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Re: [abinit-forum] warning in structural optimisation ?

From: Emmanuel Arras <emmanuel.arras@cea.fr>
To: forum@abinit.org
Subject: Re: [abinit-forum] warning in structural optimisation ?
Date: Wed, 12 Aug 2009 14:55:45 +0200

The WARNING is juste because I used a GGA-PBE pseudo, whereas you specify ixc 7 (LDA-PW) in your input file. The calculation is not physically consitent, but it doesn't matter for this issue. I join the same calculation with the LDA-PW pseudo.

The comments are about the boxcut which is not optimal (http://www.abinit.org/documentation/helpfiles/for-v5.6/input_variables/vargs.html#boxcutmin), but that's not a problem either.

The problem must come from your pseudo. Can you join your atompaw input?

hichem bouderba a écrit :

c83c8cd90908120023o72d8a7fcgd1f6702adb32b3aa@mail.gmail.com" type="cite">

2009/8/11 Emmanuel Arras <emmanuel.arras@cea.fr>

works fine for me :
abinit 5.8.3
pseudo proposed here http://www.wfu.edu/~natalie/papers/pwpaw/periodictable/atoms/Ca/index.html

what version of abinit are you using?
what pseudo?

5.8.3 is the one I am using, for the moment.

for the atomic dataset PAW : I have generated it with atompaw.

Calculation completed.
.Delivered 1 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 299.0 wall= 299.0

what about these warning and comments ?

-- 
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862

.Version 5.8.3 of ABINIT
.(sequential version, prepared for a x86_64_linux_gnu4.2 computer)

.Copyright (C) 1998-2009 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/COPYING 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/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Wed 12 Aug 2009.

- input file -> expl.in
- output file -> expl.out
- root for input files -> expl.in
- root for output files -> expl.out

Symmetries : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 17 xclevel =
1
lmnmax = 13 lnmax = 5 mband = 11 mffmem =
1
P mgfft = 30 mkmem = 70 mpssoang= 3 mpw =
1112
mqgrid = 3001 natom = 1 nfft = 27000 nkpt =
70
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 48 n1xccc = 1 ntypat = 1 occopt =
4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 58.804 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 13.067 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 8.0100000000E+00 8.0100000000E+00 8.0100000000E+00 Bohr
amu 4.00780000E+01
dilatmx 1.05000000E+00
ecut 1.80000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 3
ixc 7
kpt -2.50000000E-02 -2.50000000E-02 7.50000000E-02
-2.50000000E-02 -2.50000000E-02 1.75000000E-01
-2.50000000E-02 -2.50000000E-02 2.75000000E-01
-2.50000000E-02 -2.50000000E-02 3.75000000E-01
-2.50000000E-02 -2.50000000E-02 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 2.50000000E-02
-7.50000000E-02 -7.50000000E-02 2.25000000E-01
-2.50000000E-02 -1.25000000E-01 2.75000000E-01
-7.50000000E-02 -7.50000000E-02 3.25000000E-01
-2.50000000E-02 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -7.50000000E-02 4.25000000E-01
-2.50000000E-02 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 -4.75000000E-01
-2.50000000E-02 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -1.25000000E-01 7.50000000E-02
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -1.75000000E-01 4.25000000E-01
-2.50000000E-02 -2.25000000E-01 4.75000000E-01
-1.25000000E-01 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -1.75000000E-01 -4.75000000E-01
-2.50000000E-02 -2.25000000E-01 -4.25000000E-01
-1.25000000E-01 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 -3.75000000E-01
-7.50000000E-02 -2.75000000E-01 2.50000000E-02
-1.75000000E-01 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -1.75000000E-01 1.25000000E-01
-1.75000000E-01 -1.75000000E-01 -4.75000000E-01
-1.25000000E-01 -2.25000000E-01 -4.25000000E-01
-7.50000000E-02 -2.75000000E-01 -3.75000000E-01
-2.50000000E-02 -3.25000000E-01 -3.25000000E-01
-1.75000000E-01 -1.75000000E-01 -3.75000000E-01
-1.25000000E-01 -2.25000000E-01 -3.25000000E-01
-7.50000000E-02 -3.75000000E-01 2.50000000E-02
-1.75000000E-01 -2.75000000E-01 2.50000000E-02
-1.25000000E-01 -3.25000000E-01 7.50000000E-02
-2.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -2.25000000E-01 1.75000000E-01
-2.25000000E-01 -2.25000000E-01 -3.25000000E-01
-1.75000000E-01 -2.75000000E-01 -2.75000000E-01
-7.50000000E-02 -4.75000000E-01 2.50000000E-02
-1.75000000E-01 -3.75000000E-01 2.50000000E-02
-1.25000000E-01 -4.25000000E-01 7.50000000E-02
-2.75000000E-01 -2.75000000E-01 2.50000000E-02
-2.25000000E-01 -3.25000000E-01 7.50000000E-02
-1.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -3.25000000E-01 1.75000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 8.01000000E+01
kptrlatt 10 0 10 0 10 10 -10-10 0
P mkmem 70
natom 1
nband 11
ngfft 30 30 30
ngfftdg 54 54 54
nkpt 70
nstep 20
nsym 48
ntime 20
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optcell 1
pawecutdg 6.00000000E+01 Hartree
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-09 Hartree
tsmear 5.00000000E-03 Hartree
typat 1
useylm 1
wtk 0.00400 0.01200 0.01200 0.01200 0.01200 0.01200
0.00400 0.01200 0.01200 0.02400 0.01200 0.02400
0.01200 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.01200 0.02400 0.02400 0.01200 0.01200
0.02400 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.00400 0.01200 0.01200 0.02400 0.02400
0.02400 0.01200 0.02400 0.01200 0.00400 0.00400
0.01200 0.02400 0.02400 0.01200 0.02400 0.02400
0.01200 0.02400
outvar1 : prtvol=0, do not print more k-points.
znucl 20.00000

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

chkinp: Checking input parameters for consistency.

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

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= -4.0050000 4.0050000 4.0050000 G(1)= 0.0000000 0.1248439
0.1248439
R(2)= 4.0050000 -4.0050000 4.0050000 G(2)= 0.1248439 0.0000000
0.1248439
R(3)= 4.0050000 4.0050000 -4.0050000 G(3)= 0.1248439 0.1248439
0.0000000
Unit cell volume ucvol= 2.5696120E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees

Coarse grid specifications (used for wave-functions):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 19.845 => boxcut(ratio)= 2.15659

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 66.150 => boxcut(ratio)= 2.12618

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 20ca.paw_lda
- pspatm: opening atomic psp file 20ca.paw_lda
Paw atomic data for element Ca - Generated by AtomPAW (N. Holzwarth) +
AtomPAW2Abinit v3.1.1
20.00000 10.00000 20070430 znucl, zion, pspdat
7 7 2 0 766 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 1.90000000
4 radial meshes are used:
- mesh 1: r(i)=step*(i-1), size= 766 , step= 0.25000E-02
- mesh 2: r(i)=step*(i-1), size= 761 , step= 0.25000E-02
- mesh 3: r(i)=step*(i-1), size= 896 , step= 0.25000E-02
- mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
pspatm: atomic psp has been read and splines computed

