-02
3.9843E-02 5.1995E-02 5.4261E-02 6.2651E-02 1.2980E-01 1.3766E-01
1.5335E-01 1.7703E-01 2.2398E-01 2.5376E-01 2.9438E-01 3.4056E-01
3.4935E-01 3.9986E-01 4.0599E-01 4.4132E-01

Non-SCF iterations; k pt # 16 k= 0.43750 0.43750 0.06250 band
residuals:
res: 2.33E-03 7.59E-03 3.81E-03 2.68E-03 2.56E-02 9.54E-03 4.55E-02
1.34E-01
res: 1.11E-02 3.65E-02 4.14E-01 1.72E+00 3.66E+00 3.83E+00 3.18E-01
9.09E-01
res: 9.56E-01 1.06E+00 1.60E+00 2.50E+00 5.82E-01 6.58E-01 8.58E-01
9.09E-01
res: 1.29E+00 1.22E+00 3.06E-01 6.00E-01 2.33E+00 6.89E-01 9.85E-01
1.25E+00
res: 2.18E-01 4.66E-01 4.58E-01 2.08E-01 1.48E-02 1.14E-03 5.44E-04
2.02E-04
ene: -2.18E-01 -2.00E-01 -1.72E-01 -1.60E-01 -8.56E-02 -8.22E-02 -6.98E-02
-6.78E-02
ene: -3.46E-02 -3.00E-02 -2.72E-02 -2.51E-02 -2.15E-02 -1.62E-02 -1.53E-02
-1.25E-02
ene: -3.33E-03 2.81E-03 5.03E-03 1.36E-02 2.46E-02 2.53E-02 3.03E-02
3.18E-02
ene: 4.37E-02 4.85E-02 5.52E-02 5.68E-02 1.40E-01 1.41E-01 1.50E-01
1.62E-01
ene: 2.54E-01 2.96E-01 3.01E-01 3.47E-01 3.79E-01 4.05E-01 4.22E-01
4.30E-01
res: 7.31E-06 7.25E-06 7.91E-06 2.76E-06 3.23E-05 1.11E-05 5.59E-05
6.02E-05
res: 8.52E-05 1.84E-04 5.08E-03 8.97E-04 3.01E-04 3.33E-04 1.27E-03
1.09E-04
res: 5.44E-04 6.00E-05 1.30E-03 2.83E-03 1.39E-06 8.89E-07 1.35E-05
1.32E-05
res: 6.33E-05 4.15E-05 2.53E-05 7.03E-05 1.87E-04 7.95E-05 7.95E-05
1.71E-05
res: 1.83E-05 3.05E-05 2.66E-04 2.13E-06 2.58E-03 6.58E-03 2.60E-03
3.22E-02
ene: -2.18E-01 -2.00E-01 -1.72E-01 -1.60E-01 -8.56E-02 -8.22E-02 -6.98E-02
-6.78E-02
ene: -3.46E-02 -3.00E-02 -2.72E-02 -2.51E-02 -2.15E-02 -1.62E-02 -1.53E-02
-1.25E-02
ene: -3.33E-03 2.81E-03 5.02E-03 1.36E-02 2.46E-02 2.53E-02 3.03E-02
3.18E-02
ene: 4.37E-02 4.85E-02 5.52E-02 5.68E-02 1.40E-01 1.41E-01 1.50E-01
1.62E-01
ene: 2.54E-01 2.96E-01 3.01E-01 3.47E-01 3.79E-01 4.05E-01 4.22E-01
4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13248
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.1817E-01 -1.9962E-01 -1.7183E-01 -1.5959E-01 -8.5554E-02 -8.2221E-02
-6.9827E-02 -6.7847E-02 -3.4566E-02 -3.0030E-02 -2.7210E-02 -2.5054E-02
-2.1525E-02 -1.6249E-02 -1.5275E-02 -1.2471E-02 -3.3293E-03 2.8091E-03
5.0241E-03 1.3575E-02 2.4600E-02 2.5310E-02 3.0302E-02 3.1793E-02
4.3747E-02 4.8498E-02 5.5187E-02 5.6806E-02 1.4040E-01 1.4148E-01
1.4959E-01 1.6171E-01 2.5380E-01 2.9575E-01 3.0116E-01 3.4695E-01
3.7917E-01 4.0494E-01 4.2246E-01 4.2975E-01

Non-SCF iterations; k pt # 17 k= 0.06250 0.06250 0.18750 band
residuals:
res: 2.22E-04 1.13E-03 4.28E-01 2.18E-02 6.61E-02 3.78E-01 5.03E-01
3.29E+00
res: 2.81E+00 1.11E+00 9.45E-01 1.50E+01 4.79E+00 1.05E+01 2.09E+00
8.64E+00
res: 1.05E+01 2.89E-01 2.18E+01 1.12E+01 9.37E+00 8.93E+00 8.92E-01
1.59E-01
res: 2.67E+00 3.81E+00 1.03E+01 1.21E+00 3.21E+00 5.47E-01 3.06E+00
1.27E+00
res: 8.36E-02 4.85E+00 2.08E-01 1.10E-01 2.14E-04 1.09E-02 7.65E-03
2.59E-01
ene: -3.35E-01 -2.38E-01 -1.61E-01 -1.37E-01 -1.10E-01 -7.36E-02 -5.08E-02
-3.85E-02
ene: -3.67E-02 -3.58E-02 -3.14E-02 -2.75E-02 -2.03E-02 -1.57E-02 -8.90E-03
-6.04E-03
ene: 2.24E-04 8.43E-03 1.06E-02 1.23E-02 1.92E-02 2.24E-02 2.94E-02
3.00E-02
ene: 5.68E-02 6.66E-02 7.73E-02 1.08E-01 1.58E-01 2.04E-01 2.23E-01
2.76E-01
ene: 3.01E-01 3.12E-01 3.35E-01 3.38E-01 3.86E-01 4.01E-01 4.17E-01
4.24E-01
res: 2.18E-07 8.46E-07 9.44E-05 6.82E-05 2.43E-05 7.66E-05 8.19E-04
6.55E-03
res: 6.17E-03 2.05E-04 9.22E-03 1.79E-03 1.34E-03 9.00E-03 5.87E-04
5.91E-04
res: 1.02E-03 5.68E-05 5.98E-03 3.94E-03 1.38E-03 1.78E-04 7.37E-04
2.35E-04
res: 1.55E-04 2.85E-03 6.69E-05 1.77E-05 4.00E-05 3.82E-06 4.18E-07
1.25E-04
res: 1.74E-05 4.50E-04 6.30E-04 9.54E-06 1.24E-01 6.28E-03 1.72E-02
1.47E-01
ene: -3.35E-01 -2.38E-01 -1.61E-01 -1.37E-01 -1.10E-01 -7.36E-02 -5.08E-02
-3.85E-02
ene: -3.67E-02 -3.58E-02 -3.14E-02 -2.75E-02 -2.03E-02 -1.57E-02 -8.91E-03
-6.04E-03
ene: 2.21E-04 8.42E-03 1.06E-02 1.23E-02 1.92E-02 2.24E-02 2.94E-02
3.00E-02
ene: 5.68E-02 6.66E-02 7.73E-02 1.08E-01 1.58E-01 2.04E-01 2.23E-01
2.76E-01
ene: 3.01E-01 3.12E-01 3.35E-01 3.38E-01 3.86E-01 4.01E-01 4.17E-01
4.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13260
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.3530E-01 -2.3799E-01 -1.6065E-01 -1.3681E-01 -1.0963E-01 -7.3618E-02
-5.0769E-02 -3.8492E-02 -3.6717E-02 -3.5757E-02 -3.1365E-02 -2.7522E-02
-2.0303E-02 -1.5652E-02 -8.9065E-03 -6.0427E-03 2.2109E-04 8.4237E-03
1.0553E-02 1.2325E-02 1.9233E-02 2.2433E-02 2.9410E-02 2.9969E-02
5.6808E-02 6.6642E-02 7.7311E-02 1.0773E-01 1.5802E-01 2.0432E-01
2.2254E-01 2.7604E-01 3.0139E-01 3.1175E-01 3.3508E-01 3.3769E-01
3.8554E-01 4.0079E-01 4.1734E-01 4.2445E-01

Non-SCF iterations; k pt # 18 k= 0.18750 0.06250 0.18750 band
residuals:
res: 1.35E-04 1.63E-04 1.36E-04 7.24E-04 1.00E-03 3.49E-04 2.32E-03
4.56E-03
res: 6.90E-03 1.36E-02 9.08E-03 9.27E-03 7.30E-03 1.61E-02 1.99E-02
1.26E-02
res: 4.24E-02 1.65E-02 7.47E-03 4.96E-02 2.19E-03 2.92E-02 2.63E-02
4.95E-03
res: 1.23E-02 8.65E-03 6.04E-03 4.54E-03 2.00E-02 1.53E-03 9.06E-03
6.37E-04
res: 2.74E-03 1.38E-03 4.21E-04 2.91E-03 4.26E-04 1.83E-04 2.66E-04
2.34E-04
ene: -3.29E-01 -2.40E-01 -1.85E-01 -1.41E-01 -9.84E-02 -6.67E-02 -5.81E-02
-3.85E-02
ene: -3.47E-02 -3.11E-02 -2.94E-02 -2.34E-02 -2.18E-02 -1.67E-02 -7.25E-03
-5.03E-03
ene: -3.21E-04 8.60E-03 9.74E-03 1.24E-02 1.79E-02 2.22E-02 2.82E-02
3.17E-02
ene: 4.73E-02 7.30E-02 8.32E-02 1.17E-01 1.60E-01 2.21E-01 2.37E-01
2.67E-01
ene: 2.97E-01 3.08E-01 3.30E-01 3.34E-01 3.67E-01 3.90E-01 4.03E-01
4.25E-01
res: 1.51E-09 2.84E-08 3.10E-09 3.13E-08 5.01E-08 9.48E-08 1.48E-06
4.68E-06
res: 8.68E-06 1.38E-05 1.28E-06 1.55E-06 1.59E-06 3.48E-06 1.81E-06
2.75E-07
res: 4.05E-07 1.20E-06 2.76E-07 6.04E-07 4.89E-07 2.54E-06 1.00E-07
2.40E-07
res: 1.10E-06 1.99E-07 1.90E-07 7.99E-08 2.84E-07 1.06E-07 2.64E-07
9.72E-07
res: 1.98E-06 4.28E-06 4.95E-07 4.35E-06 1.84E-06 3.45E-06 2.40E-06
1.72E-05
ene: -3.29E-01 -2.40E-01 -1.85E-01 -1.41E-01 -9.84E-02 -6.67E-02 -5.81E-02
-3.85E-02
ene: -3.48E-02 -3.11E-02 -2.95E-02 -2.34E-02 -2.18E-02 -1.67E-02 -7.25E-03
-5.03E-03
ene: -3.23E-04 8.60E-03 9.74E-03 1.24E-02 1.79E-02 2.22E-02 2.82E-02
3.17E-02
ene: 4.73E-02 7.30E-02 8.32E-02 1.17E-01 1.60E-01 2.21E-01 2.37E-01
2.67E-01
ene: 2.97E-01 3.08E-01 3.30E-01 3.34E-01 3.67E-01 3.90E-01 4.03E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13272
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.2882E-01 -2.3970E-01 -1.8465E-01 -1.4053E-01 -9.8365E-02 -6.6701E-02
-5.8073E-02 -3.8459E-02 -3.4751E-02 -3.1068E-02 -2.9450E-02 -2.3400E-02
-2.1833E-02 -1.6654E-02 -7.2523E-03 -5.0301E-03 -3.2317E-04 8.6017E-03
9.7386E-03 1.2442E-02 1.7926E-02 2.2196E-02 2.8229E-02 3.1652E-02
4.7281E-02 7.2984E-02 8.3158E-02 1.1743E-01 1.6028E-01 2.2120E-01
2.3675E-01 2.6684E-01 2.9725E-01 3.0843E-01 3.2966E-01 3.3366E-01
3.6720E-01 3.9046E-01 4.0250E-01 4.2490E-01

Non-SCF iterations; k pt # 19 k= 0.31250 0.06250 0.18750 band
residuals:
res: 1.67E-04 3.55E-04 1.85E-04 6.29E-04 1.39E-03 9.94E-04 1.24E-02
4.42E-02
res: 2.23E-02 2.69E-02 8.16E-02 1.15E-01 3.71E-01 1.14E-01 3.55E-01
2.62E-01
res: 8.99E-02 1.95E-01 3.85E-01 1.11E+00 5.13E-02 1.10E-01 2.46E-01
1.17E-01
res: 1.35E-02 3.60E-02 2.34E-01 5.18E-02 8.93E-03 2.09E-02 2.39E-02
4.09E-03
res: 9.25E-03 7.19E-03 1.08E-02 1.93E-02 5.16E-03 6.53E-03 1.34E-03
3.67E-03
ene: -3.16E-01 -2.52E-01 -1.94E-01 -1.54E-01 -9.43E-02 -6.98E-02 -4.91E-02
-3.72E-02
ene: -3.37E-02 -2.84E-02 -2.73E-02 -2.46E-02 -2.12E-02 -1.09E-02 -7.73E-03
-3.59E-03
ene: 1.02E-03 6.81E-03 8.82E-03 1.36E-02 1.60E-02 2.31E-02 2.62E-02
3.31E-02
ene: 4.09E-02 6.05E-02 1.08E-01 1.35E-01 1.84E-01 2.09E-01 2.60E-01
2.65E-01
ene: 2.97E-01 3.03E-01 3.15E-01 3.22E-01 3.49E-01 3.74E-01 3.91E-01
4.12E-01
res: 6.87E-09 7.61E-08 2.03E-08 7.02E-08 2.92E-07 3.11E-06 1.48E-05
2.23E-05
res: 4.50E-05 2.90E-05 1.88E-04 2.14E-04 1.02E-04 8.48E-05 1.35E-04
3.10E-05
res: 7.10E-06 7.53E-05 2.10E-05 1.33E-04 1.01E-05 7.43E-05 1.57E-05
3.41E-07
res: 2.83E-06 1.65E-06 9.89E-06 7.09E-07 4.01E-07 1.38E-07 4.42E-06
1.84E-05
res: 3.73E-05 1.44E-06 2.21E-05 2.99E-06 4.00E-06 1.86E-05 1.07E-05
3.39E-04
ene: -3.16E-01 -2.52E-01 -1.94E-01 -1.54E-01 -9.43E-02 -6.98E-02 -4.91E-02
-3.72E-02
ene: -3.37E-02 -2.85E-02 -2.73E-02 -2.46E-02 -2.12E-02 -1.10E-02 -7.74E-03
-3.59E-03
ene: 1.02E-03 6.81E-03 8.82E-03 1.36E-02 1.60E-02 2.31E-02 2.62E-02
3.31E-02
ene: 4.09E-02 6.05E-02 1.08E-01 1.35E-01 1.84E-01 2.09E-01 2.60E-01
2.65E-01
ene: 2.97E-01 3.03E-01 3.15E-01 3.22E-01 3.49E-01 3.74E-01 3.91E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13284
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1610E-01 -2.5238E-01 -1.9431E-01 -1.5369E-01 -9.4340E-02 -6.9814E-02
-4.9120E-02 -3.7183E-02 -3.3743E-02 -2.8450E-02 -2.7298E-02 -2.4589E-02
-2.1190E-02 -1.0951E-02 -7.7364E-03 -3.5910E-03 1.0190E-03 6.8101E-03
8.8194E-03 1.3647E-02 1.5953E-02 2.3053E-02 2.6228E-02 3.3088E-02
4.0932E-02 6.0508E-02 1.0846E-01 1.3525E-01 1.8369E-01 2.0891E-01
2.6005E-01 2.6472E-01 2.9652E-01 3.0349E-01 3.1525E-01 3.2199E-01
3.4943E-01 3.7384E-01 3.9140E-01 4.1205E-01