1.26000913E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 11 bands with npw= 1058 for ikpt= 1
P newkpt: treating 11 bands with npw= 1074 for ikpt= 2
P newkpt: treating 11 bands with npw= 1076 for ikpt= 3
P newkpt: treating 11 bands with npw= 1080 for ikpt= 4
P newkpt: treating 11 bands with npw= 1086 for ikpt= 5
P newkpt: treating 11 bands with npw= 1077 for ikpt= 6
P newkpt: treating 11 bands with npw= 1073 for ikpt= 7
P newkpt: treating 11 bands with npw= 1074 for ikpt= 8
P newkpt: treating 11 bands with npw= 1082 for ikpt= 9
P newkpt: treating 11 bands with npw= 1084 for ikpt= 10
P newkpt: treating 11 bands with npw= 1086 for ikpt= 11
P newkpt: treating 11 bands with npw= 1082 for ikpt= 12
P newkpt: treating 11 bands with npw= 1088 for ikpt= 13
P newkpt: treating 11 bands with npw= 1089 for ikpt= 14
P newkpt: treating 11 bands with npw= 1074 for ikpt= 15
P newkpt: treating 11 bands with npw= 1074 for ikpt= 16
P newkpt: treating 11 bands with npw= 1085 for ikpt= 17
P newkpt: treating 11 bands with npw= 1085 for ikpt= 18
P newkpt: treating 11 bands with npw= 1085 for ikpt= 19
P newkpt: treating 11 bands with npw= 1088 for ikpt= 20
P newkpt: treating 11 bands with npw= 1083 for ikpt= 21
P newkpt: treating 11 bands with npw= 1091 for ikpt= 22
P newkpt: treating 11 bands with npw= 1089 for ikpt= 23
P newkpt: treating 11 bands with npw= 1088 for ikpt= 24
P newkpt: treating 11 bands with npw= 1077 for ikpt= 25
P newkpt: treating 11 bands with npw= 1076 for ikpt= 26
P newkpt: treating 11 bands with npw= 1075 for ikpt= 27
P newkpt: treating 11 bands with npw= 1071 for ikpt= 28
P newkpt: treating 11 bands with npw= 1091 for ikpt= 29
P newkpt: treating 11 bands with npw= 1095 for ikpt= 30
P newkpt: treating 11 bands with npw= 1094 for ikpt= 31
P newkpt: treating 11 bands with npw= 1087 for ikpt= 32
P newkpt: treating 11 bands with npw= 1099 for ikpt= 33
P newkpt: treating 11 bands with npw= 1092 for ikpt= 34
P newkpt: treating 11 bands with npw= 1080 for ikpt= 35
P newkpt: treating 11 bands with npw= 1083 for ikpt= 36
P newkpt: treating 11 bands with npw= 1085 for ikpt= 37
P newkpt: treating 11 bands with npw= 1083 for ikpt= 38
P newkpt: treating 11 bands with npw= 1078 for ikpt= 39
P newkpt: treating 11 bands with npw= 1076 for ikpt= 40
P newkpt: treating 11 bands with npw= 1112 for ikpt= 41
P newkpt: treating 11 bands with npw= 1106 for ikpt= 42
P newkpt: treating 11 bands with npw= 1081 for ikpt= 43
P newkpt: treating 11 bands with npw= 1089 for ikpt= 44
P newkpt: treating 11 bands with npw= 1085 for ikpt= 45
P newkpt: treating 11 bands with npw= 1087 for ikpt= 46
P newkpt: treating 11 bands with npw= 1086 for ikpt= 47
P newkpt: treating 11 bands with npw= 1085 for ikpt= 48
P newkpt: treating 11 bands with npw= 1090 for ikpt= 49
P newkpt: treating 11 bands with npw= 1082 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

setup2: Arith. and geom. avg. npw (full set) are 1084.888 1084.866

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

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

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -37.237730193694 -3.724E+01 4.671E-01 3.093E+02 0.000E+00
0.000E+00
ETOT 2 -37.011565168270 2.262E-01 9.326E-03 9.328E+00 0.000E+00
0.000E+00
ETOT 3 -37.005202686235 6.362E-03 4.011E-03 1.382E+00 0.000E+00
0.000E+00
ETOT 4 -37.005210775747 -8.090E-06 3.440E-04 3.562E-02 0.000E+00
0.000E+00
ETOT 5 -37.005096925368 1.139E-04 2.721E-04 1.489E-03 0.000E+00
0.000E+00
ETOT 6 -37.005099419779 -2.494E-06 1.918E-04 8.807E-05 0.000E+00
0.000E+00
ETOT 7 -37.005099365721 5.406E-08 2.858E-04 4.415E-06 0.000E+00
0.000E+00
ETOT 8 -37.005099373192 -7.471E-09 1.617E-04 5.086E-07 0.000E+00
0.000E+00
ETOT 9 -37.005099374115 -9.227E-10 1.962E-04 2.423E-08 0.000E+00
0.000E+00
ETOT 10 -37.005099374121 -6.054E-12 9.421E-05 3.207E-10 0.000E+00
0.000E+00

At SCF step 10, etot is converged :
for the second time, diff in etot= 6.054E-12 < toldfe= 1.000E-09

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.19324906E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.19324906E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.19324906E-06 sigma(2 1)= 0.00000000E+00

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.689336893357751
Compensation charge over fine fft grid = 0.689339911260442

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.68377 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000
-0.05330 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05330 0.00000 0.00000 0.44391 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000 0.44391
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000
0.44391 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07486 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07486 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07481 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07486 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
2.00484 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01031 1.00907 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04256 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04256 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08111 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04256 ...
... only 12 components have been written...

Unit cell characteristics :
acell= 8.0100000000E+00 8.0100000000E+00 8.0100000000E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5696120050E+02 Bohr^3
lengths= 6.9368634843E+00 6.9368634843E+00 6.9368634843E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At the end of Broyden step 0, total energy= -3.70050993741207E+01 Ha.

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

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -37.005099725608 -3.701E+01 4.499E-05 8.254E-05 0.000E+00
0.000E+00
ETOT 2 -37.005099499296 2.263E-07 1.908E-05 8.252E-06 0.000E+00
0.000E+00
ETOT 3 -37.005099485306 1.399E-08 1.907E-05 1.495E-06 0.000E+00
0.000E+00
ETOT 4 -37.005099481880 3.425E-09 7.808E-06 3.479E-08 0.000E+00
0.000E+00
ETOT 5 -37.005099481888 -7.923E-12 7.816E-06 1.141E-09 0.000E+00
0.000E+00
ETOT 6 -37.005099481889 -3.055E-13 3.165E-06 2.727E-11 0.000E+00
0.000E+00

At SCF step 6, etot is converged :
for the second time, diff in etot= 3.055E-13 < toldfe= 1.000E-09

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.04572546E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.04572546E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.04572546E-06 sigma(2 1)= 0.00000000E+00

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.689344020559226
Compensation charge over fine fft grid = 0.689345229567543

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.68375 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000
-0.05331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000
0.44393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07485 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07485 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07480 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07485 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
2.00484 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01031 1.00915 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04257 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04257 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08114 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04257 ...
... only 12 components have been written...

Unit cell characteristics :
acell= 8.0094729622E+00 8.0094729622E+00 8.0094729622E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5691048165E+02 Bohr^3
lengths= 6.9364070562E+00 6.9364070562E+00 6.9364070562E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At the end of Broyden step 1, total energy= -3.70050994818887E+01 Ha.

BROYDEN STEP NUMBER 2
------------------------------------------------------

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -37.005105818268 -3.701E+01 3.790E-06 2.003E-03 0.000E+00
0.000E+00
ETOT 2 -37.005100335476 5.483E-06 8.896E-07 2.004E-04 0.000E+00
0.000E+00
ETOT 3 -37.005099996581 3.389E-07 6.787E-07 3.629E-05 0.000E+00
0.000E+00
ETOT 4 -37.005099913615 8.297E-08 4.340E-07 8.446E-07 0.000E+00
0.000E+00
ETOT 5 -37.005099913807 -1.915E-10 5.656E-07 2.773E-08 0.000E+00
0.000E+00
ETOT 6 -37.005099913817 -9.820E-12 3.364E-07 6.584E-10 0.000E+00
0.000E+00

At SCF step 6, etot is converged :
for the second time, diff in etot= 9.820E-12 < toldfe= 1.000E-09

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.41253143E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.41253143E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.41253143E-06 sigma(2 1)= 0.00000000E+00

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.689371025060924
Compensation charge over fine fft grid = 0.689372879389121

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.68369 -0.45827 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45827 0.12840 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000
-0.05339 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05339 0.00000 0.00000 0.44402 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000 0.44402
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000
0.44402 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07480 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07480 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07480 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
2.00485 0.01035 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01035 1.00957 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99795 0.00000 0.00000 0.00319 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99795 0.00000 0.00000 0.00319
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99795 0.00000 0.00000
0.00319 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00319 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00319 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00319 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04260 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04260 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08128 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04260 ...
... only 12 components have been written...

Unit cell characteristics :
acell= 8.0068773460E+00 8.0068773460E+00 8.0068773460E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5666079296E+02 Bohr^3
lengths= 6.9341591867E+00 6.9341591867E+00 6.9341591867E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At the end of Broyden step 2, total energy= -3.70050999138165E+01 Ha.