Non-SCF iterations; k pt # 20 k= 0.43750 0.06250 0.18750 band
residuals:
res: 2.56E-03 1.65E-03 3.03E-03 6.38E-03 1.87E-02 5.53E-02 2.78E-01
1.99E+00
res: 3.04E+00 2.53E+00 3.35E-02 4.84E-01 7.30E+00 2.36E+00 3.32E+00
9.67E-01
res: 6.48E+00 1.17E-01 3.21E+00 2.08E+00 3.88E+00 5.83E+00 3.20E+00
3.27E+00
res: 1.46E+00 4.81E-01 3.07E-01 1.17E-01 8.41E-01 1.49E+00 9.44E-02
1.12E+00
res: 2.79E+00 6.87E-01 1.19E-01 1.20E-01 1.55E-01 3.96E-01 4.38E-03
3.60E-01
ene: -2.98E-01 -2.75E-01 -1.86E-01 -1.71E-01 -8.84E-02 -7.98E-02 -3.85E-02
-3.38E-02
ene: -3.29E-02 -3.17E-02 -2.78E-02 -2.58E-02 -1.65E-02 -1.12E-02 -5.65E-03
-3.56E-03
ene: 4.81E-03 6.49E-03 7.82E-03 1.07E-02 1.92E-02 2.37E-02 2.50E-02
2.99E-02
ene: 4.05E-02 4.68E-02 1.49E-01 1.58E-01 1.84E-01 1.90E-01 2.61E-01
2.69E-01
ene: 2.94E-01 2.97E-01 3.12E-01 3.16E-01 3.47E-01 3.60E-01 3.90E-01
4.16E-01
res: 1.30E-07 3.43E-07 1.07E-06 2.00E-05 3.22E-06 7.39E-05 1.69E-03
4.08E-03
res: 7.52E-03 1.02E-03 3.31E-05 1.49E-03 2.07E-03 1.15E-03 1.27E-03
1.91E-04
res: 3.94E-03 1.33E-04 2.55E-04 1.56E-03 3.32E-04 6.21E-04 1.51E-04
3.82E-05
res: 2.96E-03 5.91E-04 3.21E-07 6.04E-06 1.83E-05 8.84E-06 1.02E-04
4.84E-05
res: 3.57E-04 1.35E-05 4.87E-04 1.34E-04 4.10E-04 8.94E-03 1.20E-03
2.75E-01
ene: -2.98E-01 -2.75E-01 -1.86E-01 -1.71E-01 -8.84E-02 -7.98E-02 -3.85E-02
-3.38E-02
ene: -3.29E-02 -3.18E-02 -2.78E-02 -2.58E-02 -1.65E-02 -1.12E-02 -5.65E-03
-3.56E-03
ene: 4.81E-03 6.49E-03 7.81E-03 1.07E-02 1.92E-02 2.37E-02 2.50E-02
2.98E-02
ene: 4.05E-02 4.68E-02 1.49E-01 1.58E-01 1.84E-01 1.90E-01 2.61E-01
2.69E-01
ene: 2.94E-01 2.97E-01 3.12E-01 3.16E-01 3.47E-01 3.60E-01 3.90E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13296
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.9775E-01 -2.7515E-01 -1.8640E-01 -1.7088E-01 -8.8391E-02 -7.9751E-02
-3.8483E-02 -3.3782E-02 -3.2903E-02 -3.1751E-02 -2.7761E-02 -2.5797E-02
-1.6465E-02 -1.1196E-02 -5.6488E-03 -3.5628E-03 4.8075E-03 6.4857E-03
7.8126E-03 1.0733E-02 1.9228E-02 2.3658E-02 2.5037E-02 2.9849E-02
4.0456E-02 4.6843E-02 1.4905E-01 1.5795E-01 1.8355E-01 1.8958E-01
2.6098E-01 2.6942E-01 2.9388E-01 2.9710E-01 3.1192E-01 3.1588E-01
3.4666E-01 3.5988E-01 3.9020E-01 4.1593E-01

Non-SCF iterations; k pt # 21 k= 0.06250 0.18750 0.18750 band
residuals:
res: 6.47E-03 1.71E-02 5.07E-01 5.61E+00 9.79E+00 3.82E+00 1.20E+00
2.08E+00
res: 1.03E+01 3.63E-01 5.93E+00 1.19E+01 9.75E+01 3.48E+00 6.37E-01
6.34E+01
res: 4.46E+01 3.38E+01 9.88E+00 2.50E+01 1.17E+02 5.83E-01 8.57E+01
5.51E-02
res: 2.17E+00 1.36E+02 9.03E+01 3.25E+00 2.94E+01 1.80E+02 2.34E+01
3.17E+01
res: 1.13E+01 9.87E+01 9.40E-01 1.37E+01 3.00E+01 8.65E+00 5.38E+00
4.42E-01
ene: -3.20E-01 -2.25E-01 -1.50E-01 -1.33E-01 -1.05E-01 -6.63E-02 -5.78E-02
-4.72E-02
ene: -4.11E-02 -3.59E-02 -3.28E-02 -2.76E-02 -2.02E-02 -1.51E-02 -7.96E-03
-5.56E-03
ene: -5.31E-04 1.83E-03 4.13E-03 1.37E-02 2.22E-02 2.34E-02 2.66E-02
3.26E-02
ene: 6.23E-02 6.69E-02 7.28E-02 8.62E-02 1.48E-01 1.75E-01 2.11E-01
2.22E-01
ene: 2.60E-01 2.99E-01 3.11E-01 3.36E-01 3.78E-01 3.87E-01 4.07E-01
4.42E-01
res: 4.78E-06 1.25E-04 1.93E-04 2.47E-03 1.50E-03 1.42E-04 4.84E-03
1.20E-01
res: 1.81E-01 1.65E-01 2.27E-01 2.85E-01 9.33E-02 8.52E-01 1.48E+00
5.83E-02
res: 3.13E-01 8.12E-01 2.33E+00 1.16E-01 2.83E-02 2.78E-01 2.20E-01
1.18E-01
res: 2.58E+00 2.84E-01 7.47E-01 3.44E-01 1.06E-02 5.49E-04 1.24E-03
5.14E-06
res: 3.69E-01 3.54E-02 2.67E-03 8.53E-04 8.95E-01 9.76E-02 6.75E-01
3.65E+00
ene: -3.20E-01 -2.25E-01 -1.50E-01 -1.33E-01 -1.05E-01 -6.63E-02 -5.78E-02
-4.72E-02
ene: -4.11E-02 -3.59E-02 -3.28E-02 -2.76E-02 -2.02E-02 -1.51E-02 -7.97E-03
-5.56E-03
ene: -5.64E-04 1.80E-03 4.11E-03 1.37E-02 2.22E-02 2.34E-02 2.66E-02
3.26E-02
ene: 6.22E-02 6.69E-02 7.28E-02 8.62E-02 1.48E-01 1.75E-01 2.11E-01
2.22E-01
ene: 2.60E-01 2.99E-01 3.11E-01 3.36E-01 3.78E-01 3.87E-01 4.07E-01
4.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13308
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1966E-01 -2.2507E-01 -1.4961E-01 -1.3285E-01 -1.0499E-01 -6.6262E-02
-5.7781E-02 -4.7201E-02 -4.1095E-02 -3.5880E-02 -3.2813E-02 -2.7644E-02
-2.0163E-02 -1.5090E-02 -7.9736E-03 -5.5606E-03 -5.6445E-04 1.8002E-03
4.1146E-03 1.3669E-02 2.2228E-02 2.3394E-02 2.6573E-02 3.2600E-02
6.2240E-02 6.6881E-02 7.2803E-02 8.6202E-02 1.4769E-01 1.7482E-01
2.1099E-01 2.2221E-01 2.5984E-01 2.9872E-01 3.1073E-01 3.3646E-01
3.7811E-01 3.8684E-01 4.0704E-01 4.4199E-01

Non-SCF iterations; k pt # 22 k= 0.18750 0.18750 0.18750 band
residuals:
res: 1.53E-04 1.82E-04 1.58E-04 7.99E-04 2.82E-03 8.28E-04 7.94E-04
3.05E-03
res: 1.08E-03 3.63E-02 7.37E-02 2.08E-02 8.03E-02 9.71E-01 4.51E-03
8.61E-02
res: 1.20E+00 2.09E-01 4.11E-03 3.73E-02 3.45E-01 1.82E-02 5.11E-02
3.06E-01
res: 1.21E-02 1.51E-02 3.83E-01 7.52E-03 4.04E-02 4.52E-02 1.97E-02
3.72E-02
res: 9.67E-02 1.23E-02 1.61E-03 1.03E-02 1.81E-02 1.76E-03 3.56E-04
4.59E-04
ene: -3.13E-01 -2.27E-01 -1.72E-01 -1.36E-01 -9.05E-02 -6.59E-02 -6.35E-02
-4.93E-02
ene: -3.52E-02 -3.32E-02 -3.01E-02 -2.60E-02 -1.91E-02 -1.61E-02 -1.21E-02
-5.55E-03
ene: 7.08E-04 1.07E-03 7.31E-03 1.39E-02 2.03E-02 2.37E-02 2.45E-02
3.52E-02
ene: 5.01E-02 7.63E-02 8.28E-02 8.79E-02 1.60E-01 1.63E-01 2.00E-01
2.47E-01
ene: 2.61E-01 2.87E-01 3.33E-01 3.49E-01 3.62E-01 3.92E-01 4.12E-01
4.22E-01
res: 1.72E-09 2.63E-07 6.01E-09 2.00E-08 9.78E-08 1.60E-07 9.97E-07
3.37E-06
res: 3.98E-05 1.89E-05 3.62E-05 5.95E-06 2.06E-05 4.80E-04 9.95E-08
1.38E-04
res: 1.57E-05 1.57E-04 3.38E-07 5.53E-07 1.07E-05 1.44E-06 2.24E-06
3.21E-07
res: 9.18E-07 2.73E-05 5.48E-07 4.24E-07 2.35E-07 3.40E-07 7.80E-07
1.57E-06
res: 4.10E-06 9.95E-06 7.58E-07 1.35E-05 4.95E-04 5.20E-05 1.80E-06
1.50E-04
ene: -3.13E-01 -2.27E-01 -1.72E-01 -1.36E-01 -9.05E-02 -6.59E-02 -6.35E-02
-4.93E-02
ene: -3.52E-02 -3.32E-02 -3.01E-02 -2.60E-02 -1.91E-02 -1.61E-02 -1.21E-02
-5.55E-03
ene: 7.06E-04 1.06E-03 7.31E-03 1.39E-02 2.03E-02 2.37E-02 2.45E-02
3.52E-02
ene: 5.01E-02 7.63E-02 8.28E-02 8.79E-02 1.60E-01 1.63E-01 2.00E-01
2.47E-01
ene: 2.61E-01 2.87E-01 3.33E-01 3.49E-01 3.62E-01 3.92E-01 4.12E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13320
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1331E-01 -2.2703E-01 -1.7210E-01 -1.3583E-01 -9.0492E-02 -6.5919E-02
-6.3512E-02 -4.9315E-02 -3.5247E-02 -3.3169E-02 -3.0058E-02 -2.6024E-02
-1.9143E-02 -1.6065E-02 -1.2135E-02 -5.5517E-03 7.0628E-04 1.0636E-03
7.3061E-03 1.3909E-02 2.0318E-02 2.3683E-02 2.4468E-02 3.5173E-02
5.0059E-02 7.6269E-02 8.2752E-02 8.7857E-02 1.6001E-01 1.6267E-01
2.0009E-01 2.4729E-01 2.6102E-01 2.8744E-01 3.3310E-01 3.4935E-01
3.6170E-01 3.9220E-01 4.1199E-01 4.2150E-01

Non-SCF iterations; k pt # 23 k= 0.31250 0.18750 0.18750 band
residuals:
res: 1.56E-04 1.48E-04 4.96E-04 1.08E-03 9.95E-04 1.28E-03 7.29E-04
7.83E-03
res: 1.29E-02 6.64E-02 4.10E-02 3.43E-02 4.78E-02 1.27E-01 1.60E-02
6.24E-03
res: 4.00E-01 2.79E-01 6.27E-02 2.55E-01 3.85E-02 1.80E-02 2.81E-01
6.31E-02
res: 4.08E-02 4.62E-02 3.85E-02 7.35E-02 4.01E-02 2.09E-02 2.10E-02
1.75E-02
res: 1.83E-02 6.98E-04 8.66E-03 1.42E-02 1.11E-03 3.86E-03 4.60E-04
7.82E-04
ene: -3.01E-01 -2.39E-01 -1.81E-01 -1.46E-01 -8.57E-02 -7.08E-02 -5.58E-02
-4.87E-02
ene: -3.52E-02 -3.21E-02 -2.63E-02 -2.52E-02 -2.15E-02 -1.48E-02 -9.11E-03
-6.10E-03
ene: 5.56E-04 3.29E-03 8.28E-03 1.29E-02 1.83E-02 2.07E-02 2.49E-02
3.47E-02
ene: 4.51E-02 7.12E-02 8.89E-02 1.15E-01 1.43E-01 1.86E-01 2.05E-01
2.36E-01
ene: 2.74E-01 2.99E-01 3.24E-01 3.46E-01 3.68E-01 3.96E-01 3.97E-01
4.18E-01
res: 1.03E-09 4.38E-08 1.50E-07 5.89E-08 2.32E-07 6.31E-07 7.02E-07
1.17E-05
res: 2.11E-05 1.66E-04 2.27E-05 1.76E-06 7.07E-05 3.92E-05 1.69E-06
3.63E-05
res: 1.53E-04 1.80E-05 2.66E-06 4.79E-06 1.62E-06 3.94E-06 1.21E-06
2.89E-07
res: 1.95E-06 8.58E-07 6.22E-07 3.09E-07 6.20E-07 8.58E-07 2.75E-07
9.63E-07
res: 5.29E-06 3.13E-07 1.38E-05 2.03E-06 2.07E-05 2.19E-04 2.75E-04
1.93E-03
ene: -3.01E-01 -2.39E-01 -1.81E-01 -1.46E-01 -8.57E-02 -7.08E-02 -5.58E-02
-4.87E-02
ene: -3.52E-02 -3.21E-02 -2.63E-02 -2.52E-02 -2.15E-02 -1.48E-02 -9.11E-03
-6.10E-03
ene: 5.54E-04 3.28E-03 8.27E-03 1.29E-02 1.83E-02 2.07E-02 2.49E-02
3.47E-02
ene: 4.50E-02 7.12E-02 8.89E-02 1.15E-01 1.43E-01 1.86E-01 2.05E-01
2.36E-01
ene: 2.74E-01 2.99E-01 3.24E-01 3.46E-01 3.68E-01 3.96E-01 3.97E-01
4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13332
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0088E-01 -2.3931E-01 -1.8140E-01 -1.4634E-01 -8.5676E-02 -7.0764E-02
-5.5780E-02 -4.8741E-02 -3.5181E-02 -3.2141E-02 -2.6296E-02 -2.5197E-02
-2.1473E-02 -1.4790E-02 -9.1126E-03 -6.1041E-03 5.5371E-04 3.2841E-03
8.2731E-03 1.2930E-02 1.8253E-02 2.0745E-02 2.4924E-02 3.4682E-02
4.5049E-02 7.1162E-02 8.8898E-02 1.1535E-01 1.4316E-01 1.8568E-01
2.0451E-01 2.3635E-01 2.7363E-01 2.9936E-01 3.2391E-01 3.4581E-01
3.6840E-01 3.9551E-01 3.9739E-01 4.1836E-01

Non-SCF iterations; k pt # 24 k= 0.43750 0.18750 0.18750 band
residuals:
res: 1.32E-03 7.32E-04 5.44E-03 2.16E-02 7.76E-02 7.38E-03 1.20E-01
2.40E-01
res: 1.59E+00 1.09E+00 7.00E-01 9.29E-01 3.98E-01 1.69E+00 2.11E+00
7.80E-01
res: 4.04E+00 2.82E+00 5.82E+00 2.68E+00 4.28E+00 1.58E+00 1.22E+00
1.51E+00
res: 2.71E+00 4.99E-01 4.79E+00 1.68E+00 2.57E+00 1.17E+00 4.02E-01
8.36E-01
res: 1.96E-01 6.47E-01 9.94E-02 1.24E-01 5.13E-02 3.55E-01 6.05E-04
3.31E-02
ene: -2.83E-01 -2.61E-01 -1.75E-01 -1.61E-01 -8.25E-02 -7.72E-02 -4.66E-02
-4.44E-02
ene: -3.90E-02 -3.47E-02 -2.69E-02 -2.61E-02 -1.81E-02 -1.37E-02 -7.02E-03
-4.48E-03
ene: 1.65E-03 5.64E-03 7.65E-03 1.16E-02 1.63E-02 1.68E-02 2.67E-02
2.98E-02
ene: 4.90E-02 5.77E-02 1.04E-01 1.23E-01 1.57E-01 1.91E-01 2.12E-01
2.26E-01
ene: 2.75E-01 2.95E-01 3.17E-01 3.49E-01 3.67E-01 3.78E-01 4.17E-01
4.25E-01
res: 3.70E-08 1.62E-07 1.19E-05 1.31E-05 1.66E-05 1.03E-05 7.75E-04
1.69E-04
res: 2.20E-03 6.64E-04 1.29E-03 7.24E-04 3.80E-04 1.96E-03 1.37E-03
1.42E-03
res: 3.49E-03 2.62E-03 1.56E-03 2.27E-04 5.45E-05 1.44E-04 1.70E-05
2.25E-05
res: 4.55E-04 2.21E-05 3.55E-04 9.27E-05 3.17E-07 2.64E-06 2.72E-07
3.27E-06
res: 1.80E-05 1.53E-05 2.50E-04 1.01E-04 9.35E-06 9.44E-03 5.94E-02
3.47E-02
ene: -2.83E-01 -2.61E-01 -1.75E-01 -1.61E-01 -8.25E-02 -7.72E-02 -4.66E-02
-4.44E-02
ene: -3.90E-02 -3.47E-02 -2.69E-02 -2.61E-02 -1.81E-02 -1.37E-02 -7.02E-03
-4.48E-03
ene: 1.64E-03 5.63E-03 7.64E-03 1.16E-02 1.63E-02 1.68E-02 2.67E-02
2.98E-02
ene: 4.90E-02 5.77E-02 1.04E-01 1.23E-01 1.57E-01 1.91E-01 2.12E-01
2.26E-01
ene: 2.75E-01 2.95E-01 3.17E-01 3.49E-01 3.67E-01 3.78E-01 4.17E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13344
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8300E-01 -2.6112E-01 -1.7457E-01 -1.6089E-01 -8.2518E-02 -7.7223E-02
-4.6575E-02 -4.4398E-02 -3.8955E-02 -3.4704E-02 -2.6944E-02 -2.6111E-02
-1.8084E-02 -1.3734E-02 -7.0211E-03 -4.4810E-03 1.6424E-03 5.6344E-03
7.6443E-03 1.1643E-02 1.6318E-02 1.6847E-02 2.6692E-02 2.9839E-02
4.9025E-02 5.7714E-02 1.0434E-01 1.2271E-01 1.5712E-01 1.9094E-01
2.1196E-01 2.2647E-01 2.7495E-01 2.9466E-01 3.1705E-01 3.4863E-01
3.6732E-01 3.7773E-01 4.1675E-01 4.2488E-01