BROYDEN STEP NUMBER 3
------------------------------------------------------

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -37.005127808507 -3.701E+01 1.312E-05 9.367E-03 0.000E+00
0.000E+00
ETOT 2 -37.005102271770 2.554E-05 2.350E-06 9.363E-04 0.000E+00
0.000E+00
ETOT 3 -37.005100693733 1.578E-06 2.629E-07 1.696E-04 0.000E+00
0.000E+00
ETOT 4 -37.005100307341 3.864E-07 8.920E-07 3.945E-06 0.000E+00
0.000E+00
ETOT 5 -37.005100308235 -8.940E-10 2.780E-07 1.299E-07 0.000E+00
0.000E+00
ETOT 6 -37.005100308278 -4.378E-11 7.684E-07 3.039E-09 0.000E+00
0.000E+00

At SCF step 6, etot is converged :
for the second time, diff in etot= 4.378E-11 < toldfe= 1.000E-09

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.12688147E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.12688147E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.12688147E-08 sigma(2 1)= 0.00000000E+00

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.689429571701476
Compensation charge over fine fft grid = 0.689432308504873

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.68354 -0.45823 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45823 0.12839 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05355 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05355
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000
-0.05355 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05355 0.00000 0.00000 0.44420 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05355 0.00000 0.00000 0.44420
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05355 0.00000 0.00000
0.44420 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07469 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07469 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07469 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
2.00487 0.01043 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01043 1.01049 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99793 0.00000 0.00000 0.00322 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99793 0.00000 0.00000 0.00322
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99793 0.00000 0.00000
0.00322 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00322 0.00000 0.00000 0.00485 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 0.00485
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000
0.00485 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04266 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04266 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08157 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04266 ...
... only 12 components have been written...

Unit cell characteristics :
acell= 8.0012701794E+00 8.0012701794E+00 8.0012701794E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5612195658E+02 Bohr^3
lengths= 6.9293032379E+00 6.9293032379E+00 6.9293032379E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At the end of Broyden step 3, total energy= -3.70051003082783E+01 Ha.

At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 4.1269E-06 < tolmxf= 5.0000E-05 ha/bohr (free
atoms)

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

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 1.3289E-09; max= 7.6842E-07
-0.0250 -0.0250 0.0750 1 1.94674E-09 kpt; spin; max resid(k); each
band:
1.95E-12 7.51E-14 3.36E-14 2.61E-14 3.28E-12 2.60E-13 5.83E-14 2.07E-14
1.78E-13 3.54E-13 1.95E-09
-0.0250 -0.0250 0.1750 1 2.93798E-11 kpt; spin; max resid(k); each
band:
1.97E-12 6.88E-13 2.00E-13 3.14E-14 3.32E-12 3.86E-14 3.05E-12 1.38E-13
1.51E-12 2.02E-13 2.94E-11
-0.0250 -0.0250 0.2750 1 1.07828E-11 kpt; spin; max resid(k); each
band:
2.37E-12 1.77E-12 2.08E-13 3.96E-14 3.36E-12 5.05E-12 3.08E-14 3.39E-13
1.97E-13 4.55E-13 1.08E-11
-0.0250 -0.0250 0.3750 1 6.54018E-12 kpt; spin; max resid(k); each
band:
2.69E-12 2.18E-12 2.06E-13 4.14E-14 3.89E-12 5.28E-12 3.44E-14 1.48E-13
8.27E-13 5.83E-13 6.54E-12
-0.0250 -0.0250 0.4750 1 4.87029E-12 kpt; spin; max resid(k); each
band:
2.86E-12 2.30E-12 8.73E-14 3.41E-14 4.22E-12 4.87E-12 3.49E-14 2.66E-13
4.11E-14 5.09E-13 3.00E-12
-0.0750 -0.0750 0.0250 1 4.27570E-10 kpt; spin; max resid(k); each
band:
1.91E-12 1.91E-13 1.23E-13 4.25E-14 3.30E-12 5.57E-14 6.55E-13 4.59E-14
2.42E-12 7.48E-14 4.28E-10
-0.0750 -0.0750 0.2250 1 5.70855E-12 kpt; spin; max resid(k); each
band:
1.76E-12 4.70E-13 5.03E-13 1.92E-13 3.34E-12 9.26E-13 2.30E-12 2.40E-13
4.69E-13 1.29E-12 5.71E-12
-0.0250 -0.1250 0.2750 1 1.45394E-09 kpt; spin; max resid(k); each
band:
2.20E-12 1.41E-12 1.76E-13 3.57E-13 3.43E-12 2.95E-13 2.20E-12 6.65E-13
2.39E-13 6.23E-13 1.45E-09
-0.0750 -0.0750 0.3250 1 3.63274E-11 kpt; spin; max resid(k); each
band:
2.37E-12 1.77E-12 4.06E-13 1.13E-13 3.49E-12 3.77E-12 1.81E-13 3.85E-13
7.65E-13 5.16E-13 3.63E-11
-0.0250 -0.1250 0.3750 1 1.69581E-11 kpt; spin; max resid(k); each
band:
2.63E-12 2.08E-12 3.43E-13 1.22E-13 3.54E-12 3.12E-12 7.39E-13 1.41E-13
3.71E-13 1.11E-12 1.70E-11
-0.0750 -0.0750 0.4250 1 7.39688E-12 kpt; spin; max resid(k); each
band:
2.79E-12 2.22E-12 3.11E-13 1.38E-13 3.62E-12 3.90E-12 2.14E-13 9.06E-14
6.42E-13 1.20E-12 7.40E-12
-0.0250 -0.1250 0.4750 1 6.99531E-12 kpt; spin; max resid(k); each
band:
2.88E-12 2.27E-12 3.49E-13 1.31E-13 3.58E-12 4.08E-12 3.84E-13 2.75E-13
2.75E-13 1.55E-12 7.00E-12
-0.0750 -0.0750 -0.4750 1 4.62922E-12 kpt; spin; max resid(k); each
band:
2.97E-12 2.28E-12 2.65E-13 1.49E-13 3.74E-12 4.63E-12 2.25E-13 2.63E-13
3.28E-14 8.10E-13 3.05E-12
-0.0250 -0.1250 -0.4250 1 5.25793E-12 kpt; spin; max resid(k); each
band:
2.97E-12 2.28E-12 2.94E-13 1.42E-13 3.07E-12 5.07E-12 2.87E-13 3.82E-13
1.08E-13 7.38E-13 5.26E-12
-0.0750 -0.1750 0.0250 1 7.49449E-10 kpt; spin; max resid(k); each
band:
2.19E-12 1.38E-12 2.13E-13 6.12E-14 3.37E-12 3.81E-12 2.69E-13 2.51E-13
4.77E-13 4.12E-13 7.49E-10
-0.1250 -0.1250 0.0750 1 2.06385E-08 kpt; spin; max resid(k); each
band:
1.76E-12 3.84E-13 3.09E-13 9.70E-14 3.37E-12 2.01E-12 1.21E-13 6.78E-14
4.07E-12 1.20E-13 2.06E-08
-0.1250 -0.1250 0.3750 1 9.00569E-12 kpt; spin; max resid(k); each
band:
2.89E-12 2.43E-12 2.42E-13 2.42E-13 3.75E-12 4.18E-13 4.18E-13 1.95E-13
1.95E-13 1.72E-12 9.01E-12
-0.0750 -0.1750 0.4250 1 2.39514E-11 kpt; spin; max resid(k); each
band:
2.84E-12 2.29E-12 4.11E-13 2.21E-13 3.84E-12 7.64E-13 1.34E-12 9.33E-14
2.19E-13 1.71E-12 2.40E-11
-0.0250 -0.2250 0.4750 1 8.53825E-12 kpt; spin; max resid(k); each
band:
2.86E-12 2.25E-12 6.14E-13 1.46E-13 4.46E-12 1.16E-12 1.95E-12 1.56E-13
1.98E-13 1.77E-12 8.54E-12
-0.1250 -0.1250 0.4750 1 1.23824E-11 kpt; spin; max resid(k); each
band:
2.96E-12 2.32E-12 4.57E-13 3.05E-13 4.09E-12 2.20E-12 5.16E-13 6.06E-14
1.98E-13 1.87E-12 1.24E-11
-0.0750 -0.1750 -0.4750 1 9.46121E-12 kpt; spin; max resid(k); each
band:
2.98E-12 2.26E-12 6.09E-13 2.64E-13 4.53E-12 3.23E-12 9.61E-13 1.73E-13
1.28E-13 2.45E-12 9.46E-12
-0.0250 -0.2250 -0.4250 1 1.47655E-11 kpt; spin; max resid(k); each
band:
2.95E-12 2.21E-12 8.25E-13 1.98E-13 4.40E-12 4.15E-12 1.57E-12 5.36E-13
6.75E-13 2.74E-12 1.48E-11
-0.1250 -0.1250 -0.4250 1 4.55336E-12 kpt; spin; max resid(k); each
band:
3.06E-12 2.22E-12 5.68E-13 3.43E-13 4.12E-12 4.55E-12 5.63E-13 2.44E-13
2.44E-14 2.19E-12 3.15E-12
-0.0750 -0.1750 -0.3750 1 6.51166E-12 kpt; spin; max resid(k); each
band:
3.05E-12 2.20E-12 6.64E-13 2.94E-13 2.41E-12 6.51E-12 6.95E-13 3.59E-13
5.16E-14 1.71E-12 3.88E-12
-0.0750 -0.2750 0.0250 1 9.87804E-12 kpt; spin; max resid(k); each
band:
2.55E-12 2.01E-12 2.30E-13 5.96E-14 3.36E-12 4.79E-12 1.17E-13 2.21E-13
4.50E-13 4.36E-13 9.88E-12
-0.1750 -0.1750 0.0250 1 1.04746E-11 kpt; spin; max resid(k); each
band:
2.50E-12 1.88E-12 3.03E-13 1.52E-13 3.45E-12 5.11E-13 1.92E-12 1.26E-13
8.77E-13 1.95E-13 1.05E-11
-0.1250 -0.2250 0.0750 1 7.55567E-11 kpt; spin; max resid(k); each
band:
2.43E-12 1.79E-12 2.49E-13 1.19E-13 3.36E-12 3.28E-12 5.05E-13 2.02E-13
3.44E-13 1.85E-13 7.56E-11
-0.1750 -0.1750 0.1250 1 9.28103E-12 kpt; spin; max resid(k); each
band:
2.40E-12 1.64E-12 2.36E-13 2.10E-13 3.44E-12 3.03E-13 1.11E-12 1.48E-13
1.56E-13 1.33E-13 9.28E-12
-0.1750 -0.1750 -0.4750 1 5.43747E-12 kpt; spin; max resid(k); each
band:
2.98E-12 2.30E-12 5.22E-13 5.22E-13 5.44E-12 9.84E-13 9.84E-13 3.84E-14
3.84E-14 2.28E-12 4.22E-12
-0.1250 -0.2250 -0.4250 1 5.68213E-12 kpt; spin; max resid(k); each
band:
2.99E-12 2.22E-12 7.80E-13 4.50E-13 5.68E-12 1.55E-12 1.59E-12 9.55E-14
8.41E-14 2.93E-12 4.03E-12
-0.0750 -0.2750 -0.3750 1 5.49882E-12 kpt; spin; max resid(k); each
band:
2.98E-12 2.12E-12 1.07E-12 3.36E-13 5.50E-12 2.09E-12 2.61E-12 1.17E-13
2.25E-13 3.37E-12 4.01E-12
-0.0250 -0.3250 -0.3250 1 1.70445E-11 kpt; spin; max resid(k); each
band:
2.92E-12 1.41E-12 2.03E-12 2.33E-13 2.77E-12 1.70E-11 1.73E-12 1.32E-13
4.70E-13 3.11E-12 3.39E-12
-0.1750 -0.1750 -0.3750 1 5.64150E-12 kpt; spin; max resid(k); each
band:
3.03E-12 2.12E-12 8.30E-13 5.92E-13 5.64E-12 4.26E-12 1.11E-12 1.50E-13
3.38E-14 3.54E-12 3.86E-12
-0.1250 -0.2250 -0.3250 1 7.74741E-12 kpt; spin; max resid(k); each
band:
3.03E-12 2.06E-12 1.00E-12 5.00E-13 2.24E-12 7.73E-12 1.33E-12 3.75E-13
2.49E-14 7.75E-12 2.81E-12
-0.0750 -0.3750 0.0250 1 6.20824E-12 kpt; spin; max resid(k); each
band:
2.78E-12 2.27E-12 1.85E-13 5.65E-14 3.52E-12 4.94E-12 7.74E-14 3.88E-13
2.91E-13 8.28E-13 6.21E-12
-0.1750 -0.2750 0.0250 1 2.55299E-11 kpt; spin; max resid(k); each
band:
2.74E-12 2.20E-12 4.53E-13 9.90E-14 3.68E-12 3.19E-12 1.27E-12 2.39E-13
2.73E-13 1.30E-12 2.55E-11
-0.1250 -0.3250 0.0750 1 8.47628E-12 kpt; spin; max resid(k); each
band:
2.66E-12 2.16E-12 2.85E-13 1.04E-13 3.92E-12 4.29E-12 2.68E-13 5.40E-13
2.10E-13 6.74E-13 8.48E-12
-0.2250 -0.2250 0.0750 1 6.60544E-12 kpt; spin; max resid(k); each
band:
2.61E-12 2.08E-12 4.59E-13 1.11E-13 4.07E-12 6.97E-13 2.37E-12 1.39E-13
6.54E-13 5.74E-13 6.61E-12
-0.1750 -0.2750 0.1250 1 2.16599E-11 kpt; spin; max resid(k); each
band:
2.54E-12 2.00E-12 3.53E-13 1.83E-13 3.47E-12 3.05E-12 7.83E-13 6.54E-13
4.48E-13 2.49E-13 2.17E-11
-0.2250 -0.2250 0.1750 1 1.43411E-11 kpt; spin; max resid(k); each
band:
2.47E-12 1.83E-12 3.67E-13 2.90E-13 3.58E-12 2.50E-13 1.55E-12 3.03E-13
1.77E-13 3.15E-13 1.43E-11
-0.2250 -0.2250 -0.3250 1 7.87171E-12 kpt; spin; max resid(k); each
band:
3.05E-12 2.00E-12 8.86E-13 8.86E-13 7.87E-12 1.79E-12 1.79E-12 1.97E-13
1.97E-13 3.48E-12 3.46E-12
-0.1750 -0.2750 -0.2750 1 1.67113E-11 kpt; spin; max resid(k); each
band:
3.07E-12 1.26E-12 1.86E-12 7.30E-13 2.45E-12 1.67E-11 1.64E-12 7.86E-14
7.89E-14 3.20E-12 3.91E-12
-0.0750 -0.4750 0.0250 1 5.37769E-12 kpt; spin; max resid(k); each
band:
2.86E-12 2.32E-12 6.95E-14 5.63E-14 3.85E-12 4.22E-12 6.37E-14 3.84E-13
1.81E-13 1.34E-13 5.38E-12
-0.1750 -0.3750 0.0250 1 1.69356E-11 kpt; spin; max resid(k); each
band:
2.88E-12 2.28E-12 4.49E-13 1.28E-13 3.64E-12 4.68E-12 5.93E-13 5.42E-13
5.09E-13 9.82E-13 1.69E-11
-0.1250 -0.4250 0.0750 1 4.85084E-12 kpt; spin; max resid(k); each
band:
2.78E-12 2.32E-12 1.84E-13 1.18E-13 4.01E-12 4.85E-12 1.81E-13 6.07E-13
5.51E-13 7.12E-13 3.83E-12
-0.2750 -0.2750 0.0250 1 5.12837E-12 kpt; spin; max resid(k); each
band:
2.82E-12 2.25E-12 8.45E-13 1.29E-13 4.66E-12 1.51E-12 2.73E-12 3.77E-13
4.19E-13 1.78E-12 5.13E-12
-0.2250 -0.3250 0.0750 1 3.10546E-11 kpt; spin; max resid(k); each
band:
2.73E-12 2.26E-12 6.17E-13 1.33E-13 4.45E-12 3.32E-12 1.82E-12 4.00E-13
5.68E-13 1.25E-12 3.11E-11
-0.1750 -0.3750 0.1250 1 7.15074E-12 kpt; spin; max resid(k); each
band:
2.65E-12 2.27E-12 3.56E-13 2.05E-13 3.72E-12 4.05E-12 4.77E-13 9.81E-13
6.52E-13 9.92E-13 7.15E-12
-0.2750 -0.2750 0.1250 1 6.10512E-12 kpt; spin; max resid(k); each
band:
2.59E-12 2.21E-12 6.41E-13 1.98E-13 3.85E-12 8.09E-13 2.99E-12 2.44E-13
6.87E-13 9.72E-13 6.11E-12
-0.2250 -0.3250 0.1750 1 3.35152E-11 kpt; spin; max resid(k); each
band:
2.49E-12 2.16E-12 4.89E-13 3.45E-13 3.62E-12 2.93E-12 1.27E-12 1.43E-12
7.28E-13 7.58E-13 3.35E-11
outwf : prtvol=0 or 1, do not print more k-points.

reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000

cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 8.001270179351 8.001270179351 8.001270179351 bohr
= 4.234089818684 4.234089818684 4.234089818684 angstroms
prteigrs : about to open file expl.out_EIG
Fermi (or HOMO) energy (hartree) = 0.15834 Average Vxc (hartree)=
-0.30519
Eigenvalues (hartree) for nkpt= 70 k points:
kpt# 1, nband= 11, wtk= 0.00400, kpt= -0.0250 -0.0250 0.0750 (reduced
coord)
-1.34612 -0.67002 -0.66973 -0.66973 0.00586 0.23981 0.23981
0.24373
0.28356 0.28356 0.55432
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 2, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.0250 0.1750 (reduced
coord)
-1.34594 -0.67147 -0.67018 -0.66973 0.02010 0.23141 0.23217
0.25508
0.27721 0.28473 0.53586
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 3, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.0250 0.2750 (reduced
coord)
-1.34565 -0.67375 -0.67097 -0.66973 0.04680 0.21321 0.21957
0.27564
0.27761 0.28734 0.47665
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 4, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.0250 0.3750 (reduced
coord)
-1.34535 -0.67599 -0.67176 -0.66973 0.08180 0.18995 0.20923
0.28130
0.29155 0.30245 0.41562
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 5, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.0250 0.4750 (reduced
coord)
-1.34517 -0.67735 -0.67225 -0.66973 0.11549 0.16822 0.20338
0.28207
0.29535 0.32501 0.37948
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 0.00454 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 6, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.0750 0.0250 (reduced
coord)
-1.34602 -0.67065 -0.66998 -0.66983 0.01306 0.23667 0.23732
0.24807
0.27547 0.28695 0.54638
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 7, nband= 11, wtk= 0.00400, kpt= -0.0750 -0.0750 0.2250 (reduced
coord)
-1.34586 -0.67221 -0.67000 -0.67000 0.02702 0.22650 0.22650
0.26248
0.28140 0.28140 0.53289
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 8, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.1250 0.2750 (reduced
coord)
-1.34571 -0.67323 -0.67053 -0.66999 0.04044 0.21815 0.22078
0.27236
0.27520 0.28813 0.50573
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 9, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.0750 0.3250 (reduced
coord)
-1.34559 -0.67419 -0.67082 -0.67004 0.05330 0.20935 0.21381
0.28029
0.28408 0.28731 0.47633
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 10, nband= 11, wtk= 0.02400, kpt= -0.0250 -0.1250 0.3750 (reduced
coord)
-1.34543 -0.67514 -0.67144 -0.67010 0.07145 0.19885 0.20927
0.27755
0.29238 0.29648 0.44056
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 11, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.0750 0.4250 (reduced
coord)
-1.34532 -0.67596 -0.67180 -0.67007 0.08797 0.18856 0.20381
0.28360
0.29232 0.30988 0.41123
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 12, nband= 11, wtk= 0.02400, kpt= -0.0250 -0.1250 0.4750 (reduced
coord)
-1.34520 -0.67656 -0.67232 -0.67014 0.10743 0.17804 0.20119
0.28161
0.29485 0.32226 0.38713
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 13, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.0750 -0.4750 (reduced
coord)
-1.34516 -0.67700 -0.67245 -0.67009 0.12189 0.16814 0.19842
0.28460
0.29578 0.33157 0.37223
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 0.00464 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 14, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.1250 -0.4250 (reduced
coord)
-1.34512 -0.67708 -0.67267 -0.67016 0.13112 0.16254 0.19825
0.28188
0.29653 0.33559 0.36664
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 0.03308 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 15, nband= 11, wtk= 0.02400, kpt= -0.0750 -0.1750 0.0250 (reduced
coord)
-1.34578 -0.67256 -0.67062 -0.66987 0.03378 0.22419 0.22649
0.26402
0.27024 0.28957 0.50950
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 16, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.1250 0.0750 (reduced
coord)
-1.34585 -0.67160 -0.67047 -0.67022 0.02705 0.23304 0.23357
0.25467
0.26167 0.29228 0.53666
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 17, nband= 11, wtk= 0.00400, kpt= -0.1250 -0.1250 0.3750 (reduced
coord)
-1.34549 -0.67486 -0.67063 -0.67063 0.06580 0.20455 0.20455
0.28620
0.28620 0.29596 0.46762
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 18, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.1750 0.4250 (reduced
coord)
-1.34536 -0.67553 -0.67146 -0.67050 0.08331 0.19423 0.20083
0.28364
0.29225 0.30888 0.42758
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 19, nband= 11, wtk= 0.01200, kpt= -0.0250 -0.2250 0.4750 (reduced
coord)
-1.34522 -0.67600 -0.67245 -0.67046 0.10438 0.18442 0.19816
0.28052
0.29445 0.32207 0.39461
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 20, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.1250 0.4750 (reduced
coord)
-1.34527 -0.67593 -0.67180 -0.67073 0.09959 0.18681 0.19509
0.28804
0.29304 0.32221 0.39985
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 21, nband= 11, wtk= 0.02400, kpt= -0.0750 -0.1750 -0.4750 (reduced
coord)
-1.34517 -0.67620 -0.67257 -0.67067 0.11856 0.17769 0.19234
0.28704
0.29517 0.33452 0.37363
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 22, nband= 11, wtk= 0.02400, kpt= -0.0250 -0.2250 -0.4250 (reduced
coord)
-1.34509 -0.67621 -0.67349 -0.67059 0.13822 0.16905 0.18914
0.28447
0.29466 0.34626 0.35689
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 2.00000 0.00338 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 23, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.1250 -0.4250 (reduced
coord)
-1.34513 -0.67635 -0.67276 -0.67079 0.13344 0.16873 0.19033
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occupation numbers for kpt# 23
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kpt# 24, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.1750 -0.3750 (reduced
coord)
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occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00056 0.02060 0.00000
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kpt# 25, nband= 11, wtk= 0.02400, kpt= -0.0750 -0.2750 0.0250 (reduced
coord)
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occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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kpt# 26, nband= 11, wtk= 0.01200, kpt= -0.1750 -0.1750 0.0250 (reduced
coord)
-1.34552 -0.67429 -0.67128 -0.67020 0.05951 0.20794 0.21707
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occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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kpt# 27, nband= 11, wtk= 0.02400, kpt= -0.1250 -0.2250 0.0750 (reduced
coord)
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occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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kpt# 28, nband= 11, wtk= 0.01200, kpt= -0.1750 -0.1750 0.1250 (reduced
coord)
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occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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kpt# 29, nband= 11, wtk= 0.00400, kpt= -0.1750 -0.1750 -0.4750 (reduced
coord)
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occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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kpt# 30, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.2250 -0.4250 (reduced
coord)
-1.34514 -0.67582 -0.67274 -0.67135 0.13274 0.17697 0.18394
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occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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0.00000 0.00000 0.00000
kpt# 31, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.2750 -0.3750 (reduced
coord)
-1.34508 -0.67554 -0.67390 -0.67101 0.15043 0.17022 0.17890
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occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.09964 0.00183 0.00000
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0.00000 0.00000 0.00000
kpt# 32, nband= 11, wtk= 0.00400, kpt= -0.0250 -0.3250 -0.3250 (reduced
coord)
-1.34504 -0.67502 -0.67502 -0.67074 0.16548 0.16548 0.17039
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occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 0.00226 0.00226 0.00165
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kpt# 33, nband= 11, wtk= 0.01200, kpt= -0.1750 -0.1750 -0.3750 (reduced
coord)
-1.34511 -0.67552 -0.67300 -0.67176 0.14726 0.17093 0.18148
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occupation numbers for kpt# 33
2.00000 2.00000 2.00000 2.00000 2.01772 0.00114 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 34, nband= 11, wtk= 0.01200, kpt= -0.1250 -0.2250 -0.3250 (reduced
coord)
-1.34509 -0.67532 -0.67365 -0.67149 0.15821 0.16441 0.17940
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occupation numbers for kpt# 34
2.00000 2.00000 2.00000 2.00000 0.88695 0.00002 0.00000
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kpt# 35, nband= 11, wtk= 0.02400, kpt= -0.0750 -0.3750 0.0250 (reduced
coord)
-1.34522 -0.67677 -0.67214 -0.66987 0.10137 0.17852 0.20685
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0.29480 0.31501 0.39339
occupation numbers for kpt# 35
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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0.00000 0.00000 0.00000
kpt# 36, nband= 11, wtk= 0.02400, kpt= -0.1750 -0.2750 0.0250 (reduced
coord)
-1.34526 -0.67588 -0.67225 -0.67031 0.09352 0.18815 0.20710
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0.29439 0.30982 0.40986
occupation numbers for kpt# 36
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 37, nband= 11, wtk= 0.02400, kpt= -0.1250 -0.3250 0.0750 (reduced
coord)
-1.34528 -0.67584 -0.67206 -0.67027 0.08767 0.19013 0.21393
0.26737
0.29518 0.30139 0.41625
occupation numbers for kpt# 37
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 38, nband= 11, wtk= 0.01200, kpt= -0.2250 -0.2250 0.0750 (reduced
coord)
-1.34530 -0.67518 -0.67216 -0.67060 0.08292 0.19679 0.21566
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occupation numbers for kpt# 38
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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kpt# 39, nband= 11, wtk= 0.02400, kpt= -0.1750 -0.2750 0.1250 (reduced
coord)
-1.34532 -0.67473 -0.67202 -0.67089 0.07723 0.20222 0.22353
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0.28582 0.29646 0.44585
occupation numbers for kpt# 39
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
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0.00000 0.00000 0.00000
kpt# 40, nband= 11, wtk= 0.01200, kpt= -0.2250 -0.2250 0.1750 (reduced
coord)
-1.34535 -0.67377 -0.67199 -0.67160 0.07163 0.21284 0.23247
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occupation numbers for kpt# 40
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 41, nband= 11, wtk= 0.00400, kpt= -0.2250 -0.2250 -0.3250 (reduced
coord)
-1.34509 -0.67472 -0.67291 -0.67291 0.15941 0.17368 0.17368
0.29720
0.29720 0.32138 0.37469
occupation numbers for kpt# 41
2.00000 2.00000 2.00000 2.00000 0.51049 0.00010 0.00010
0.00000
0.00000 0.00000 0.00000
kpt# 42, nband= 11, wtk= 0.00400, kpt= -0.1750 -0.2750 -0.2750 (reduced
coord)
-1.34508 -0.67414 -0.67414 -0.67233 0.16791 0.16791 0.17192
0.29711
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occupation numbers for kpt# 42
2.00000 2.00000 2.00000 2.00000 0.00489 0.00489 0.00053
0.00000
0.00000 0.00000 0.00000
kpt# 43, nband= 11, wtk= 0.01200, kpt= -0.0750 -0.4750 0.0250 (reduced
coord)
-1.34513 -0.67748 -0.67239 -0.66986 0.12439 0.16267 0.20387
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0.29678 0.32859 0.37436
occupation numbers for kpt# 43
2.00000 2.00000 2.00000 2.00000 2.00000 0.02768 0.00000
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0.00000 0.00000 0.00000
kpt# 44, nband= 11, wtk= 0.02400, kpt= -0.1750 -0.3750 0.0250 (reduced
coord)
-1.34509 -0.67681 -0.67293 -0.67034 0.12754 0.16788 0.20049
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occupation numbers for kpt# 44
2.00000 2.00000 2.00000 2.00000 2.00000 0.00492 0.00000
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kpt# 45, nband= 11, wtk= 0.02400, kpt= -0.1250 -0.4250 0.0750 (reduced
coord)
-1.34510 -0.67714 -0.67256 -0.67025 0.12151 0.16753 0.20825
0.26971
0.29790 0.32432 0.37855
occupation numbers for kpt# 45
2.00000 2.00000 2.00000 2.00000 2.00000 0.00518 0.00000
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0.00000 0.00000 0.00000
kpt# 46, nband= 11, wtk= 0.01200, kpt= -0.2750 -0.2750 0.0250 (reduced
coord)
-1.34508 -0.67616 -0.67350 -0.67056 0.12723 0.17583 0.19449
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occupation numbers for kpt# 46
2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 47, nband= 11, wtk= 0.02400, kpt= -0.2250 -0.3250 0.0750 (reduced
coord)
-1.34508 -0.67629 -0.67313 -0.67067 0.11764 0.17778 0.20592
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0.29273 0.32368 0.38706
occupation numbers for kpt# 47
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 48, nband= 11, wtk= 0.02400, kpt= -0.1750 -0.3750 0.1250 (reduced
coord)
-1.34508 -0.67642 -0.67272 -0.67085 0.11224 0.17826 0.21615
0.25962
0.29616 0.31344 0.39478
occupation numbers for kpt# 48
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 49, nband= 11, wtk= 0.01200, kpt= -0.2750 -0.2750 0.1250 (reduced
coord)
-1.34508 -0.67576 -0.67311 -0.67114 0.10870 0.18533 0.21541
0.26021
0.28976 0.31133 0.40899
occupation numbers for kpt# 49
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
kpt# 50, nband= 11, wtk= 0.02400, kpt= -0.2250 -0.3250 0.1750 (reduced
coord)
-1.34508 -0.67547 -0.67285 -0.67164 0.10363 0.18890 0.22644
0.25051
0.29154 0.29994 0.42219
occupation numbers for kpt# 50
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.