Non-SCF iterations; k pt # 25 k= 0.06250 0.31250 0.18750 band
residuals:
res: 1.44E-01 2.65E+01 2.32E+00 1.01E+02 2.54E+01 1.85E+02 7.67E+00
1.35E+02
res: 9.17E+01 2.42E+00 6.02E+02 9.05E+01 4.07E+00 1.12E+02 1.30E+02
1.14E+01
res: 1.99E+01 2.77E+02 4.14E+01 2.26E+02 1.17E+02 5.90E+01 1.67E+02
4.28E+01
res: 2.62E+02 2.93E+01 3.52E+02 1.22E+01 5.42E+02 1.29E+02 7.26E+01
6.50E+01
res: 8.49E+02 3.60E+02 8.79E+01 2.32E+02 1.62E+02 6.01E+01 6.61E-01
1.42E+00
ene: -2.89E-01 -2.00E-01 -1.45E-01 -1.34E-01 -9.73E-02 -8.21E-02 -6.52E-02
-6.01E-02
ene: -4.02E-02 -3.83E-02 -2.98E-02 -2.45E-02 -2.05E-02 -1.31E-02 -7.74E-03
-3.41E-03
ene: 6.56E-04 3.74E-03 5.85E-03 1.77E-02 2.15E-02 2.28E-02 2.83E-02
3.06E-02
ene: 5.44E-02 6.46E-02 7.63E-02 8.48E-02 1.10E-01 1.42E-01 1.98E-01
2.06E-01
ene: 2.33E-01 2.44E-01 2.70E-01 2.89E-01 3.50E-01 3.61E-01 4.01E-01
4.67E-01
res: 8.92E-06 2.47E-02 1.20E-04 1.40E-02 2.64E-06 4.97E-03 1.20E-02
6.55E-03
res: 1.46E-04 1.04E-02 5.64E-01 3.95E-02 6.62E-02 1.00E-01 6.41E-01
2.18E-02
res: 1.41E+00 3.10E-02 1.95E-01 7.77E-03 1.84E-01 2.59E-02 1.91E-04
6.46E-01
res: 2.13E-02 1.07E+00 8.80E-01 2.55E+00 1.17E-02 2.61E+00 1.26E+00
5.16E+00
res: 7.27E-05 1.26E-03 4.15E-03 1.47E+00 1.75E-01 9.15E-01 1.01E-02
1.86E+00
ene: -2.89E-01 -2.00E-01 -1.45E-01 -1.34E-01 -9.73E-02 -8.21E-02 -6.52E-02
-6.01E-02
ene: -4.02E-02 -3.83E-02 -2.99E-02 -2.45E-02 -2.05E-02 -1.31E-02 -7.74E-03
-3.43E-03
ene: 6.44E-04 3.74E-03 5.83E-03 1.76E-02 2.14E-02 2.28E-02 2.83E-02
3.06E-02
ene: 5.44E-02 6.45E-02 7.63E-02 8.48E-02 1.10E-01 1.42E-01 1.98E-01
2.06E-01
ene: 2.33E-01 2.44E-01 2.70E-01 2.89E-01 3.50E-01 3.61E-01 4.01E-01
4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13356
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8911E-01 -2.0050E-01 -1.4486E-01 -1.3401E-01 -9.7294E-02 -8.2126E-02
-6.5206E-02 -6.0090E-02 -4.0211E-02 -3.8290E-02 -2.9915E-02 -2.4473E-02
-2.0492E-02 -1.3125E-02 -7.7450E-03 -3.4261E-03 6.4444E-04 3.7361E-03
5.8299E-03 1.7635E-02 2.1447E-02 2.2771E-02 2.8339E-02 3.0626E-02
5.4374E-02 6.4550E-02 7.6252E-02 8.4771E-02 1.1034E-01 1.4180E-01
1.9831E-01 2.0594E-01 2.3337E-01 2.4410E-01 2.7002E-01 2.8891E-01
3.5030E-01 3.6086E-01 4.0064E-01 4.6685E-01

Non-SCF iterations; k pt # 26 k= 0.18750 0.31250 0.18750 band
residuals:
res: 1.86E-03 2.78E-02 5.54E-03 7.34E-02 4.37E-02 3.20E-01 9.02E-02
1.05E-01
res: 7.66E-01 1.51E+00 3.10E-01 2.44E+00 2.02E+00 1.65E+00 9.96E-01
2.35E+00
res: 1.86E+00 1.03E+00 1.33E+00 7.30E-01 1.62E+00 6.11E-01 3.37E+00
2.32E+00
res: 1.88E+00 8.21E-01 9.32E-01 5.16E-01 3.01E+00 4.41E+00 2.93E+00
2.31E+00
res: 2.06E+00 6.45E-01 2.23E-01 2.90E-01 8.65E-01 1.37E-02 9.49E-02
2.40E-04
ene: -2.83E-01 -2.03E-01 -1.52E-01 -1.42E-01 -9.17E-02 -7.93E-02 -6.84E-02
-6.18E-02
ene: -4.04E-02 -3.27E-02 -2.80E-02 -2.37E-02 -2.20E-02 -1.44E-02 -1.08E-02
-5.68E-03
ene: 8.65E-04 3.44E-03 8.58E-03 1.79E-02 2.06E-02 2.28E-02 2.54E-02
3.19E-02
ene: 4.93E-02 6.38E-02 7.22E-02 9.24E-02 1.13E-01 1.52E-01 1.86E-01
2.07E-01
ene: 2.26E-01 2.68E-01 2.99E-01 3.15E-01 3.28E-01 3.71E-01 4.17E-01
4.48E-01
res: 1.11E-07 2.18E-05 1.53E-05 5.39E-06 5.78E-07 1.14E-04 3.22E-05
1.23E-04
res: 6.23E-04 2.15E-04 6.86E-04 1.85E-03 2.20E-04 5.82E-03 8.68E-04
3.60E-03
res: 1.44E-03 2.41E-04 4.83E-04 2.46E-04 2.62E-05 1.38E-05 1.05E-03
1.27E-05
res: 2.81E-04 2.60E-04 1.53E-04 3.45E-05 6.47E-05 9.05E-05 4.82E-07
5.69E-07
res: 3.72E-06 1.52E-06 5.75E-05 4.76E-04 3.76E-04 7.48E-06 2.16E-02
4.25E-02
ene: -2.83E-01 -2.03E-01 -1.52E-01 -1.42E-01 -9.17E-02 -7.93E-02 -6.84E-02
-6.18E-02
ene: -4.04E-02 -3.27E-02 -2.81E-02 -2.37E-02 -2.20E-02 -1.44E-02 -1.08E-02
-5.68E-03
ene: 8.64E-04 3.44E-03 8.58E-03 1.79E-02 2.06E-02 2.28E-02 2.54E-02
3.19E-02
ene: 4.93E-02 6.38E-02 7.22E-02 9.24E-02 1.13E-01 1.52E-01 1.86E-01
2.07E-01
ene: 2.26E-01 2.68E-01 2.99E-01 3.15E-01 3.28E-01 3.71E-01 4.16E-01
4.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13368
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8306E-01 -2.0292E-01 -1.5244E-01 -1.4199E-01 -9.1711E-02 -7.9314E-02
-6.8396E-02 -6.1781E-02 -4.0374E-02 -3.2685E-02 -2.8050E-02 -2.3655E-02
-2.1985E-02 -1.4376E-02 -1.0823E-02 -5.6782E-03 8.6361E-04 3.4354E-03
8.5799E-03 1.7906E-02 2.0639E-02 2.2822E-02 2.5436E-02 3.1941E-02
4.9326E-02 6.3841E-02 7.2197E-02 9.2372E-02 1.1282E-01 1.5155E-01
1.8619E-01 2.0672E-01 2.2592E-01 2.6776E-01 2.9884E-01 3.1466E-01
3.2759E-01 3.7130E-01 4.1648E-01 4.4816E-01

Non-SCF iterations; k pt # 27 k= 0.31250 0.31250 0.18750 band
residuals:
res: 3.38E-03 1.33E+00 2.10E+00 2.77E+00 3.53E+00 2.28E-01 5.96E-02
2.96E-03
res: 1.48E+00 3.20E+01 2.56E+00 2.88E-01 7.19E+01 3.77E+00 1.61E+01
4.25E-01
res: 3.79E+00 5.70E+00 6.50E+01 4.19E+01 1.04E+01 2.99E+01 4.74E+00
4.97E-01
res: 3.10E-01 2.78E-01 4.37E+01 9.53E+00 4.29E+01 7.45E+01 1.33E+01
3.06E+01
res: 5.12E+01 9.26E+00 1.51E+01 7.29E+00 5.82E+01 9.48E-01 1.36E+01
8.82E-01
ene: -2.71E-01 -2.14E-01 -1.60E-01 -1.44E-01 -9.35E-02 -8.23E-02 -6.18E-02
-5.97E-02
ene: -4.37E-02 -2.94E-02 -2.55E-02 -2.43E-02 -2.13E-02 -1.85E-02 -8.88E-03
-5.06E-03
ene: -1.74E-03 1.89E-03 9.87E-03 1.47E-02 1.91E-02 2.08E-02 2.56E-02
3.10E-02
ene: 4.23E-02 6.16E-02 7.26E-02 9.77E-02 1.26E-01 1.51E-01 1.87E-01
2.15E-01
ene: 2.33E-01 2.85E-01 3.08E-01 3.37E-01 3.52E-01 3.83E-01 4.00E-01
4.07E-01
res: 8.47E-05 5.59E-04 1.77E-03 8.16E-05 1.01E-05 2.46E-04 6.02E-02
4.92E-03
res: 9.95E-01 3.64E-02 7.52E-01 1.01E+00 2.01E-02 2.53E-01 5.76E-03
1.34E-01
res: 1.12E+00 6.56E-01 1.02E-01 8.61E-03 8.24E-01 2.09E-01 3.06E+00
1.04E+00
res: 3.38E-01 4.50E-01 3.92E-02 4.23E-01 1.73E-04 9.69E-03 2.41E+00
9.86E-04
res: 2.06E-04 3.21E-04 8.79E-04 4.53E-02 2.89E-01 1.46E-01 6.73E-02
3.85E-01
ene: -2.71E-01 -2.14E-01 -1.60E-01 -1.44E-01 -9.35E-02 -8.23E-02 -6.18E-02
-5.97E-02
ene: -4.37E-02 -2.94E-02 -2.55E-02 -2.43E-02 -2.13E-02 -1.85E-02 -8.89E-03
-5.06E-03
ene: -1.75E-03 1.88E-03 9.86E-03 1.47E-02 1.91E-02 2.08E-02 2.55E-02
3.09E-02
ene: 4.23E-02 6.16E-02 7.25E-02 9.77E-02 1.26E-01 1.51E-01 1.87E-01
2.15E-01
ene: 2.33E-01 2.85E-01 3.08E-01 3.37E-01 3.52E-01 3.83E-01 4.00E-01
4.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13380
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7126E-01 -2.1437E-01 -1.5982E-01 -1.4367E-01 -9.3535E-02 -8.2345E-02
-6.1848E-02 -5.9668E-02 -4.3737E-02 -2.9405E-02 -2.5505E-02 -2.4268E-02
-2.1329E-02 -1.8526E-02 -8.8881E-03 -5.0622E-03 -1.7533E-03 1.8755E-03
9.8602E-03 1.4677E-02 1.9073E-02 2.0758E-02 2.5527E-02 3.0948E-02
4.2310E-02 6.1628E-02 7.2549E-02 9.7709E-02 1.2649E-01 1.5093E-01
1.8672E-01 2.1456E-01 2.3330E-01 2.8501E-01 3.0826E-01 3.3734E-01
3.5192E-01 3.8292E-01 4.0013E-01 4.0672E-01

Non-SCF iterations; k pt # 28 k= 0.43750 0.31250 0.18750 band
residuals:
res: 8.70E-02 4.00E-03 9.86E-04 2.75E-01 8.50E-01 1.84E-01 1.42E+00
7.88E-02
res: 4.10E+00 2.29E+00 1.24E+01 1.65E+01 5.25E-01 9.03E+00 6.38E+00
8.01E+00
res: 8.80E-01 5.78E+00 2.48E+01 8.33E-01 1.79E+01 2.31E+01 1.36E+01
3.65E+00
res: 3.91E-01 1.31E+00 2.31E-01 7.55E-01 5.72E-01 5.16E-01 2.11E+00
5.76E-01
res: 7.42E-01 1.23E+00 8.90E-01 1.94E+00 7.26E+00 3.21E+00 7.03E-02
7.40E-01
ene: -2.54E-01 -2.34E-01 -1.56E-01 -1.49E-01 -9.31E-02 -8.87E-02 -5.79E-02
-5.17E-02
ene: -4.65E-02 -3.63E-02 -2.63E-02 -2.54E-02 -1.74E-02 -1.18E-02 -1.03E-02
-5.04E-03
ene: -1.32E-03 1.51E-03 6.39E-03 8.55E-03 1.82E-02 1.85E-02 2.73E-02
2.90E-02
ene: 4.61E-02 5.35E-02 7.92E-02 8.80E-02 1.44E-01 1.50E-01 1.99E-01
2.28E-01
ene: 2.40E-01 2.68E-01 3.19E-01 3.53E-01 3.67E-01 3.78E-01 4.15E-01
4.30E-01
res: 1.65E-04 1.80E-07 4.62E-06 2.34E-04 1.28E-04 1.73E-04 2.89E-03
3.02E-03
res: 3.10E-04 6.01E-04 1.55E-02 1.28E-02 3.57E-03 1.53E-02 1.85E-02
2.68E-02
res: 6.56E-03 9.46E-03 1.66E-02 2.46E-01 4.12E-05 3.91E-04 8.66E-06
1.73E-04
res: 1.58E-01 7.22E-04 1.93E-01 1.21E-04 9.09E-06 4.04E-06 2.53E-05
1.49E-05
res: 2.00E-06 2.03E-05 2.39E-03 9.78E-02 2.10E-01 1.83E-02 3.53E-01
2.28E-01
ene: -2.54E-01 -2.34E-01 -1.56E-01 -1.49E-01 -9.31E-02 -8.87E-02 -5.79E-02
-5.17E-02
ene: -4.65E-02 -3.63E-02 -2.63E-02 -2.54E-02 -1.74E-02 -1.18E-02 -1.03E-02
-5.04E-03
ene: -1.32E-03 1.51E-03 6.38E-03 8.54E-03 1.82E-02 1.85E-02 2.73E-02
2.90E-02
ene: 4.61E-02 5.35E-02 7.92E-02 8.80E-02 1.44E-01 1.50E-01 1.99E-01
2.28E-01
ene: 2.40E-01 2.68E-01 3.19E-01 3.53E-01 3.67E-01 3.78E-01 4.15E-01
4.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13392
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.5443E-01 -2.3415E-01 -1.5607E-01 -1.4875E-01 -9.3056E-02 -8.8664E-02
-5.7914E-02 -5.1676E-02 -4.6476E-02 -3.6334E-02 -2.6257E-02 -2.5388E-02
-1.7368E-02 -1.1838E-02 -1.0307E-02 -5.0417E-03 -1.3229E-03 1.5120E-03
6.3837E-03 8.5357E-03 1.8209E-02 1.8513E-02 2.7342E-02 2.9014E-02
4.6089E-02 5.3455E-02 7.9166E-02 8.8017E-02 1.4405E-01 1.4960E-01
1.9873E-01 2.2783E-01 2.3972E-01 2.6796E-01 3.1900E-01 3.5302E-01
3.6676E-01 3.7766E-01 4.1540E-01 4.2941E-01