Total charge density [el/Bohr^3]
, Maximum= 7.6357E-01 at reduced coord. 0.9259 0.9444 0.9815
,Next maximum= 7.6357E-01 at reduced coord. 0.9444 0.9259 0.9815
, Minimum= 8.4128E-03 at reduced coord. 0.5000 0.0000 0.0000
,Next minimum= 8.4128E-03 at reduced coord. 0.0000 0.5000 0.0000

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 1.01898870317110E+01
Hartree energy = 9.59515094434966E+00
XC energy = -4.96855175499167E+00
Ewald energy = -2.27415983208598E+01
PspCore energy = 4.91956702500632E-01
Loc. psp. energy= -3.52841528761276E+01
Spherical terms = 5.71226952199663E+00
>>>>> Internal E= -3.70050387514212E+01

-kT*entropy = -6.72050547784728E-05
>>>>>>>>> Etotal= -3.70051059564760E+01

"Double-counting" decomposition of free energy:
Band energy = -6.51435393367537E+00
Ewald energy = -2.27415983208598E+01
PspCore energy = 4.91956702500632E-01
Dble-C XC-energy= -8.05378237073649E+00
Spherical terms = -1.87255180452541E-01
>>>>> Internal E= -3.70050331032235E+01

-kT*entropy = -6.72050547784728E-05
>>>> Etotal (DC)= -3.70051003082783E+01

>Total energy in eV = -1.00696014296164E+03
>Total DC energy in eV = -1.00695998926637E+03
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.12688147E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.12688147E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.12688147E-08 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -1.2142E-03
GPa]
- sigma(1 1)= 1.21417024E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.21417024E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.21417024E-03 sigma(2 1)= 0.00000000E+00

== END DATASET(S)
==============================================================
================================================================================

-outvars: echo values of variables after computation --------
acell 8.0012701794E+00 8.0012701794E+00 8.0012701794E+00 Bohr
amu 4.00780000E+01
dilatmx 1.05000000E+00
ecut 1.80000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -3.7005100308E+01
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
ionmov 3
ixc 7
kpt -2.50000000E-02 -2.50000000E-02 7.50000000E-02
-2.50000000E-02 -2.50000000E-02 1.75000000E-01
-2.50000000E-02 -2.50000000E-02 2.75000000E-01
-2.50000000E-02 -2.50000000E-02 3.75000000E-01
-2.50000000E-02 -2.50000000E-02 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 2.50000000E-02
-7.50000000E-02 -7.50000000E-02 2.25000000E-01
-2.50000000E-02 -1.25000000E-01 2.75000000E-01
-7.50000000E-02 -7.50000000E-02 3.25000000E-01
-2.50000000E-02 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -7.50000000E-02 4.25000000E-01
-2.50000000E-02 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 -4.75000000E-01
-2.50000000E-02 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -1.25000000E-01 7.50000000E-02
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -1.75000000E-01 4.25000000E-01
-2.50000000E-02 -2.25000000E-01 4.75000000E-01
-1.25000000E-01 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -1.75000000E-01 -4.75000000E-01
-2.50000000E-02 -2.25000000E-01 -4.25000000E-01
-1.25000000E-01 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 -3.75000000E-01
-7.50000000E-02 -2.75000000E-01 2.50000000E-02
-1.75000000E-01 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -1.75000000E-01 1.25000000E-01
-1.75000000E-01 -1.75000000E-01 -4.75000000E-01
-1.25000000E-01 -2.25000000E-01 -4.25000000E-01
-7.50000000E-02 -2.75000000E-01 -3.75000000E-01
-2.50000000E-02 -3.25000000E-01 -3.25000000E-01
-1.75000000E-01 -1.75000000E-01 -3.75000000E-01
-1.25000000E-01 -2.25000000E-01 -3.25000000E-01
-7.50000000E-02 -3.75000000E-01 2.50000000E-02
-1.75000000E-01 -2.75000000E-01 2.50000000E-02
-1.25000000E-01 -3.25000000E-01 7.50000000E-02
-2.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -2.25000000E-01 1.75000000E-01
-2.25000000E-01 -2.25000000E-01 -3.25000000E-01
-1.75000000E-01 -2.75000000E-01 -2.75000000E-01
-7.50000000E-02 -4.75000000E-01 2.50000000E-02
-1.75000000E-01 -3.75000000E-01 2.50000000E-02
-1.25000000E-01 -4.25000000E-01 7.50000000E-02
-2.75000000E-01 -2.75000000E-01 2.50000000E-02
-2.25000000E-01 -3.25000000E-01 7.50000000E-02
-1.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -3.25000000E-01 1.75000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 8.01000000E+01
kptrlatt 10 0 10 0 10 10 -10-10 0
P mkmem 70
natom 1
nband 11
ngfft 30 30 30
ngfftdg 54 54 54
nkpt 70
nstep 20
nsym 48
ntime 20
ntypat 1
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0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optcell 1
pawecutdg 6.00000000E+01 Hartree
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
strten 4.1268814712E-08 4.1268814712E-08 4.1268814711E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-09 Hartree
tsmear 5.00000000E-03 Hartree
typat 1
useylm 1
wtk 0.00400 0.01200 0.01200 0.01200 0.01200 0.01200
0.00400 0.01200 0.01200 0.02400 0.01200 0.02400
0.01200 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.01200 0.02400 0.02400 0.01200 0.01200
0.02400 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.00400 0.01200 0.01200 0.02400 0.02400
0.02400 0.01200 0.02400 0.01200 0.00400 0.00400
0.01200 0.02400 0.02400 0.01200 0.02400 0.02400
0.01200 0.02400
outvar1 : prtvol=0, do not print more k-points.
znucl 20.00000