Non-SCF iterations; k pt # 29 k= 0.06250 0.43750 0.18750 band
residuals:
res: 1.62E+04 4.87E+04 1.63E+04 1.85E+07 1.71E+05 2.56E+05 5.13E+02
5.00E+06
res: 2.30E+05 1.09E+06 6.65E+07 1.24E+07 3.48E+06 7.20E+05 1.91E+07
2.54E+07
res: 1.30E+05 2.14E+06 3.76E+07 7.09E+04 6.46E+05 1.25E+06 2.08E+06
1.97E+05
res: 6.17E+04 9.18E+05 2.17E+04 2.77E+05 4.41E+04 4.96E+05 1.27E+06
5.31E+04
res: 5.92E+04 5.33E+03 3.31E+04 5.52E+05 1.25E+05 1.34E+02 1.17E+04
9.77E+01
ene: -2.45E-01 -1.92E-01 -1.68E-01 -1.37E-01 -9.13E-02 -8.70E-02 -6.75E-02
-5.39E-02
ene: -4.50E-02 -4.03E-02 -3.08E-02 -2.68E-02 -1.81E-02 -1.43E-02 -3.90E-03
1.97E-03
ene: 7.29E-03 1.31E-02 2.03E-02 2.22E-02 2.58E-02 2.68E-02 3.05E-02
4.04E-02
ene: 4.47E-02 4.93E-02 7.29E-02 7.33E-02 9.20E-02 1.14E-01 1.92E-01
1.95E-01
ene: 2.06E-01 2.27E-01 2.60E-01 2.89E-01 3.02E-01 3.41E-01 3.87E-01
4.33E-01
res: 3.45E+02 1.51E+01 1.65E+01 8.50E+00 6.58E+02 2.18E+02 6.61E+01
9.16E+00
res: 5.90E+02 1.54E+03 1.10E+00 6.62E+00 1.47E+03 7.57E+02 1.52E+01
2.69E+02
res: 5.74E+03 1.19E+03 8.93E+01 7.82E+02 1.96E+04 8.04E+00 2.47E+03
2.52E+01
res: 1.26E+01 1.41E+02 1.64E+00 8.17E+02 4.75E+01 1.39E+03 1.01E+03
5.31E+02
res: 1.14E+02 3.39E+01 2.40E+02 2.50E+02 1.09E+02 4.34E+01 1.46E+02
1.90E+01
ene: -2.45E-01 -1.92E-01 -1.68E-01 -1.39E-01 -9.14E-02 -8.71E-02 -6.76E-02
-5.49E-02
ene: -4.61E-02 -4.04E-02 -3.22E-02 -2.80E-02 -1.88E-02 -1.53E-02 -4.60E-03
-1.56E-03
ene: 6.23E-03 1.22E-02 1.99E-02 2.17E-02 2.45E-02 2.65E-02 2.98E-02
4.03E-02
ene: 4.44E-02 4.89E-02 7.28E-02 7.32E-02 9.19E-02 1.14E-01 1.92E-01
1.95E-01
ene: 2.06E-01 2.26E-01 2.60E-01 2.89E-01 3.02E-01 3.41E-01 3.87E-01
4.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13404
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.4536E-01 -1.9229E-01 -1.6793E-01 -1.3906E-01 -9.1363E-02 -8.7127E-02
-6.7564E-02 -5.4857E-02 -4.6123E-02 -4.0415E-02 -3.2169E-02 -2.8037E-02
-1.8789E-02 -1.5306E-02 -4.5955E-03 -1.5608E-03 6.2343E-03 1.2200E-02
1.9940E-02 2.1714E-02 2.4502E-02 2.6479E-02 2.9808E-02 4.0294E-02
4.4385E-02 4.8863E-02 7.2766E-02 7.3166E-02 9.1948E-02 1.1386E-01
1.9160E-01 1.9464E-01 2.0625E-01 2.2648E-01 2.5993E-01 2.8873E-01
3.0197E-01 3.4130E-01 3.8690E-01 4.3319E-01

Non-SCF iterations; k pt # 30 k= 0.18750 0.43750 0.18750 band
residuals:
res: 9.56E-04 5.79E-03 7.21E-03 1.77E-01 4.13E-02 9.80E-02 4.80E-02
8.49E-03
res: 3.64E-01 1.04E-02 7.41E-01 1.38E+00 5.00E-01 5.00E-01 1.01E+00
7.89E-02
res: 1.62E+00 1.45E-01 3.58E-01 2.47E+00 3.42E+00 2.55E+00 1.03E-02
1.71E+00
res: 3.57E-01 2.33E-01 8.16E-01 8.20E-01 2.58E+00 2.91E+00 7.70E-01
4.54E+00
res: 7.96E-01 1.12E+00 1.70E+00 2.23E-01 2.61E-02 6.60E-04 2.35E-03
4.17E-04
ene: -2.40E-01 -1.88E-01 -1.71E-01 -1.44E-01 -9.72E-02 -8.84E-02 -6.51E-02
-5.62E-02
ene: -4.73E-02 -3.51E-02 -3.17E-02 -2.62E-02 -2.01E-02 -1.69E-02 -9.93E-03
-6.66E-03
ene: 5.72E-03 9.92E-03 1.85E-02 2.12E-02 2.65E-02 2.68E-02 2.94E-02
3.61E-02
ene: 4.20E-02 4.67E-02 5.94E-02 6.67E-02 1.10E-01 1.35E-01 1.91E-01
1.92E-01
ene: 2.19E-01 2.35E-01 2.63E-01 2.81E-01 3.35E-01 3.84E-01 3.93E-01
4.35E-01
res: 3.39E-08 8.20E-06 1.20E-06 7.37E-06 1.51E-06 2.22E-05 1.28E-04
6.80E-07
res: 2.33E-04 3.04E-06 5.45E-04 1.69E-03 2.00E-04 8.74E-05 6.10E-04
2.30E-05
res: 2.32E-03 8.63E-05 1.16E-04 6.00E-04 1.83E-04 7.34E-06 4.31E-07
4.07E-04
res: 2.06E-04 9.03E-07 5.05E-05 1.49E-05 3.67E-04 1.85E-04 1.90E-06
5.82E-06
res: 5.94E-07 1.17E-07 3.93E-05 9.83E-07 1.53E-04 4.46E-06 5.08E-06
1.56E-04
ene: -2.40E-01 -1.88E-01 -1.71E-01 -1.44E-01 -9.72E-02 -8.84E-02 -6.51E-02
-5.62E-02
ene: -4.73E-02 -3.51E-02 -3.17E-02 -2.62E-02 -2.01E-02 -1.69E-02 -9.93E-03
-6.66E-03
ene: 5.72E-03 9.92E-03 1.85E-02 2.12E-02 2.65E-02 2.68E-02 2.94E-02
3.61E-02
ene: 4.20E-02 4.67E-02 5.94E-02 6.67E-02 1.10E-01 1.35E-01 1.91E-01
1.92E-01
ene: 2.19E-01 2.35E-01 2.63E-01 2.81E-01 3.35E-01 3.84E-01 3.93E-01
4.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13416
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.3984E-01 -1.8790E-01 -1.7105E-01 -1.4437E-01 -9.7245E-02 -8.8363E-02
-6.5077E-02 -5.6183E-02 -4.7345E-02 -3.5112E-02 -3.1660E-02 -2.6168E-02
-2.0110E-02 -1.6874E-02 -9.9297E-03 -6.6600E-03 5.7222E-03 9.9179E-03
1.8485E-02 2.1233E-02 2.6465E-02 2.6822E-02 2.9409E-02 3.6075E-02
4.1977E-02 4.6718E-02 5.9426E-02 6.6676E-02 1.0967E-01 1.3505E-01
1.9053E-01 1.9214E-01 2.1889E-01 2.3500E-01 2.6319E-01 2.8128E-01
3.3476E-01 3.8424E-01 3.9294E-01 4.3484E-01

Non-SCF iterations; k pt # 31 k= 0.31250 0.43750 0.18750 band
residuals:
res: 3.05E+04 1.19E+06 3.54E+06 3.17E+05 1.83E+05 5.14E+06 1.41E+06
1.68E+06
res: 4.15E+04 2.26E+05 9.75E+05 1.01E+06 2.68E+01 1.06E+00 3.20E+05
1.04E+04
res: 5.96E+03 6.29E+05 4.44E+04 2.85E+06 1.49E+06 9.60E+05 1.10E+07
8.76E+01
res: 1.94E+02 2.92E+04 3.96E+06 9.64E+04 5.27E+05 2.31E+05 1.18E+05
5.18E+05
res: 3.54E+04 3.94E+06 1.48E+06 8.49E+06 2.91E+06 1.40E+05 7.87E+04
6.25E+04
ene: -2.29E-01 -1.81E-01 -1.79E-01 -1.51E-01 -1.01E-01 -8.82E-02 -6.97E-02
-6.13E-02
ene: -4.08E-02 -3.10E-02 -2.63E-02 -2.42E-02 -2.20E-02 -1.98E-02 -1.02E-02
-7.57E-03
ene: 1.71E-03 8.97E-03 1.62E-02 2.10E-02 2.56E-02 2.89E-02 3.07E-02
3.23E-02
ene: 3.54E-02 4.49E-02 5.51E-02 6.08E-02 1.30E-01 1.52E-01 1.75E-01
2.00E-01
ene: 2.30E-01 2.58E-01 2.77E-01 3.18E-01 3.67E-01 4.03E-01 4.14E-01
4.20E-01
res: 1.18E+01 9.17E+03 1.55E+03 8.22E+01 1.16E+01 7.96E+00 1.20E+04
3.56E+04
res: 1.09E+04 8.27E+03 8.32E+03 2.60E+03 1.16E+02 7.01E+01 8.92E+03
1.07E+04
res: 8.10E+03 3.74E+04 2.51E+04 1.55E+03 2.72E+03 1.19E+03 4.30E+03
7.17E+03
res: 1.09E+03 8.03E+02 9.49E+02 4.49E+01 6.55E+03 1.02E+02 1.22E+03
1.33E+03
res: 5.51E+01 1.95E+03 6.02E+03 8.24E+04 2.12E+04 1.33E+04 1.15E+02
1.83E+03
ene: -2.29E-01 -1.81E-01 -1.80E-01 -1.51E-01 -1.01E-01 -8.84E-02 -7.10E-02
-6.24E-02
ene: -4.09E-02 -3.17E-02 -2.67E-02 -2.48E-02 -2.21E-02 -1.99E-02 -1.05E-02
-7.67E-03
ene: 1.43E-03 4.16E-03 1.58E-02 2.08E-02 2.47E-02 2.57E-02 3.03E-02
3.20E-02
ene: 3.53E-02 4.49E-02 5.44E-02 6.05E-02 1.30E-01 1.52E-01 1.75E-01
2.00E-01
ene: 2.30E-01 2.57E-01 2.77E-01 3.18E-01 3.67E-01 4.03E-01 4.14E-01
4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13428
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.2920E-01 -1.8100E-01 -1.7986E-01 -1.5147E-01 -1.0105E-01 -8.8389E-02
-7.0985E-02 -6.2353E-02 -4.0867E-02 -3.1669E-02 -2.6684E-02 -2.4786E-02
-2.2109E-02 -1.9889E-02 -1.0501E-02 -7.6692E-03 1.4302E-03 4.1612E-03
1.5750E-02 2.0840E-02 2.4687E-02 2.5687E-02 3.0334E-02 3.2012E-02
3.5291E-02 4.4876E-02 5.4445E-02 6.0518E-02 1.3029E-01 1.5187E-01
1.7467E-01 2.0013E-01 2.3002E-01 2.5750E-01 2.7651E-01 3.1810E-01
3.6696E-01 4.0316E-01 4.1362E-01 4.1985E-01

Non-SCF iterations; k pt # 32 k= 0.43750 0.43750 0.18750 band
residuals:
res: 3.86E-04 2.91E-04 3.24E-04 5.33E-04 2.84E-04 4.57E-04 1.33E-03
8.33E-04
res: 1.47E-03 2.03E-03 7.09E-03 1.63E-02 1.83E-02 9.76E-03 1.79E-02
4.82E-02
res: 3.71E-02 2.00E-02 1.48E-02 2.96E-03 2.25E-01 4.34E-02 1.13E-01
2.44E-02
res: 1.94E-02 3.62E-02 7.62E-02 3.45E-03 2.91E-03 3.78E-02 1.71E-02
2.80E-03
res: 1.13E-03 1.98E-03 1.56E-03 2.64E-03 2.43E-03 2.17E-04 2.81E-04
4.36E-04
ene: -2.14E-01 -1.97E-01 -1.70E-01 -1.60E-01 -9.84E-02 -9.15E-02 -7.47E-02
-7.06E-02
ene: -3.47E-02 -3.06E-02 -2.69E-02 -2.59E-02 -1.85E-02 -1.43E-02 -1.05E-02
-7.99E-03
ene: -1.18E-03 2.66E-03 7.63E-03 1.23E-02 2.42E-02 2.44E-02 3.15E-02
3.24E-02
ene: 3.61E-02 4.03E-02 5.47E-02 5.69E-02 1.43E-01 1.55E-01 1.73E-01
1.91E-01
ene: 2.56E-01 2.91E-01 3.04E-01 3.40E-01 3.58E-01 3.88E-01 4.04E-01
4.32E-01
res: 9.21E-08 1.02E-07 2.59E-08 1.67E-07 1.71E-08 3.38E-08 1.29E-06
2.33E-07
res: 4.17E-06 6.31E-06 1.68E-05 1.76E-06 8.39E-06 6.41E-06 3.62E-06
8.58E-06
res: 1.13E-05 4.79E-06 3.69E-07 1.74E-06 7.03E-07 3.02E-07 1.18E-06
3.25E-07
res: 9.73E-07 4.55E-07 2.01E-06 1.70E-07 2.75E-07 2.02E-07 3.34E-07
2.31E-07
res: 5.37E-07 1.21E-06 1.11E-06 1.52E-06 1.22E-04 4.43E-05 7.49E-05
4.19E-04
ene: -2.14E-01 -1.97E-01 -1.70E-01 -1.60E-01 -9.84E-02 -9.15E-02 -7.47E-02
-7.06E-02
ene: -3.48E-02 -3.06E-02 -2.69E-02 -2.59E-02 -1.85E-02 -1.43E-02 -1.05E-02
-7.99E-03
ene: -1.18E-03 2.66E-03 7.63E-03 1.23E-02 2.41E-02 2.44E-02 3.15E-02
3.23E-02
ene: 3.61E-02 4.03E-02 5.47E-02 5.69E-02 1.43E-01 1.55E-01 1.73E-01
1.91E-01
ene: 2.56E-01 2.91E-01 3.04E-01 3.40E-01 3.58E-01 3.88E-01 4.04E-01
4.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13440
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.1436E-01 -1.9713E-01 -1.6968E-01 -1.5961E-01 -9.8356E-02 -9.1470E-02
-7.4719E-02 -7.0595E-02 -3.4751E-02 -3.0586E-02 -2.6932E-02 -2.5938E-02
-1.8461E-02 -1.4326E-02 -1.0476E-02 -7.9914E-03 -1.1826E-03 2.6625E-03
7.6284E-03 1.2318E-02 2.4147E-02 2.4409E-02 3.1468E-02 3.2348E-02
3.6094E-02 4.0281E-02 5.4745E-02 5.6863E-02 1.4291E-01 1.5509E-01
1.7251E-01 1.9068E-01 2.5595E-01 2.9113E-01 3.0411E-01 3.3989E-01
3.5817E-01 3.8784E-01 4.0394E-01 4.3206E-01

Non-SCF iterations; k pt # 33 k= 0.06250 0.06250 0.31250 band
residuals:
res: 2.81E-02 1.31E+00 2.38E+00 1.72E-02 9.01E-01 1.15E-01 6.18E-01
2.91E+01
res: 4.42E-02 6.68E-01 2.89E-02 2.15E+01 5.13E+01 7.39E+00 4.78E+01
7.66E+01
res: 5.56E+01 3.50E+01 5.78E+00 2.90E+00 2.53E+01 3.97E-01 3.59E+00
9.81E-01
res: 5.27E-02 2.39E+00 1.72E+00 3.32E-01 9.35E-01 1.43E+01 4.64E+01
5.80E+00
res: 4.11E+00 2.89E+01 2.12E+00 2.71E+01 6.94E+00 1.49E+01 1.93E+00
5.09E+00
ene: -3.24E-01 -2.63E-01 -1.53E-01 -1.32E-01 -1.11E-01 -7.04E-02 -5.51E-02
-4.28E-02
ene: -3.55E-02 -3.33E-02 -2.94E-02 -2.70E-02 -1.86E-02 -1.32E-02 -9.49E-03
-5.96E-03
ene: -3.12E-03 3.64E-03 1.07E-02 1.41E-02 1.50E-02 2.42E-02 2.81E-02
4.30E-02
ene: 5.26E-02 6.75E-02 7.62E-02 1.27E-01 1.60E-01 2.01E-01 2.31E-01
2.64E-01
ene: 3.03E-01 3.15E-01 3.25E-01 3.46E-01 3.78E-01 3.91E-01 4.00E-01
4.16E-01
res: 2.88E-05 3.62E-04 1.19E-03 1.41E-03 6.38E-05 3.13E-03 4.12E-02
2.12E-02
res: 2.48E-01 7.56E-01 4.19E-01 1.23E-02 7.66E-02 2.65E-03 1.06E-03
2.45E-02
res: 1.80E-02 3.72E-02 6.44E-03 3.23E-01 4.01E-02 3.19E-01 1.61E-01
8.17E-01
res: 7.09E-02 1.35E+00 5.87E-01 4.31E-05 1.32E-04 2.03E-04 4.33E-03
4.39E-04
res: 7.69E-03 2.51E-02 2.12E-04 1.69E-03 7.02E-02 5.94E-01 3.13E-01
1.02E+00
ene: -3.24E-01 -2.63E-01 -1.53E-01 -1.32E-01 -1.11E-01 -7.04E-02 -5.51E-02
-4.28E-02
ene: -3.55E-02 -3.33E-02 -2.94E-02 -2.70E-02 -1.86E-02 -1.32E-02 -9.49E-03
-5.96E-03
ene: -3.12E-03 3.63E-03 1.07E-02 1.41E-02 1.50E-02 2.42E-02 2.81E-02
4.29E-02
ene: 5.26E-02 6.75E-02 7.62E-02 1.27E-01 1.60E-01 2.01E-01 2.30E-01
2.64E-01
ene: 3.03E-01 3.15E-01 3.25E-01 3.46E-01 3.77E-01 3.91E-01 4.00E-01
4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13452
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.2418E-01 -2.6293E-01 -1.5284E-01 -1.3249E-01 -1.1070E-01 -7.0436E-02
-5.5071E-02 -4.2795E-02 -3.5491E-02 -3.3345E-02 -2.9447E-02 -2.7025E-02
-1.8562E-02 -1.3244E-02 -9.4906E-03 -5.9632E-03 -3.1194E-03 3.6333E-03
1.0739E-02 1.4093E-02 1.4995E-02 2.4160E-02 2.8104E-02 4.2942E-02
5.2555E-02 6.7500E-02 7.6160E-02 1.2654E-01 1.5988E-01 2.0051E-01
2.3050E-01 2.6422E-01 3.0301E-01 3.1521E-01 3.2504E-01 3.4590E-01
3.7750E-01 3.9084E-01 3.9971E-01 4.1600E-01

Non-SCF iterations; k pt # 34 k= 0.18750 0.06250 0.31250 band
residuals:
res: 1.46E-04 4.69E-04 6.16E-04 1.49E-02 3.87E-02 1.15E-02 1.82E-02
3.11E-02
res: 2.78E-02 3.69E-02 1.27E-01 2.16E-01 4.10E-01 4.72E-01 3.00E-01
8.91E-02
res: 5.67E-01 1.51E-01 7.26E-03 5.18E-02 2.29E-02 1.06E-01 1.11E-01
2.93E-01
res: 8.99E-02 1.87E-01 9.90E-01 2.13E-03 7.23E-02 5.52E-03 4.27E-01
2.38E-01
res: 3.42E-02 2.75E-02 1.61E-02 1.43E-01 8.13E-03 4.94E-04 2.97E-02
4.00E-03
ene: -3.18E-01 -2.59E-01 -1.84E-01 -1.47E-01 -8.90E-02 -6.64E-02 -5.65E-02
-4.08E-02
ene: -3.53E-02 -3.03E-02 -2.84E-02 -2.36E-02 -2.06E-02 -1.42E-02 -9.34E-03
-4.01E-03
ene: -3.28E-03 4.89E-03 9.79E-03 1.40E-02 1.66E-02 2.31E-02 2.68E-02
4.05E-02
ene: 5.27E-02 8.20E-02 8.84E-02 1.34E-01 1.50E-01 2.05E-01 2.41E-01
2.67E-01
ene: 2.84E-01 3.06E-01 3.22E-01 3.37E-01 3.67E-01 3.85E-01 3.94E-01
4.24E-01
res: 1.22E-08 2.10E-08 3.59E-07 3.54E-06 1.39E-05 5.31E-06 4.23E-05
1.08E-04
res: 7.09E-06 1.03E-04 1.25E-04 1.13E-04 9.67E-05 2.74E-04 1.80E-05
2.08E-05
res: 2.68E-05 1.46E-06 7.40E-07 1.26E-06 1.64E-06 2.53E-06 1.54E-05
3.79E-04
res: 8.52E-04 1.40E-04 4.16E-05 9.98E-08 2.77E-07 2.62E-07 1.37E-06
1.60E-04
res: 8.74E-05 4.32E-05 7.75E-05 1.58E-04 9.51E-06 6.48E-05 2.08E-03
2.40E-03
ene: -3.18E-01 -2.59E-01 -1.84E-01 -1.47E-01 -8.90E-02 -6.64E-02 -5.65E-02
-4.08E-02
ene: -3.53E-02 -3.03E-02 -2.84E-02 -2.36E-02 -2.06E-02 -1.42E-02 -9.35E-03
-4.02E-03
ene: -3.28E-03 4.89E-03 9.79E-03 1.40E-02 1.66E-02 2.31E-02 2.68E-02
4.05E-02
ene: 5.27E-02 8.20E-02 8.84E-02 1.34E-01 1.50E-01 2.05E-01 2.41E-01
2.67E-01
ene: 2.84E-01 3.06E-01 3.22E-01 3.37E-01 3.67E-01 3.85E-01 3.94E-01
4.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13464
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.1788E-01 -2.5946E-01 -1.8398E-01 -1.4706E-01 -8.9047E-02 -6.6374E-02
-5.6516E-02 -4.0849E-02 -3.5258E-02 -3.0268E-02 -2.8446E-02 -2.3562E-02
-2.0599E-02 -1.4161E-02 -9.3467E-03 -4.0170E-03 -3.2828E-03 4.8879E-03
9.7896E-03 1.4047E-02 1.6553E-02 2.3051E-02 2.6766E-02 4.0492E-02
5.2720E-02 8.1965E-02 8.8392E-02 1.3388E-01 1.5046E-01 2.0496E-01
2.4092E-01 2.6739E-01 2.8430E-01 3.0555E-01 3.2243E-01 3.3716E-01
3.6688E-01 3.8455E-01 3.9410E-01 4.2363E-01

Non-SCF iterations; k pt # 35 k= 0.31250 0.06250 0.31250 band
residuals:
res: 3.77E-03 1.66E-02 9.82E-02 3.05E-01 1.06E-01 5.81E-01 5.84E-02
3.64E+00
res: 2.50E-01 8.82E+00 2.77E+00 4.93E+00 1.70E+01 2.04E+01 1.02E+01
1.33E+01
res: 1.97E+01 1.87E+01 1.19E+01 3.81E+00 1.24E+01 2.03E-02 5.72E+00
1.81E-01
res: 2.88E+00 5.42E+00 1.23E+01 3.31E-01 6.55E+00 1.42E+01 1.36E+00
1.08E+01
res: 1.07E+01 7.62E+00 5.80E+00 6.95E+00 2.14E+00 7.11E-01 2.32E-02
5.68E-01
ene: -3.06E-01 -2.57E-01 -2.07E-01 -1.70E-01 -7.89E-02 -6.30E-02 -5.29E-02
-3.68E-02
ene: -3.36E-02 -3.01E-02 -2.61E-02 -2.33E-02 -2.15E-02 -1.24E-02 -8.33E-03
-3.30E-03
ene: -3.80E-04 6.08E-03 8.60E-03 1.24E-02 1.84E-02 2.24E-02 2.48E-02
3.55E-02
ene: 5.69E-02 8.49E-02 1.13E-01 1.48E-01 1.63E-01 2.09E-01 2.43E-01
2.56E-01
ene: 2.75E-01 2.93E-01 3.11E-01 3.19E-01 3.51E-01 3.72E-01 3.80E-01
4.23E-01
res: 1.09E-07 6.84E-06 4.32E-04 1.72E-04 2.91E-04 1.98E-03 2.43E-03
1.01E-02
res: 5.40E-02 1.38E-02 3.04E-03 4.17E-03 5.67E-03 9.60E-03 1.62E-02
4.15E-03
res: 5.52E-03 6.39E-03 3.62E-03 6.37E-03 6.19E-03 2.06E-01 9.06E-04
2.25E-02
res: 9.28E-03 2.02E-04 2.57E-04 1.01E-05 1.94E-05 2.20E-04 1.66E-03
2.71E-03
res: 3.77E-03 1.79E-03 4.21E-03 6.86E-04 3.19E-02 9.20E-04 1.71E-02
8.70E-01
ene: -3.06E-01 -2.57E-01 -2.07E-01 -1.70E-01 -7.89E-02 -6.30E-02 -5.29E-02
-3.68E-02
ene: -3.37E-02 -3.01E-02 -2.62E-02 -2.33E-02 -2.15E-02 -1.24E-02 -8.33E-03
-3.30E-03
ene: -3.83E-04 6.08E-03 8.60E-03 1.24E-02 1.83E-02 2.24E-02 2.48E-02
3.55E-02
ene: 5.69E-02 8.49E-02 1.13E-01 1.48E-01 1.63E-01 2.09E-01 2.43E-01
2.56E-01
ene: 2.75E-01 2.93E-01 3.11E-01 3.19E-01 3.51E-01 3.72E-01 3.80E-01
4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13476
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0559E-01 -2.5743E-01 -2.0742E-01 -1.7025E-01 -7.8877E-02 -6.3028E-02
-5.2938E-02 -3.6810E-02 -3.3654E-02 -3.0114E-02 -2.6150E-02 -2.3341E-02
-2.1506E-02 -1.2443E-02 -8.3347E-03 -3.3010E-03 -3.8265E-04 6.0813E-03
8.5959E-03 1.2358E-02 1.8349E-02 2.2405E-02 2.4762E-02 3.5535E-02
5.6881E-02 8.4886E-02 1.1260E-01 1.4817E-01 1.6344E-01 2.0928E-01
2.4276E-01 2.5577E-01 2.7458E-01 2.9342E-01 3.1085E-01 3.1871E-01
3.5117E-01 3.7245E-01 3.8043E-01 4.2284E-01

Non-SCF iterations; k pt # 36 k= 0.43750 0.06250 0.31250 band
residuals:
res: 1.25E-04 1.18E-04 1.76E-04 2.42E-04 6.76E-04 9.74E-04 8.05E-04
8.79E-03
res: 2.28E-03 4.67E-03 1.03E-02 1.21E-02 2.78E-02 1.07E-01 3.58E-02
1.85E-02
res: 1.80E-02 4.60E-02 2.37E-02 1.96E-02 7.00E-03 8.07E-02 2.68E-02
2.96E-02
res: 2.73E-03 5.43E-03 1.13E-03 6.18E-03 1.32E-02 1.64E-02 2.26E-03
3.18E-03
res: 5.00E-03 4.01E-03 2.97E-03 3.01E-03 8.75E-04 3.72E-04 2.82E-04
4.35E-04
ene: -2.88E-01 -2.69E-01 -2.09E-01 -1.93E-01 -7.42E-02 -6.92E-02 -4.05E-02
-3.39E-02
ene: -3.20E-02 -3.03E-02 -2.94E-02 -2.65E-02 -1.80E-02 -1.45E-02 -3.53E-03
-1.98E-03
ene: 3.45E-03 6.08E-03 8.19E-03 9.96E-03 1.96E-02 2.14E-02 2.53E-02
3.01E-02
ene: 6.20E-02 7.18E-02 1.52E-01 1.69E-01 1.81E-01 1.95E-01 2.44E-01
2.46E-01
ene: 2.72E-01 2.79E-01 2.85E-01 3.10E-01 3.37E-01 3.42E-01 4.16E-01
4.27E-01
res: 4.00E-09 9.41E-09 9.33E-10 3.79E-08 1.40E-07 6.64E-07 2.82E-06
1.22E-05
res: 8.51E-06 2.29E-06 2.24E-06 8.37E-06 2.54E-07 3.04E-07 4.19E-06
7.24E-07
res: 2.31E-06 3.53E-06 8.40E-07 4.40E-07 2.45E-07 2.12E-06 1.95E-06
1.82E-07
res: 1.19E-07 4.12E-07 1.61E-07 4.43E-07 4.39E-07 1.47E-06 1.90E-06
2.94E-06
res: 4.83E-06 4.25E-06 2.52E-06 8.04E-06 1.90E-06 5.85E-07 1.83E-04
6.07E-04
ene: -2.88E-01 -2.69E-01 -2.09E-01 -1.93E-01 -7.42E-02 -6.92E-02 -4.05E-02
-3.39E-02
ene: -3.20E-02 -3.03E-02 -2.94E-02 -2.65E-02 -1.80E-02 -1.45E-02 -3.54E-03
-1.98E-03
ene: 3.45E-03 6.08E-03 8.19E-03 9.96E-03 1.96E-02 2.14E-02 2.53E-02
3.01E-02
ene: 6.20E-02 7.18E-02 1.52E-01 1.69E-01 1.81E-01 1.95E-01 2.44E-01
2.46E-01
ene: 2.72E-01 2.79E-01 2.85E-01 3.10E-01 3.37E-01 3.42E-01 4.16E-01
4.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13488
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.8825E-01 -2.6882E-01 -2.0870E-01 -1.9268E-01 -7.4232E-02 -6.9195E-02
-4.0534E-02 -3.3933E-02 -3.2002E-02 -3.0327E-02 -2.9367E-02 -2.6472E-02
-1.8044E-02 -1.4502E-02 -3.5351E-03 -1.9797E-03 3.4475E-03 6.0766E-03
8.1885E-03 9.9580E-03 1.9632E-02 2.1435E-02 2.5288E-02 3.0094E-02
6.2005E-02 7.1822E-02 1.5177E-01 1.6883E-01 1.8099E-01 1.9541E-01
2.4356E-01 2.4552E-01 2.7209E-01 2.7850E-01 2.8474E-01 3.0959E-01
3.3668E-01 3.4225E-01 4.1608E-01 4.2718E-01

Non-SCF iterations; k pt # 37 k= 0.06250 0.18750 0.31250 band
residuals:
res: 1.68E-04 3.33E-04 6.15E-04 1.78E-02 3.10E-02 6.16E-03 3.59E-02
1.41E-01
res: 3.47E-02 1.77E-01 4.76E-01 9.86E-01 1.24E+00 1.92E+00 5.34E-01
6.24E-01
res: 1.47E+00 1.46E+00 3.28E+00 1.03E+00 2.25E-01 1.62E+00 1.17E+00
2.28E+00
res: 1.37E+00 2.68E+00 7.62E-01 6.87E-01 7.21E-01 1.21E+00 3.14E-01
5.43E-01
res: 7.00E-01 1.57E-01 1.11E-01 1.37E-01 6.68E-03 8.64E-02 4.20E-03
6.20E-03
ene: -3.09E-01 -2.49E-01 -1.44E-01 -1.30E-01 -1.04E-01 -6.42E-02 -5.26E-02
-4.74E-02
ene: -4.45E-02 -3.49E-02 -3.48E-02 -2.74E-02 -1.94E-02 -1.37E-02 -1.03E-02
-7.27E-03
ene: -4.03E-03 -2.96E-03 7.02E-03 1.51E-02 2.07E-02 2.44E-02 2.78E-02
4.19E-02
ene: 5.67E-02 7.15E-02 7.36E-02 9.34E-02 1.29E-01 1.87E-01 2.17E-01
2.45E-01
ene: 2.67E-01 2.88E-01 3.08E-01 3.28E-01 3.68E-01 3.84E-01 4.11E-01
4.25E-01
res: 1.44E-08 1.76E-07 1.97E-07 7.00E-06 1.33E-06 8.22E-06 1.99E-05
9.93E-05
res: 1.29E-04 3.38E-04 8.11E-04 8.53E-04 6.34E-04 8.19E-04 7.44E-04
1.40E-04
res: 3.07E-04 2.80E-03 5.83E-04 3.79E-05 1.21E-05 2.10E-03 4.26E-05
7.77E-05
res: 3.64E-04 1.46E-04 1.81E-04 1.17E-04 1.98E-05 6.87E-07 4.17E-06
4.66E-07
res: 2.50E-06 1.73E-05 3.47E-05 4.39E-07 4.72E-05 1.66E-06 2.33E-06
4.07E-04
ene: -3.09E-01 -2.49E-01 -1.44E-01 -1.30E-01 -1.04E-01 -6.42E-02 -5.26E-02
-4.74E-02
ene: -4.45E-02 -3.49E-02 -3.48E-02 -2.74E-02 -1.94E-02 -1.37E-02 -1.03E-02
-7.27E-03
ene: -4.04E-03 -2.96E-03 7.01E-03 1.51E-02 2.07E-02 2.43E-02 2.78E-02
4.19E-02
ene: 5.67E-02 7.15E-02 7.35E-02 9.34E-02 1.29E-01 1.87E-01 2.17E-01
2.45E-01
ene: 2.67E-01 2.88E-01 3.08E-01 3.28E-01 3.68E-01 3.84E-01 4.11E-01
4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13500
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0878E-01 -2.4909E-01 -1.4377E-01 -1.2991E-01 -1.0368E-01 -6.4182E-02
-5.2557E-02 -4.7420E-02 -4.4454E-02 -3.4923E-02 -3.4835E-02 -2.7435E-02
-1.9424E-02 -1.3662E-02 -1.0295E-02 -7.2664E-03 -4.0354E-03 -2.9592E-03
7.0128E-03 1.5079E-02 2.0735E-02 2.4350E-02 2.7808E-02 4.1865E-02
5.6742E-02 7.1521E-02 7.3547E-02 9.3358E-02 1.2884E-01 1.8653E-01
2.1678E-01 2.4510E-01 2.6678E-01 2.8794E-01 3.0787E-01 3.2778E-01
3.6796E-01 3.8400E-01 4.1075E-01 4.2542E-01