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

- Total cpu time (s,m,h): 263.1 4.39 0.073
- Total wall clock time (s,m,h): 263.1 4.39 0.073

- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls

- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 148.921 56.6 148.752 56.5 127279
- status 37.599 14.3 37.612 14.3 35305
- vtowfk(ssdiag) 23.137 8.8 23.134 8.8 -1
- nonlop(apply) 21.529 8.2 21.709 8.3 127279
- vtorho-kpt loop 11.549 4.4 11.504 4.4 28
- fourwf(den) 7.207 2.7 7.225 2.7 11140
- projbd 6.801 2.6 6.978 2.7 99559
- vtowfk(contrib) 6.779 2.6 6.795 2.6 1960
- vtorho(4)-mkrho- 6.088 2.3 6.089 2.3 84
- vtowfk (1) 3.318 1.3 3.329 1.3 1960
- nonlop(forces) 3.001 1.1 3.022 1.1 21560
- getghc-other 2.963 1.1 2.996 1.1 -1
- forces 2.586 1.0 2.582 1.0 28
- fourdp 1.797 0.7 1.785 0.7 344
- pspini 1.389 0.5 1.389 0.5 1
- 55 others 4.293 1.6 4.292 1.6

- subtotal 288.957 109.8 289.193 109.9

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

Suggested references for the acknowledgment of ABINIT usage.

The users of ABINIT have little formal obligations with respect to the
ABINIT group
(those specified in the GNU General Public License,
http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by
ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the
present run.
Note also that it will be of great value to readers of publications
presenting these results,
to read papers enabling them to understand the theoretical formalism and
details
of the ABINIT implementation.
For information on why they are suggested, see also
http://www.abinit.org/about/?text=acknowledgments.

[1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat.
Science 42, 337, (2008).
Comment : PAW calculations. Strong suggestiong to cite this paper.

[2] A brief introduction to the ABINIT software package.
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R.
Caracas, F. Jollet,
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V.
Olevano, F. Bruneval,
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
Z. Kristallogr. 220, 558-562 (2005).
Comment : the second generic paper describing the ABINIT project. Note that
this paper
should be cited, especially if you are using the GW part of ABINIT, as the
authors
of this part are not in the list of authors of the first paper.
The .pdf of the latter paper is available at
http://www.abinit.org/about/zfk_0505-06_558-562.pdf.
Note that it should not redistributed (Copyright by Oldenburg
Wissenshaftverlag,
the licence allows the authors to put it on the Web).

[3] First-principles computation of material properties : the ABINIT
software project.
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese,
L. Sindic,
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph.
Ghosez, J.-Y. Raty, D.C. Allan.
Computational Materials Science 25, 478-492 (2002).
http://dx.doi.org/10.1016/S0927-0256(02)00325-7
Comment : the original paper describing the ABINIT project.

And optionally :

[4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
on computers with overlapping multiply-add instructions.
S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).

[5] Iterative minimization techniques for ab initio total-energy
calculations:
molecular dynamics and conjugate gradients.
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev.
Mod. Phys. 64, 1045 (1992).

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

Calculation completed.
.Delivered 0 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 263.1 wall= 263.1
ABINIT

Give name for formatted input file:
expl.in
Give name for formatted output file:
expl.out
Give root name for generic input files:
expl.in
Give root name for generic output files:
expl.out
Give root name for generic temporary files:
tmp

.Version 5.8.3 of ABINIT
.(sequential version, prepared for a x86_64_linux_gnu4.2 computer)

.Copyright (C) 1998-2009 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/COPYING 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/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Wed 12 Aug 2009.

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 5.8.3
Build target : x86_64_linux_gnu4.2
Build date : 20090604

=== Compiler Suite ===
C compiler : gnu4.2
CFLAGS : -g -O3 -fschedule-insns2 -march=nocona -mmmx -msse
-msse2 -msse3 -mfpmath=sse
C++ compiler : gnu4.2
CXXFLAGS : -g -O3 -fschedule-insns2 -march=nocona -mmmx -msse
-msse2 -msse3 -mfpmath=sse
Fortran compiler : gnu4.2
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :

=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : intel_xeon

=== MPI ===
Parallel build : no
Parallel I/O : no
MPI CPPFLAGS :

=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no

=== Plug-ins ===
BigDFT : yes
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes
XMLF90 : no

=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes

=== Bazaar branch information ===
Branch ID : gonze@chum.pcpm.ucl.ac.be-20090530170525-nd8bgvafbb5q694w
Revision : 485
Committed : 1

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> expl.in
- output file -> expl.out
- root for input files -> expl.in
- root for output files -> expl.out

instrng : 51 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is 20ca.paw_lda
read the values zionpsp= 10.0 , pspcod= 7 , lmax= 2
2 0. : shape_type,rshape

iofn2 : deduce mpsang = 3, n1xccc = 1.