Non-SCF iterations; k pt # 38 k= 0.18750 0.18750 0.31250 band
residuals:
res: 1.74E+05 9.04E+06 6.29E+04 9.37E+06 3.21E+04 1.13E+06 6.74E+04
3.92E+05
res: 5.12E+05 1.16E+05 1.68E+06 6.60E+05 7.52E+06 1.39E+07 2.26E+05
6.31E+04
res: 6.90E+05 1.69E+04 8.44E+05 4.43E+04 4.92E+05 4.57E+06 1.05E+06
1.90E+04
res: 9.09E+05 1.33E+08 2.32E+06 7.45E+01 1.40E+03 2.75E+06 3.54E+02
7.16E+06
res: 1.67E+04 4.43E+04 3.48E+03 2.12E+04 5.77E+04 2.54E+04 3.67E+05
3.02E+02
ene: -3.03E-01 -2.45E-01 -1.72E-01 -1.40E-01 -8.14E-02 -6.84E-02 -5.45E-02
-4.70E-02
ene: -4.23E-02 -3.29E-02 -2.96E-02 -2.48E-02 -2.03E-02 -1.73E-02 -1.03E-02
-4.09E-03
ene: -1.80E-03 1.68E-03 9.26E-03 1.57E-02 2.30E-02 2.40E-02 2.78E-02
4.00E-02
ene: 5.83E-02 8.73E-02 8.98E-02 9.70E-02 1.38E-01 1.72E-01 1.96E-01
2.40E-01
ene: 2.63E-01 2.98E-01 3.24E-01 3.54E-01 3.63E-01 3.93E-01 4.05E-01
4.19E-01
res: 6.43E-02 2.75E+02 2.49E+00 5.22E+01 2.39E+03 3.11E+02 1.53E+03
1.17E+02
res: 5.51E+03 1.04E+04 4.63E+03 5.54E+03 6.28E+04 5.54E+02 6.34E+04
5.03E+04
res: 1.66E+04 5.94E+04 1.65E+02 3.52E+03 1.79E+04 4.90E+02 5.29E+01
4.64E+02
res: 8.78E+03 4.06E+01 4.07E+03 5.59E+02 7.19E+02 2.81E+03 6.11E+02
7.29E+03
res: 1.46E-01 3.36E-01 6.30E+01 1.25E+03 2.22E-01 6.65E+02 1.56E+02
1.74E+03
ene: -3.03E-01 -2.46E-01 -1.72E-01 -1.41E-01 -8.31E-02 -6.89E-02 -5.45E-02
-4.72E-02
ene: -4.24E-02 -3.30E-02 -2.97E-02 -2.51E-02 -2.05E-02 -1.79E-02 -1.09E-02
-6.83E-03
ene: -2.28E-03 -2.24E-04 7.73E-03 1.55E-02 2.08E-02 2.28E-02 2.63E-02
3.96E-02
ene: 5.51E-02 8.69E-02 8.93E-02 9.67E-02 1.38E-01 1.72E-01 1.96E-01
2.39E-01
ene: 2.63E-01 2.98E-01 3.24E-01 3.54E-01 3.63E-01 3.93E-01 4.05E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13512
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0262E-01 -2.4592E-01 -1.7198E-01 -1.4101E-01 -8.3085E-02 -6.8850E-02
-5.4495E-02 -4.7164E-02 -4.2449E-02 -3.3049E-02 -2.9697E-02 -2.5058E-02
-2.0509E-02 -1.7937E-02 -1.0902E-02 -6.8251E-03 -2.2799E-03 -2.2371E-04
7.7255E-03 1.5466E-02 2.0783E-02 2.2805E-02 2.6282E-02 3.9644E-02
5.5069E-02 8.6917E-02 8.9291E-02 9.6726E-02 1.3804E-01 1.7174E-01
1.9612E-01 2.3930E-01 2.6273E-01 2.9797E-01 3.2433E-01 3.5436E-01
3.6318E-01 3.9335E-01 4.0534E-01 4.1889E-01

Non-SCF iterations; k pt # 39 k= 0.31250 0.18750 0.31250 band
residuals:
res: 1.58E-04 2.90E-04 4.15E-04 9.21E-03 1.11E-03 4.77E-03 2.32E-02
3.26E-03
res: 1.06E-01 6.23E-02 3.44E-02 5.14E-01 3.30E-01 6.31E-01 2.79E-01
6.15E-02
res: 1.37E+00 1.22E-01 2.94E-01 4.83E-01 3.94E-01 5.36E-01 1.05E-02
1.67E-01
res: 6.17E-01 2.28E-01 6.90E-02 1.13E-02 1.82E-01 3.90E-01 7.22E-02
4.49E-02
res: 3.94E-01 8.47E-03 4.52E-03 2.46E-02 1.05E-02 2.26E-03 3.96E-04
3.22E-03
ene: -2.91E-01 -2.44E-01 -1.94E-01 -1.61E-01 -7.48E-02 -6.31E-02 -5.86E-02
-4.77E-02
ene: -3.91E-02 -3.26E-02 -2.79E-02 -2.39E-02 -2.32E-02 -1.57E-02 -9.28E-03
-5.39E-03
ene: -3.77E-04 4.60E-03 7.32E-03 1.44E-02 1.94E-02 2.02E-02 2.59E-02
3.44E-02
ene: 6.02E-02 9.00E-02 1.04E-01 1.18E-01 1.56E-01 1.60E-01 1.87E-01
2.17E-01
ene: 2.70E-01 2.95E-01 3.25E-01 3.48E-01 3.76E-01 3.98E-01 4.11E-01
4.21E-01
res: 3.05E-09 1.86E-07 1.78E-08 4.15E-06 1.22E-07 1.87E-05 4.46E-05
1.69E-05
res: 1.43E-04 2.01E-04 1.49E-04 3.48E-04 7.23E-04 5.20E-04 3.40E-05
1.76E-06
res: 3.66E-04 3.80E-05 2.41E-06 2.77E-05 4.06E-05 1.43E-05 4.99E-07
1.42E-05
res: 3.62E-07 9.05E-07 9.15E-07 2.87E-07 3.53E-07 4.32E-07 2.09E-07
5.03E-07
res: 2.98E-06 9.89E-07 3.64E-06 2.26E-06 4.03E-06 3.57E-03 1.61E-02
1.96E-03
ene: -2.91E-01 -2.44E-01 -1.94E-01 -1.61E-01 -7.48E-02 -6.31E-02 -5.86E-02
-4.77E-02
ene: -3.92E-02 -3.26E-02 -2.79E-02 -2.39E-02 -2.32E-02 -1.57E-02 -9.28E-03
-5.39E-03
ene: -3.79E-04 4.60E-03 7.31E-03 1.44E-02 1.94E-02 2.02E-02 2.59E-02
3.44E-02
ene: 6.02E-02 9.00E-02 1.04E-01 1.18E-01 1.56E-01 1.60E-01 1.87E-01
2.17E-01
ene: 2.70E-01 2.95E-01 3.25E-01 3.48E-01 3.76E-01 3.98E-01 4.10E-01
4.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13524
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.9065E-01 -2.4436E-01 -1.9375E-01 -1.6051E-01 -7.4776E-02 -6.3110E-02
-5.8647E-02 -4.7720E-02 -3.9151E-02 -3.2586E-02 -2.7901E-02 -2.3902E-02
-2.3152E-02 -1.5674E-02 -9.2837E-03 -5.3935E-03 -3.7920E-04 4.5987E-03
7.3124E-03 1.4403E-02 1.9405E-02 2.0202E-02 2.5875E-02 3.4386E-02
6.0201E-02 8.9963E-02 1.0404E-01 1.1802E-01 1.5567E-01 1.6001E-01
1.8734E-01 2.1693E-01 2.7045E-01 2.9546E-01 3.2526E-01 3.4849E-01
3.7573E-01 3.9825E-01 4.1046E-01 4.2133E-01

Non-SCF iterations; k pt # 40 k= 0.43750 0.18750 0.31250 band
residuals:
res: 1.37E-03 2.74E-02 3.42E-03 1.96E-02 1.02E-01 5.53E-02 3.06E-01
2.82E-01
res: 2.27E+00 2.84E+00 7.81E-01 1.23E+00 1.07E+00 2.53E+00 1.16E+00
4.99E-01
res: 8.76E+00 1.27E+01 4.13E+00 4.38E+00 5.03E+00 5.23E+00 2.48E+00
1.82E+00
res: 2.41E+00 1.26E+00 9.79E-01 3.66E+00 1.78E+00 1.85E+00 1.63E+00
2.08E+00
res: 3.50E+00 2.94E+00 1.11E+00 6.28E-01 2.19E-01 2.95E-02 2.79E-02
3.41E-03
ene: -2.74E-01 -2.55E-01 -1.95E-01 -1.81E-01 -7.18E-02 -6.76E-02 -5.06E-02
-4.70E-02
ene: -3.85E-02 -3.44E-02 -2.94E-02 -2.78E-02 -1.84E-02 -1.54E-02 -5.27E-03
-2.47E-03
ene: 2.82E-03 5.05E-03 9.91E-03 1.26E-02 1.61E-02 1.81E-02 2.70E-02
2.99E-02
ene: 6.73E-02 7.80E-02 1.18E-01 1.36E-01 1.55E-01 1.72E-01 2.00E-01
2.02E-01
ene: 2.74E-01 2.78E-01 3.03E-01 3.36E-01 3.71E-01 3.93E-01 4.19E-01
4.33E-01
res: 9.09E-08 2.71E-05 1.86E-06 6.08E-05 9.13E-05 2.93E-05 1.98E-03
3.30E-04
res: 4.58E-03 2.62E-03 5.42E-03 1.92E-03 5.80E-04 1.06E-03 8.00E-04
1.11E-04
res: 4.52E-03 3.23E-03 9.93E-05 9.84E-04 7.57E-04 1.60E-04 4.63E-05
4.48E-04
res: 9.57E-05 7.36E-05 3.97E-05 1.02E-04 8.19E-06 5.26E-06 2.04E-06
1.35E-06
res: 2.03E-04 1.92E-03 8.54E-06 3.63E-06 1.93E-03 7.18E-04 6.04E-02
8.07E-02
ene: -2.74E-01 -2.55E-01 -1.95E-01 -1.81E-01 -7.18E-02 -6.76E-02 -5.06E-02
-4.70E-02
ene: -3.85E-02 -3.44E-02 -2.94E-02 -2.78E-02 -1.84E-02 -1.54E-02 -5.27E-03
-2.47E-03
ene: 2.82E-03 5.05E-03 9.91E-03 1.26E-02 1.61E-02 1.81E-02 2.70E-02
2.99E-02
ene: 6.73E-02 7.80E-02 1.18E-01 1.36E-01 1.55E-01 1.72E-01 2.00E-01
2.02E-01
ene: 2.74E-01 2.78E-01 3.03E-01 3.36E-01 3.71E-01 3.93E-01 4.19E-01
4.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13536
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7386E-01 -2.5527E-01 -1.9523E-01 -1.8065E-01 -7.1784E-02 -6.7636E-02
-5.0626E-02 -4.6986E-02 -3.8511E-02 -3.4380E-02 -2.9394E-02 -2.7778E-02
-1.8447E-02 -1.5387E-02 -5.2691E-03 -2.4707E-03 2.8195E-03 5.0470E-03
9.9081E-03 1.2597E-02 1.6102E-02 1.8115E-02 2.6965E-02 2.9890E-02
6.7263E-02 7.7975E-02 1.1825E-01 1.3570E-01 1.5500E-01 1.7221E-01
1.9974E-01 2.0249E-01 2.7392E-01 2.7830E-01 3.0257E-01 3.3578E-01
3.7052E-01 3.9310E-01 4.1911E-01 4.3335E-01

Non-SCF iterations; k pt # 41 k= 0.06250 0.31250 0.31250 band
residuals:
res: 2.81E-04 1.24E-03 1.03E-03 1.51E-02 1.40E-02 1.21E-02 4.05E-02
1.04E-01
res: 1.68E-02 1.00E-01 6.62E-01 6.57E-01 2.28E-01 8.31E-02 2.23E-01
8.72E-01
res: 1.27E+00 1.23E+00 1.32E+00 5.27E-02 6.53E-01 1.80E-01 3.41E-01
5.40E-02
res: 2.43E+00 1.00E+00 1.56E+00 1.69E+00 2.74E-02 4.92E-02 1.76E+00
1.90E+00
res: 8.84E-01 2.54E-01 3.13E-02 1.23E-01 1.70E-01 6.92E-02 8.56E-03
2.18E-04
ene: -2.79E-01 -2.22E-01 -1.40E-01 -1.34E-01 -9.07E-02 -8.37E-02 -7.04E-02
-5.15E-02
ene: -4.59E-02 -3.15E-02 -3.06E-02 -2.35E-02 -1.91E-02 -1.23E-02 -7.26E-03
-5.74E-03
ene: -4.00E-03 1.02E-03 6.82E-03 1.67E-02 1.91E-02 2.32E-02 3.19E-02
3.44E-02
ene: 5.33E-02 6.36E-02 7.00E-02 9.00E-02 9.86E-02 1.57E-01 2.06E-01
2.12E-01
ene: 2.33E-01 2.54E-01 2.75E-01 3.02E-01 3.27E-01 3.77E-01 4.26E-01
4.35E-01
res: 1.50E-08 2.95E-07 3.06E-07 3.89E-06 2.48E-06 2.72E-06 1.78E-05
2.40E-05
res: 3.25E-05 1.33E-03 3.47E-05 1.51E-03 8.91E-06 1.86E-04 1.77E-03
1.94E-04
res: 3.67E-04 1.08E-03 9.35E-04 4.40E-06 5.77E-07 2.96E-06 2.66E-07
8.12E-07
res: 3.20E-04 3.37E-04 1.22E-04 7.35E-05 2.65E-07 9.82E-08 1.20E-05
1.02E-06
res: 6.03E-05 2.74E-05 4.22E-06 1.18E-04 2.42E-05 1.39E-04 9.72E-04
1.98E-05
ene: -2.79E-01 -2.22E-01 -1.40E-01 -1.34E-01 -9.07E-02 -8.37E-02 -7.04E-02
-5.15E-02
ene: -4.59E-02 -3.15E-02 -3.06E-02 -2.35E-02 -1.91E-02 -1.23E-02 -7.26E-03
-5.74E-03
ene: -4.00E-03 1.01E-03 6.82E-03 1.67E-02 1.91E-02 2.32E-02 3.19E-02
3.44E-02
ene: 5.33E-02 6.36E-02 7.00E-02 9.00E-02 9.86E-02 1.57E-01 2.06E-01
2.12E-01
ene: 2.33E-01 2.54E-01 2.75E-01 3.02E-01 3.27E-01 3.77E-01 4.26E-01
4.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13548
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7875E-01 -2.2248E-01 -1.4043E-01 -1.3429E-01 -9.0733E-02 -8.3651E-02
-7.0397E-02 -5.1489E-02 -4.5945E-02 -3.1495E-02 -3.0606E-02 -2.3513E-02
-1.9150E-02 -1.2339E-02 -7.2639E-03 -5.7388E-03 -4.0040E-03 1.0133E-03
6.8186E-03 1.6698E-02 1.9057E-02 2.3227E-02 3.1888E-02 3.4380E-02
5.3284E-02 6.3561E-02 6.9998E-02 8.9959E-02 9.8607E-02 1.5726E-01
2.0608E-01 2.1231E-01 2.3267E-01 2.5447E-01 2.7496E-01 3.0219E-01
3.2660E-01 3.7684E-01 4.2577E-01 4.3482E-01

Non-SCF iterations; k pt # 42 k= 0.18750 0.31250 0.31250 band
residuals:
res: 2.73E+00 8.19E-02 1.38E+00 4.97E+01 4.70E+01 8.61E+01 4.78E+00
5.43E+01
res: 1.06E+01 8.24E+00 6.43E-01 1.39E+01 1.38E-01 5.65E+01 5.70E+01
1.38E+01
res: 2.26E+02 8.14E+01 9.98E+01 4.54E+01 1.25E+03 7.37E+01 1.45E+02
8.23E+01
res: 2.82E+01 8.09E+00 1.49E+02 1.36E+02 2.15E+02 4.56E+02 2.02E+02
4.10E+02
res: 9.98E+01 1.35E+02 1.51E+02 9.49E+01 9.31E+01 2.86E+01 8.25E+00
3.86E-01
ene: -2.73E-01 -2.20E-01 -1.53E-01 -1.42E-01 -9.30E-02 -8.33E-02 -6.62E-02
-5.35E-02
ene: -4.41E-02 -3.14E-02 -2.78E-02 -2.31E-02 -2.21E-02 -1.68E-02 -8.21E-03
-4.74E-03
ene: -1.20E-03 1.59E-03 7.24E-03 1.74E-02 1.83E-02 2.32E-02 2.88E-02
3.45E-02
ene: 4.47E-02 6.77E-02 7.98E-02 9.78E-02 1.06E-01 1.62E-01 1.90E-01
2.00E-01
ene: 2.37E-01 2.81E-01 2.92E-01 3.27E-01 3.40E-01 3.54E-01 4.02E-01
4.36E-01
res: 5.04E-05 1.22E-05 8.39E-04 1.35E-03 1.54E-02 3.54E-02 1.07E-02
3.75E-02
res: 2.52E-03 1.96E-02 5.01E-01 7.22E-04 3.19E-02 1.74E-02 7.39E-01
4.82E-01
res: 4.65E-03 3.12E-01 1.08E-03 3.34E-01 2.39E-01 4.16E+00 2.18E-01
1.06E-01
res: 1.29E+00 2.93E+00 1.04E-01 7.02E-03 2.67E-02 4.87E-03 1.64E-03
4.06E-04
res: 6.56E-04 9.34E-03 2.81E-01 3.22E-01 1.75E+00 1.10E+00 1.77E+00
5.87E-01
ene: -2.73E-01 -2.20E-01 -1.53E-01 -1.42E-01 -9.30E-02 -8.33E-02 -6.62E-02
-5.35E-02
ene: -4.41E-02 -3.14E-02 -2.78E-02 -2.31E-02 -2.21E-02 -1.68E-02 -8.23E-03
-4.74E-03
ene: -1.21E-03 1.59E-03 7.23E-03 1.74E-02 1.82E-02 2.31E-02 2.87E-02
3.45E-02
ene: 4.47E-02 6.77E-02 7.98E-02 9.78E-02 1.06E-01 1.62E-01 1.90E-01
2.00E-01
ene: 2.37E-01 2.81E-01 2.92E-01 3.27E-01 3.40E-01 3.54E-01 4.02E-01
4.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13560
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.7291E-01 -2.1995E-01 -1.5306E-01 -1.4184E-01 -9.2953E-02 -8.3255E-02
-6.6194E-02 -5.3534E-02 -4.4070E-02 -3.1439E-02 -2.7768E-02 -2.3127E-02
-2.2110E-02 -1.6792E-02 -8.2262E-03 -4.7413E-03 -1.2071E-03 1.5872E-03
7.2345E-03 1.7379E-02 1.8210E-02 2.3141E-02 2.8734E-02 3.4509E-02
4.4673E-02 6.7702E-02 7.9779E-02 9.7825E-02 1.0594E-01 1.6185E-01
1.8979E-01 1.9985E-01 2.3711E-01 2.8107E-01 2.9152E-01 3.2729E-01
3.4009E-01 3.5358E-01 4.0207E-01 4.3598E-01

Non-SCF iterations; k pt # 43 k= 0.31250 0.31250 0.31250 band
residuals:
res: 2.07E-04 1.66E-04 3.65E-04 3.03E-03 5.32E-03 5.82E-03 7.11E-03
1.55E-03
res: 7.79E-04 1.55E-02 4.25E-02 1.13E-01 1.03E-01 1.42E-01 6.08E-02
3.34E-02
res: 1.80E-01 6.29E-02 8.46E-02 9.35E-03 3.66E-01 3.65E-02 9.42E-02
8.16E-02
res: 1.90E-01 1.51E-01 4.26E-03 8.73E-03 1.79E-03 7.74E-02 1.72E-02
5.61E-02
res: 6.75E-02 1.38E-03 4.70E-02 6.60E-03 6.81E-03 3.09E-02 1.90E-04
5.22E-04
ene: -2.62E-01 -2.19E-01 -1.70E-01 -1.49E-01 -9.63E-02 -8.48E-02 -6.32E-02
-5.23E-02
ene: -4.59E-02 -3.20E-02 -2.53E-02 -2.33E-02 -2.18E-02 -1.83E-02 -8.96E-03
-2.33E-03
ene: 8.72E-04 2.39E-03 8.25E-03 1.41E-02 1.88E-02 2.15E-02 2.63E-02
3.16E-02
ene: 4.46E-02 6.41E-02 8.72E-02 9.60E-02 1.26E-01 1.66E-01 1.88E-01
1.98E-01
ene: 2.52E-01 3.01E-01 3.12E-01 3.21E-01 3.46E-01 3.74E-01 3.90E-01
4.12E-01
res: 1.34E-07 2.55E-09 1.76E-07 5.63E-07 2.62E-06 3.25E-06 7.37E-06
1.74E-06
res: 2.14E-06 7.07E-05 5.07E-06 1.61E-04 8.64E-06 4.09E-05 3.48E-05
9.17E-07
res: 1.15E-06 1.63E-04 8.64E-06 1.83E-06 6.30E-07 4.10E-07 5.49E-07
2.43E-06
res: 3.41E-07 1.75E-05 1.73E-07 3.35E-07 3.97E-07 2.17E-07 3.22E-07
2.28E-07
res: 3.68E-07 1.27E-06 1.51E-06 3.07E-06 4.29E-07 1.28E-05 1.12E-04
1.70E-04
ene: -2.62E-01 -2.19E-01 -1.70E-01 -1.49E-01 -9.63E-02 -8.48E-02 -6.32E-02
-5.23E-02
ene: -4.59E-02 -3.20E-02 -2.53E-02 -2.33E-02 -2.18E-02 -1.83E-02 -8.96E-03
-2.33E-03
ene: 8.69E-04 2.38E-03 8.24E-03 1.41E-02 1.88E-02 2.15E-02 2.63E-02
3.16E-02
ene: 4.46E-02 6.41E-02 8.72E-02 9.60E-02 1.26E-01 1.66E-01 1.88E-01
1.98E-01
ene: 2.52E-01 3.01E-01 3.12E-01 3.21E-01 3.46E-01 3.73E-01 3.90E-01
4.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13572
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.6165E-01 -2.1928E-01 -1.6983E-01 -1.4934E-01 -9.6263E-02 -8.4833E-02
-6.3182E-02 -5.2271E-02 -4.5928E-02 -3.2000E-02 -2.5323E-02 -2.3282E-02
-2.1794E-02 -1.8281E-02 -8.9581E-03 -2.3329E-03 8.6931E-04 2.3831E-03
8.2435E-03 1.4147E-02 1.8773E-02 2.1461E-02 2.6278E-02 3.1629E-02
4.4626E-02 6.4086E-02 8.7151E-02 9.6021E-02 1.2639E-01 1.6623E-01
1.8760E-01 1.9813E-01 2.5181E-01 3.0125E-01 3.1175E-01 3.2149E-01
3.4638E-01 3.7348E-01 3.8991E-01 4.1163E-01

Non-SCF iterations; k pt # 44 k= 0.43750 0.31250 0.31250 band
residuals:
res: 1.78E-04 4.29E-04 3.24E-04 3.75E-04 9.81E-04 1.30E-03 4.18E-03
6.37E-03
res: 7.19E-03 2.03E-02 1.45E-02 1.52E-01 9.63E-03 1.12E-02 7.87E-02
4.66E-02
res: 5.13E-02 4.95E-02 6.08E-02 5.10E-02 5.23E-02 2.58E-02 3.26E-01
2.25E-01
res: 5.48E-02 2.26E-02 1.67E-02 2.78E-02 2.30E-02 3.48E-02 3.44E-02
1.30E-02
res: 3.05E-03 2.69E-02 3.71E-03 6.32E-03 5.18E-04 4.13E-03 7.93E-04
1.07E-03
ene: -2.46E-01 -2.29E-01 -1.72E-01 -1.61E-01 -9.42E-02 -8.93E-02 -6.06E-02
-5.61E-02
ene: -4.22E-02 -3.67E-02 -2.66E-02 -2.58E-02 -1.72E-02 -1.34E-02 -7.81E-03
-8.44E-04
ene: 1.46E-03 4.25E-03 8.17E-03 1.07E-02 1.78E-02 1.84E-02 2.70E-02
2.90E-02
ene: 4.96E-02 5.70E-02 8.95E-02 9.23E-02 1.42E-01 1.53E-01 2.08E-01
2.23E-01
ene: 2.62E-01 2.77E-01 3.13E-01 3.34E-01 3.46E-01 3.63E-01 3.98E-01
4.13E-01
res: 3.68E-09 7.82E-07 7.14E-07 2.47E-07 1.62E-07 9.28E-07 2.72E-06
2.94E-06
res: 2.71E-05 3.24E-05 1.11E-04 6.44E-06 4.36E-06 1.40E-05 1.60E-05
1.85E-05
res: 1.89E-05 1.91E-05 1.46E-05 8.51E-07 5.08E-07 9.85E-07 6.71E-07
1.77E-06
res: 7.50E-07 2.24E-07 3.39E-07 1.12E-06 2.19E-07 2.31E-07 7.22E-07
3.15E-07
res: 8.33E-07 5.02E-06 2.33E-07 8.40E-07 1.87E-06 4.05E-06 2.67E-05
4.73E-05
ene: -2.46E-01 -2.29E-01 -1.72E-01 -1.61E-01 -9.42E-02 -8.93E-02 -6.06E-02
-5.61E-02
ene: -4.22E-02 -3.67E-02 -2.66E-02 -2.58E-02 -1.72E-02 -1.34E-02 -7.81E-03
-8.45E-04
ene: 1.46E-03 4.24E-03 8.17E-03 1.07E-02 1.78E-02 1.84E-02 2.70E-02
2.90E-02
ene: 4.96E-02 5.70E-02 8.95E-02 9.23E-02 1.42E-01 1.53E-01 2.08E-01
2.23E-01
ene: 2.62E-01 2.77E-01 3.13E-01 3.34E-01 3.46E-01 3.63E-01 3.98E-01
4.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13584
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.4606E-01 -2.2922E-01 -1.7166E-01 -1.6140E-01 -9.4224E-02 -8.9286E-02
-6.0553E-02 -5.6093E-02 -4.2204E-02 -3.6664E-02 -2.6575E-02 -2.5792E-02
-1.7168E-02 -1.3431E-02 -7.8085E-03 -8.4529E-04 1.4580E-03 4.2442E-03
8.1706E-03 1.0657E-02 1.7805E-02 1.8422E-02 2.6962E-02 2.9024E-02
4.9600E-02 5.6970E-02 8.9491E-02 9.2299E-02 1.4203E-01 1.5266E-01
2.0835E-01 2.2304E-01 2.6194E-01 2.7714E-01 3.1262E-01 3.3439E-01
3.4607E-01 3.6326E-01 3.9761E-01 4.1269E-01

Non-SCF iterations; k pt # 45 k= 0.06250 0.43750 0.31250 band
residuals:
res: 1.75E-02 4.22E-02 1.44E-01 6.27E-01 9.04E-01 1.64E+00 2.78E-01
1.30E+00
res: 7.17E-01 2.36E+00 3.00E+00 8.50E-01 7.66E+00 1.27E+01 2.42E-02
4.97E-02
res: 6.73E+00 8.99E+00 2.44E-02 1.25E+01 1.62E+01 1.94E+00 5.79E+00
6.64E+00
res: 6.87E+00 1.18E+01 6.98E+00 1.07E+01 6.87E+00 1.36E+01 1.66E+01
1.27E+01
res: 5.58E+00 4.53E+00 6.88E+00 2.25E+00 1.59E+00 6.15E-01 1.46E+00
3.20E-02
ene: -2.36E-01 -1.87E-01 -1.83E-01 -1.48E-01 -9.58E-02 -9.39E-02 -6.17E-02
-4.84E-02
ene: -4.55E-02 -3.59E-02 -2.70E-02 -2.39E-02 -1.66E-02 -1.15E-02 -4.19E-03
-1.22E-03
ene: 1.08E-03 6.77E-03 1.83E-02 1.88E-02 2.35E-02 2.65E-02 3.07E-02
3.80E-02
ene: 4.35E-02 5.05E-02 5.76E-02 6.53E-02 1.12E-01 1.27E-01 1.80E-01
1.98E-01
ene: 2.10E-01 2.17E-01 2.91E-01 3.20E-01 3.37E-01 3.44E-01 3.72E-01
3.85E-01
res: 6.90E-06 7.58E-05 5.03E-05 5.69E-05 3.65E-06 7.78E-04 9.47E-04
4.39E-05
res: 1.80E-02 2.02E-04 1.57E-02 1.77E-02 1.67E-02 1.73E-02 1.50E-02
4.18E-03
res: 5.37E-03 7.74E-03 3.68E-05 2.15E-04 8.17E-03 2.10E-03 8.31E-04
8.38E-04
res: 4.21E-03 3.44E-04 1.61E-05 2.63E-06 2.28E-04 2.96E-04 3.31E-05
3.31E-05
res: 7.16E-06 2.20E-05 2.95E-03 4.65E-05 8.23E-04 1.19E-04 3.48E-03
4.24E-03
ene: -2.36E-01 -1.87E-01 -1.83E-01 -1.48E-01 -9.58E-02 -9.39E-02 -6.17E-02
-4.84E-02
ene: -4.55E-02 -3.59E-02 -2.70E-02 -2.39E-02 -1.66E-02 -1.15E-02 -4.19E-03
-1.22E-03
ene: 1.08E-03 6.76E-03 1.83E-02 1.88E-02 2.35E-02 2.65E-02 3.07E-02
3.80E-02
ene: 4.35E-02 5.05E-02 5.76E-02 6.53E-02 1.12E-01 1.27E-01 1.80E-01
1.98E-01
ene: 2.10E-01 2.17E-01 2.91E-01 3.20E-01 3.37E-01 3.44E-01 3.72E-01
3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13596
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.3591E-01 -1.8705E-01 -1.8336E-01 -1.4839E-01 -9.5757E-02 -9.3911E-02
-6.1671E-02 -4.8418E-02 -4.5478E-02 -3.5949E-02 -2.7028E-02 -2.3858E-02
-1.6611E-02 -1.1454E-02 -4.1919E-03 -1.2189E-03 1.0813E-03 6.7641E-03
1.8312E-02 1.8826E-02 2.3466E-02 2.6526E-02 3.0659E-02 3.7994E-02
4.3492E-02 5.0541E-02 5.7641E-02 6.5295E-02 1.1192E-01 1.2739E-01
1.8030E-01 1.9751E-01 2.0981E-01 2.1746E-01 2.9056E-01 3.2013E-01
3.3712E-01 3.4357E-01 3.7201E-01 3.8484E-01

Non-SCF iterations; k pt # 46 k= 0.18750 0.43750 0.31250 band
residuals:
res: 2.17E-04 1.71E-03 1.65E-03 5.43E-03 1.00E-02 3.43E-03 2.08E-03
8.04E-03
res: 9.11E-03 3.98E-02 9.96E-02 1.01E-01 4.64E-02 1.04E-01 2.27E-01
4.63E-01
res: 1.47E-01 2.99E-01 2.87E-01 2.32E-01 5.30E-01 9.58E-02 5.96E-01
1.45E-01
res: 2.89E-01 4.00E-01 5.45E-02 3.39E-01 1.50E-01 8.67E-02 3.18E-02
1.53E-02
res: 2.02E-02 9.24E-02 1.96E-02 1.37E-01 3.81E-03 6.40E-03 1.30E-03
5.23E-03
ene: -2.31E-01 -1.85E-01 -1.80E-01 -1.51E-01 -1.03E-01 -9.72E-02 -6.45E-02
-5.53E-02
ene: -4.25E-02 -3.25E-02 -2.66E-02 -2.26E-02 -1.98E-02 -1.62E-02 -5.79E-03
-2.49E-03
ene: 1.08E-03 7.52E-03 1.63E-02 1.92E-02 2.48E-02 2.54E-02 3.10E-02
3.46E-02
ene: 3.76E-02 4.50E-02 5.10E-02 6.21E-02 1.25E-01 1.53E-01 1.89E-01
2.14E-01
ene: 2.21E-01 2.34E-01 2.71E-01 3.00E-01 3.39E-01 3.69E-01 3.82E-01
4.15E-01
res: 9.97E-09 2.24E-06 3.67E-07 1.13E-06 1.14E-06 2.23E-06 3.56E-06
1.21E-05
res: 1.15E-05 1.16E-04 9.57E-05 1.01E-04 4.49E-05 1.89E-04 4.26E-04
3.37E-04
res: 1.42E-04 9.27E-05 5.33E-05 6.38E-06 1.33E-05 2.51E-06 1.82E-05
4.55E-05
res: 1.16E-04 5.21E-05 8.96E-07 1.11E-05 1.92E-06 5.06E-07 3.65E-07
4.10E-07
res: 8.65E-07 1.83E-07 8.33E-06 1.03E-05 3.54E-07 5.91E-06 5.70E-07
1.01E-03
ene: -2.31E-01 -1.85E-01 -1.80E-01 -1.51E-01 -1.03E-01 -9.72E-02 -6.45E-02
-5.53E-02
ene: -4.25E-02 -3.25E-02 -2.66E-02 -2.26E-02 -1.98E-02 -1.62E-02 -5.79E-03
-2.49E-03
ene: 1.08E-03 7.52E-03 1.63E-02 1.92E-02 2.48E-02 2.54E-02 3.10E-02
3.46E-02
ene: 3.76E-02 4.50E-02 5.10E-02 6.21E-02 1.25E-01 1.53E-01 1.89E-01
2.14E-01
ene: 2.21E-01 2.34E-01 2.71E-01 3.00E-01 3.39E-01 3.69E-01 3.82E-01
4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13608
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.3066E-01 -1.8483E-01 -1.8037E-01 -1.5098E-01 -1.0312E-01 -9.7235E-02
-6.4515E-02 -5.5320E-02 -4.2530E-02 -3.2486E-02 -2.6586E-02 -2.2616E-02
-1.9801E-02 -1.6221E-02 -5.7940E-03 -2.4874E-03 1.0789E-03 7.5222E-03
1.6284E-02 1.9176E-02 2.4800E-02 2.5351E-02 3.0952E-02 3.4636E-02
3.7584E-02 4.4966E-02 5.0964E-02 6.2068E-02 1.2519E-01 1.5336E-01
1.8904E-01 2.1379E-01 2.2087E-01 2.3430E-01 2.7134E-01 2.9969E-01
3.3884E-01 3.6927E-01 3.8176E-01 4.1519E-01

Non-SCF iterations; k pt # 47 k= 0.31250 0.43750 0.31250 band
residuals:
res: 2.80E+00 1.98E+01 3.16E+01 6.16E+00 1.95E+01 7.92E+00 3.19E+01
2.39E+01
res: 7.80E+00 3.80E+02 4.07E+02 5.78E+01 2.48E+01 8.58E+01 1.05E+02
2.99E+01
res: 5.89E+01 7.75E+02 1.78E+00 4.36E+00 1.69E+02 1.91E+02 8.83E+01
8.97E+01
res: 1.49E+03 1.06E+02 1.86E+02 1.90E+01 2.03E+02 3.94E+02 1.76E+02
1.75E+02
res: 1.70E+02 1.38E+02 2.53E+02 7.82E+02 1.40E+02 1.56E+02 2.63E+01
1.64E-01
ene: -2.21E-01 -1.85E-01 -1.74E-01 -1.56E-01 -1.10E-01 -9.99E-02 -7.50E-02
-6.70E-02
ene: -3.66E-02 -3.02E-02 -2.42E-02 -2.36E-02 -2.15E-02 -1.84E-02 -6.42E-03
-9.77E-04
ene: 1.66E-04 5.35E-03 1.45E-02 1.96E-02 2.14E-02 2.64E-02 2.66E-02
3.24E-02
ene: 3.39E-02 4.02E-02 4.83E-02 5.64E-02 1.46E-01 1.78E-01 2.06E-01
2.17E-01
ene: 2.36E-01 2.64E-01 2.75E-01 2.96E-01 3.55E-01 3.63E-01 3.98E-01
4.05E-01
res: 1.32E-03 1.88E-03 3.82E-03 1.60E-03 4.40E-03 1.91E-03 9.10E-06
8.69E-04
res: 5.42E-03 6.80E-02 2.26E-02 2.01E-01 3.69E-02 4.17E-01 3.84E-01
1.26E+00
res: 5.47E-02 2.77E+00 2.39E-01 7.31E-03 8.41E-01 2.55E+00 6.83E-01
8.67E-03
res: 3.67E-01 5.11E-03 2.37E-02 2.45E+00 7.93E+00 1.44E-01 1.13E+00
1.85E-01
res: 3.39E+00 2.83E+00 3.05E-01 8.08E-01 1.03E+01 1.46E+01 4.69E+01
1.34E+01
ene: -2.21E-01 -1.85E-01 -1.74E-01 -1.56E-01 -1.10E-01 -9.99E-02 -7.50E-02
-6.70E-02
ene: -3.66E-02 -3.03E-02 -2.42E-02 -2.36E-02 -2.16E-02 -1.84E-02 -6.44E-03
-1.00E-03
ene: 1.42E-04 5.24E-03 1.44E-02 1.96E-02 2.13E-02 2.63E-02 2.65E-02
3.24E-02
ene: 3.39E-02 4.01E-02 4.83E-02 5.64E-02 1.46E-01 1.78E-01 2.06E-01
2.17E-01
ene: 2.36E-01 2.64E-01 2.75E-01 2.96E-01 3.55E-01 3.63E-01 3.98E-01
4.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13620
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.2070E-01 -1.8536E-01 -1.7387E-01 -1.5618E-01 -1.0984E-01 -9.9873E-02
-7.4981E-02 -6.7030E-02 -3.6648E-02 -3.0332E-02 -2.4218E-02 -2.3608E-02
-2.1569E-02 -1.8400E-02 -6.4375E-03 -9.9964E-04 1.4185E-04 5.2435E-03
1.4430E-02 1.9561E-02 2.1341E-02 2.6343E-02 2.6526E-02 3.2385E-02
3.3865E-02 4.0130E-02 4.8285E-02 5.6386E-02 1.4589E-01 1.7819E-01
2.0639E-01 2.1686E-01 2.3608E-01 2.6436E-01 2.7523E-01 2.9641E-01
3.5486E-01 3.6262E-01 3.9779E-01 4.0464E-01

Non-SCF iterations; k pt # 48 k= 0.43750 0.43750 0.31250 band
residuals:
res: 2.42E+01 1.60E+01 1.38E+01 2.69E+01 1.54E+01 1.33E+01 8.17E+02
4.31E+00
res: 2.10E+02 2.89E+02 5.24E+02 2.89E+02 3.87E+03 1.87E+03 1.13E+03
1.29E+03
res: 1.83E+02 2.32E+02 2.99E+02 1.90E+01 1.04E+00 1.12E+02 1.26E+00
3.18E+00
res: 4.22E+01 2.13E+03 2.77E+04 6.93E+01 2.98E+02 2.64E+02 2.01E+03
5.57E+02
res: 3.81E+02 6.65E+02 2.46E+02 2.16E+02 6.15E+01 5.17E+00 1.95E+02
8.11E+01
ene: -2.07E-01 -1.94E-01 -1.67E-01 -1.61E-01 -1.10E-01 -1.04E-01 -8.26E-02
-7.79E-02
ene: -3.31E-02 -3.06E-02 -2.65E-02 -2.62E-02 -1.55E-02 -1.18E-02 -9.80E-03
-4.09E-03
ene: 3.72E-03 5.56E-03 9.56E-03 1.33E-02 2.21E-02 2.32E-02 2.87E-02
3.14E-02
ene: 3.41E-02 3.62E-02 4.93E-02 5.19E-02 1.65E-01 1.84E-01 2.03E-01
2.25E-01
ene: 2.56E-01 2.81E-01 3.05E-01 3.23E-01 3.44E-01 3.66E-01 3.84E-01
3.87E-01
res: 1.20E-02 1.58E-02 4.90E-03 5.50E-03 1.21E-05 8.63E-06 1.26E+00
2.99E-02
res: 1.11E+00 2.03E-02 1.03E-02 4.09E-01 1.03E-01 1.91E+00 6.81E-01
3.02E-03
res: 9.48E-01 4.97E+00 1.09E-01 1.17E-02 1.35E-01 8.75E-05 2.71E+00
2.92E-01
res: 1.63E+00 1.12E+00 1.39E+01 2.89E+00 6.15E+00 2.40E-02 3.35E-03
9.30E-01
res: 8.03E+00 4.70E-02 2.24E+01 4.13E+01 3.79E+01 3.50E+01 1.13E+01
2.13E+02
ene: -2.07E-01 -1.94E-01 -1.67E-01 -1.61E-01 -1.10E-01 -1.04E-01 -8.26E-02
-7.79E-02
ene: -3.31E-02 -3.06E-02 -2.65E-02 -2.62E-02 -1.56E-02 -1.19E-02 -9.82E-03
-4.17E-03
ene: 3.49E-03 5.53E-03 9.54E-03 1.33E-02 2.20E-02 2.32E-02 2.87E-02
3.13E-02
ene: 3.41E-02 3.61E-02 4.92E-02 5.19E-02 1.65E-01 1.84E-01 2.03E-01
2.25E-01
ene: 2.56E-01 2.81E-01 3.05E-01 3.23E-01 3.44E-01 3.66E-01 3.84E-01
3.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13632
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-2.0738E-01 -1.9369E-01 -1.6653E-01 -1.6095E-01 -1.0995E-01 -1.0354E-01
-8.2574E-02 -7.7901E-02 -3.3077E-02 -3.0647E-02 -2.6547E-02 -2.6225E-02
-1.5633E-02 -1.1870E-02 -9.8205E-03 -4.1662E-03 3.4894E-03 5.5349E-03
9.5357E-03 1.3288E-02 2.2012E-02 2.3230E-02 2.8680E-02 3.1347E-02
3.4067E-02 3.6109E-02 4.9234E-02 5.1933E-02 1.6467E-01 1.8392E-01
2.0281E-01 2.2532E-01 2.5588E-01 2.8134E-01 3.0483E-01 3.2317E-01
3.4431E-01 3.6632E-01 3.8425E-01 3.8654E-01

Non-SCF iterations; k pt # 49 k= 0.06250 0.06250 0.43750 band
residuals:
res: 1.27E-04 1.27E-04 2.68E-04 3.64E-04 3.55E-04 4.08E-04 5.00E-04
1.19E-03
res: 9.70E-04 1.88E-03 8.18E-04 2.71E-03 9.45E-04 6.35E-04 1.16E-03
1.02E-03
res: 8.82E-04 1.18E-03 2.09E-03 6.36E-04 1.17E-03 1.38E-03 6.08E-04
2.11E-03
res: 7.43E-04 7.30E-04 5.40E-04 7.11E-04 5.68E-04 6.25E-04 1.44E-03
1.52E-03
res: 3.52E-04 4.43E-04 3.38E-04 4.88E-04 5.78E-04 3.56E-04 2.03E-04
2.18E-04
ene: -3.08E-01 -2.87E-01 -1.43E-01 -1.35E-01 -1.04E-01 -8.96E-02 -4.78E-02
-4.50E-02
ene: -3.15E-02 -3.00E-02 -2.82E-02 -2.70E-02 -1.58E-02 -1.31E-02 -1.07E-02
-8.06E-03
ene: -2.85E-03 -1.21E-03 9.48E-03 1.12E-02 2.12E-02 2.58E-02 2.79E-02
3.66E-02
ene: 6.18E-02 6.61E-02 9.50E-02 1.32E-01 1.50E-01 1.75E-01 2.55E-01
2.75E-01
ene: 3.07E-01 3.17E-01 3.29E-01 3.48E-01 3.59E-01 3.73E-01 3.84E-01
3.97E-01
res: 1.02E-09 8.46E-10 1.04E-08 1.51E-08 5.88E-09 5.31E-09 1.06E-07
1.65E-06
res: 1.20E-07 1.19E-07 3.27E-07 7.76E-07 2.85E-07 2.85E-07 2.67E-07
3.05E-07
res: 1.60E-07 1.62E-07 3.14E-07 3.49E-07 3.40E-07 3.35E-07 5.15E-07
3.26E-07
res: 1.98E-07 2.14E-07 5.81E-08 3.28E-08 3.32E-08 4.10E-08 6.75E-07
8.58E-07
res: 6.42E-07 1.01E-06 4.13E-07 1.41E-06 2.30E-06 2.15E-06 1.30E-06
3.49E-06
ene: -3.08E-01 -2.87E-01 -1.43E-01 -1.35E-01 -1.04E-01 -8.96E-02 -4.78E-02
-4.50E-02
ene: -3.15E-02 -3.00E-02 -2.82E-02 -2.70E-02 -1.58E-02 -1.31E-02 -1.07E-02
-8.06E-03
ene: -2.86E-03 -1.22E-03 9.48E-03 1.12E-02 2.12E-02 2.58E-02 2.79E-02
3.66E-02
ene: 6.18E-02 6.61E-02 9.50E-02 1.32E-01 1.50E-01 1.75E-01 2.55E-01
2.75E-01
ene: 3.07E-01 3.17E-01 3.29E-01 3.48E-01 3.59E-01 3.73E-01 3.84E-01
3.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13644
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0791E-01 -2.8710E-01 -1.4324E-01 -1.3519E-01 -1.0398E-01 -8.9580E-02
-4.7830E-02 -4.4965E-02 -3.1515E-02 -3.0011E-02 -2.8246E-02 -2.6969E-02
-1.5846E-02 -1.3103E-02 -1.0720E-02 -8.0622E-03 -2.8567E-03 -1.2155E-03
9.4771E-03 1.1170E-02 2.1168E-02 2.5813E-02 2.7906E-02 3.6608E-02
6.1807E-02 6.6067E-02 9.5035E-02 1.3176E-01 1.4954E-01 1.7477E-01
2.5528E-01 2.7452E-01 3.0700E-01 3.1675E-01 3.2854E-01 3.4834E-01
3.5859E-01 3.7261E-01 3.8382E-01 3.9699E-01

Non-SCF iterations; k pt # 50 k= 0.18750 0.06250 0.43750 band
residuals:
res: 1.51E-04 2.08E-04 2.45E-04 2.92E-04 3.50E-03 5.57E-04 1.04E-02
1.11E-03
res: 2.50E-01 2.58E-01 9.70E-02 3.18E-01 1.38E+00 1.55E-01 4.45E-02
1.18E+00
res: 1.74E+00 2.72E-02 9.75E-01 9.76E-02 7.13E-01 2.43E-02 3.01E-01
4.54E-01
res: 2.84E-02 3.50E-03 5.64E-02 1.60E-03 1.49E-03 2.48E-01 1.53E-03
2.78E-02
res: 2.31E-02 4.28E-02 2.52E-02 4.02E-02 6.93E-02 4.55E-04 1.81E-03
2.13E-04
ene: -3.02E-01 -2.82E-01 -1.74E-01 -1.61E-01 -8.04E-02 -7.29E-02 -5.08E-02
-4.61E-02
ene: -3.17E-02 -2.96E-02 -2.66E-02 -2.47E-02 -1.77E-02 -1.47E-02 -9.44E-03
-6.81E-03
ene: -2.02E-03 4.02E-04 9.37E-03 1.11E-02 2.12E-02 2.44E-02 2.73E-02
3.42E-02
ene: 7.63E-02 8.44E-02 9.79E-02 1.28E-01 1.58E-01 1.82E-01 2.41E-01
2.65E-01
ene: 2.86E-01 3.01E-01 3.23E-01 3.34E-01 3.66E-01 3.88E-01 3.98E-01
4.19E-01
res: 8.48E-10 1.96E-08 1.33E-08 2.92E-07 2.29E-06 1.40E-06 2.54E-05
6.76E-06
res: 1.79E-04 3.76E-04 1.43E-05 4.75E-05 1.43E-04 5.29E-07 9.25E-07
1.68E-04
res: 8.52E-04 8.14E-07 6.44E-04 2.10E-06 2.33E-06 6.01E-07 2.51E-07
1.14E-06
res: 4.80E-08 6.38E-07 3.11E-07 7.40E-07 1.11E-07 1.84E-06 9.74E-07
1.27E-06
res: 3.18E-05 9.85E-05 1.28E-04 3.58E-04 9.82E-05 4.54E-06 2.71E-04
3.91E-04
ene: -3.02E-01 -2.82E-01 -1.74E-01 -1.61E-01 -8.04E-02 -7.29E-02 -5.08E-02
-4.61E-02
ene: -3.17E-02 -2.96E-02 -2.66E-02 -2.47E-02 -1.77E-02 -1.48E-02 -9.44E-03
-6.82E-03
ene: -2.02E-03 3.99E-04 9.37E-03 1.11E-02 2.12E-02 2.44E-02 2.73E-02
3.42E-02
ene: 7.63E-02 8.44E-02 9.79E-02 1.28E-01 1.58E-01 1.82E-01 2.41E-01
2.65E-01
ene: 2.86E-01 3.01E-01 3.23E-01 3.34E-01 3.66E-01 3.88E-01 3.98E-01
4.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13656
eigenvalues (hartree) for 40 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.0194E-01 -2.8185E-01 -1.7426E-01 -1.6057E-01 -8.0401E-02 -7.2854E-02
-5.0776E-02 -4.6141E-02 -3.1709E-02 -2.9588E-02 -2.6610E-02 -2.4720E-02
-1.7669E-02 -1.4752E-02 -9.4420E-03 -6.8159E-03 -2.0224E-03 3.9950E-04
9.3664E-03 1.1054E-02 2.1211E-02 2.4415E-02 2.7304E-02 3.4235E-02
7.6256E-02 8.4433E-02 9.7942E-02 1.2776E-01 1.5769E-01 1.8155E-01
2.4112E-01 2.6513E-01 2.8621E-01 3.0078E-01 3.2329E-01 3.3408E-01
3.6577E-01 3.8805E-01 3.9792E-01 4.1946E-01
vtowfk : prtvol=0 or 1, do not print more k-points.

,Min el dens= 6.0329E-03 el/bohr^3 at reduced coord. 0.0125 0.2400 0.1889
,Max el dens= 1.1701E+00 el/bohr^3 at reduced coord. 0.9375 0.7600 0.8667

sphereboundary: BUG -
iloop,igb,mgb= 2 85 84
about to overwrite gbound.
Action : contact ABINIT group.

Delivered 1 WARNINGs and 2 COMMENTs to log file.

leave_new : decision taken to exit ...
FORTRAN STOP 1

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