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-axis
symplanes : the symmetry operation no. 4 is a mirror plane
symaxes : the symmetry operation no. 5 is a 2-axis
symplanes : the symmetry operation no. 6 is a mirror plane
symaxes : the symmetry operation no. 7 is a 2-axis
symplanes : the symmetry operation no. 8 is a mirror plane
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symspgr : the symmetry operation no. 11 is a -4 axis
symaxes : the symmetry operation no. 12 is a 4-axis
symplanes : the symmetry operation no. 13 is a mirror plane
symaxes : the symmetry operation no. 14 is a 2-axis
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 4-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -3 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -3 axis
symaxes : the symmetry operation no. 21 is a 3-axis
symspgr : the symmetry operation no. 22 is a -3 axis
symaxes : the symmetry operation no. 23 is a 3-axis
symspgr : the symmetry operation no. 24 is a -3 axis
symplanes : the symmetry operation no. 25 is a mirror plane
symaxes : the symmetry operation no. 26 is a 2-axis
symspgr : the symmetry operation no. 27 is a -4 axis
symaxes : the symmetry operation no. 28 is a 4-axis
symspgr : the symmetry operation no. 29 is a -4 axis
symaxes : the symmetry operation no. 30 is a 4-axis
symplanes : the symmetry operation no. 31 is a mirror plane
symaxes : the symmetry operation no. 32 is a 2-axis
symaxes : the symmetry operation no. 33 is a 3-axis
symspgr : the symmetry operation no. 34 is a -3 axis
symaxes : the symmetry operation no. 35 is a 3-axis
symspgr : the symmetry operation no. 36 is a -3 axis
symaxes : the symmetry operation no. 37 is a 3-axis
symspgr : the symmetry operation no. 38 is a -3 axis
symaxes : the symmetry operation no. 39 is a 3-axis
symspgr : the symmetry operation no. 40 is a -3 axis
symplanes : the symmetry operation no. 41 is a mirror plane
symaxes : the symmetry operation no. 42 is a 2-axis
symplanes : the symmetry operation no. 43 is a mirror plane
symaxes : the symmetry operation no. 44 is a 2-axis
symspgr : the symmetry operation no. 45 is a -4 axis
symaxes : the symmetry operation no. 46 is a 4-axis
symspgr : the symmetry operation no. 47 is a -4 axis
symaxes : the symmetry operation no. 48 is a 4-axis
symspgr : the symmetry operation no. 49 is a pure translation
symspgr : the symmetry operation no. 50 is an inversion
symaxes : the symmetry operation no. 51 is a 2_1-axis
symplanes : the symmetry operation no. 52 is an n plane
symaxes : the symmetry operation no. 53 is a 2_1-axis
symplanes : the symmetry operation no. 54 is an n plane
symaxes : the symmetry operation no. 55 is a 2_1-axis
symplanes : the symmetry operation no. 56 is an n plane
symplanes : the symmetry operation no. 57 is an n plane
symaxes : the symmetry operation no. 58 is a 2-axis
symspgr : the symmetry operation no. 59 is a -4 axis
symaxes : the symmetry operation no. 60 is a 4_2-axis
symplanes : the symmetry operation no. 61 is an a,b, or c plane
symaxes : the symmetry operation no. 62 is a 2_1-axis
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 4_2-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -3 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -3 axis
symaxes : the symmetry operation no. 69 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 70 is a -3 axis
symaxes : the symmetry operation no. 71 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 72 is a -3 axis
symplanes : the symmetry operation no. 73 is an n plane
symaxes : the symmetry operation no. 74 is a 2-axis
symspgr : the symmetry operation no. 75 is a -4 axis
symaxes : the symmetry operation no. 76 is a 4_2-axis
symspgr : the symmetry operation no. 77 is a -4 axis
symaxes : the symmetry operation no. 78 is a 4_2-axis
symplanes : the symmetry operation no. 79 is an a,b, or c plane
symaxes : the symmetry operation no. 80 is a 2_1-axis
symaxes : the symmetry operation no. 81 is a 3-axis
symspgr : the symmetry operation no. 82 is a -3 axis
symaxes : the symmetry operation no. 83 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 84 is a -3 axis
symaxes : the symmetry operation no. 85 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 86 is a -3 axis
symaxes : the symmetry operation no. 87 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 88 is a -3 axis
symplanes : the symmetry operation no. 89 is an n plane
symaxes : the symmetry operation no. 90 is a 2-axis
symplanes : the symmetry operation no. 91 is an a,b, or c plane
symaxes : the symmetry operation no. 92 is a 2_1-axis
symspgr : the symmetry operation no. 93 is a -4 axis
symaxes : the symmetry operation no. 94 is a 4_2-axis
symspgr : the symmetry operation no. 95 is a -4 axis
symaxes : the symmetry operation no. 96 is a 4_2-axis
symspgr : spgroup= 229 Im -3 m (=Oh^9)
getkgrid : length of smallest supercell vector (bohr)= 8.010000E+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= 70 and mkmem = 70, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 70 and mkqmem = 70, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 70 and mk1mem = 70, ground state wf handled in
core.

Symmetries : space group Im -3 m (#229); Bravais cI (body-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 8.010000E+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= 4
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00

getng is called for the coarse grid:
For input ecut= 1.984500E+01 best grid ngfft= 30 30 30
max ecut= 2.307416E+01
getng: value of mgfft= 30 and nfft= 27000
getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30
getmpw: optimal value of mpw= 1112

getng is called for the fine grid:
For input ecut= 6.615000E+01 best grid ngfft= 54 54 54
max ecut= 7.476029E+01
getng: value of mgfft= 54 and nfft= 157464
getng: values of ngfft(4),ngfft(5),ngfft(6) 55 55 54

getdim_nloc : deduce lmnmax = 13, lnmax = 5,
lmnmaxso= 13, lnmaxso= 5.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 17 xclevel =
1
lmnmax = 13 lnmax = 5 mband = 11 mffmem =
1
P mgfft = 30 mkmem = 70 mpssoang= 3 mpw =
1112
mqgrid = 3001 natom = 1 nfft = 27000 nkpt =
70
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 48 n1xccc = 1 ntypat = 1 occopt =
4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 58.804 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 13.067 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================

Biggest array : pawfgrtab%gylm(gr), with 13.8381 MBytes.
memana : allocated an array of 13.838 Mbytes, for testing purposes.
memana : allocated 58.804 Mbytes, for testing purposes.
The job will continue.
npband= 0 1
npband= 1 1
-outvars: echo values of preprocessed input variables --------
npband= 0 1
npband= 1 1
acell 8.0100000000E+00 8.0100000000E+00 8.0100000000E+00 Bohr
amu 4.00780000E+01
dilatmx 1.05000000E+00
ecut 1.80000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 3
ixc 7
kpt -2.50000000E-02 -2.50000000E-02 7.50000000E-02
-2.50000000E-02 -2.50000000E-02 1.75000000E-01
-2.50000000E-02 -2.50000000E-02 2.75000000E-01
-2.50000000E-02 -2.50000000E-02 3.75000000E-01
-2.50000000E-02 -2.50000000E-02 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 2.50000000E-02
-7.50000000E-02 -7.50000000E-02 2.25000000E-01
-2.50000000E-02 -1.25000000E-01 2.75000000E-01
-7.50000000E-02 -7.50000000E-02 3.25000000E-01
-2.50000000E-02 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -7.50000000E-02 4.25000000E-01
-2.50000000E-02 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 -4.75000000E-01
-2.50000000E-02 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -1.25000000E-01 7.50000000E-02
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -1.75000000E-01 4.25000000E-01
-2.50000000E-02 -2.25000000E-01 4.75000000E-01
-1.25000000E-01 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -1.75000000E-01 -4.75000000E-01
-2.50000000E-02 -2.25000000E-01 -4.25000000E-01
-1.25000000E-01 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 -3.75000000E-01
-7.50000000E-02 -2.75000000E-01 2.50000000E-02
-1.75000000E-01 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -1.75000000E-01 1.25000000E-01
-1.75000000E-01 -1.75000000E-01 -4.75000000E-01
-1.25000000E-01 -2.25000000E-01 -4.25000000E-01
-7.50000000E-02 -2.75000000E-01 -3.75000000E-01
-2.50000000E-02 -3.25000000E-01 -3.25000000E-01
-1.75000000E-01 -1.75000000E-01 -3.75000000E-01
-1.25000000E-01 -2.25000000E-01 -3.25000000E-01
-7.50000000E-02 -3.75000000E-01 2.50000000E-02
-1.75000000E-01 -2.75000000E-01 2.50000000E-02
-1.25000000E-01 -3.25000000E-01 7.50000000E-02
-2.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -2.25000000E-01 1.75000000E-01
-2.25000000E-01 -2.25000000E-01 -3.25000000E-01
-1.75000000E-01 -2.75000000E-01 -2.75000000E-01
-7.50000000E-02 -4.75000000E-01 2.50000000E-02
-1.75000000E-01 -3.75000000E-01 2.50000000E-02
-1.25000000E-01 -4.25000000E-01 7.50000000E-02
-2.75000000E-01 -2.75000000E-01 2.50000000E-02
-2.25000000E-01 -3.25000000E-01 7.50000000E-02
-1.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -3.25000000E-01 1.75000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 8.01000000E+01
kptrlatt 10 0 10 0 10 10 -10-10 0
P mkmem 70
natom 1
nband 11
ngfft 30 30 30
ngfftdg 54 54 54
nkpt 70
nstep 20
nsym 48
ntime 20
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optcell 1
pawecutdg 6.00000000E+01 Hartree
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-09 Hartree
tsmear 5.00000000E-03 Hartree
typat 1
useylm 1
wtk 0.00400 0.01200 0.01200 0.01200 0.01200 0.01200
0.00400 0.01200 0.01200 0.02400 0.01200 0.02400
0.01200 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.01200 0.02400 0.02400 0.01200 0.01200
0.02400 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.00400 0.01200 0.01200 0.02400 0.02400
0.02400 0.01200 0.02400 0.01200 0.00400 0.00400
0.01200 0.02400 0.02400 0.01200 0.02400 0.02400
0.01200 0.02400
outvar1 : prtvol=0, do not print more k-points.
znucl 20.00000

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

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency.

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

dtsetcopy : copying area algalch the actual size ( 1) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 70) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 1) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 1) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)

getdim_nloc : deduce lmnmax = 13, lnmax = 5,
lmnmaxso= 13, lnmaxso= 5.
Unit cell volume ucvol= 2.5696120E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees

Coarse grid specifications (used for wave-functions):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 19.845 => boxcut(ratio)= 2.15659

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 66.150 => boxcut(ratio)= 2.12618
- pspatm: opening atomic psp file 20ca.paw_lda
Paw atomic data for element Ca - Generated by AtomPAW (N. Holzwarth) +
AtomPAW2Abinit v3.1.1
20.00000 10.00000 20070430 znucl, zion, pspdat
7 7 2 0 766 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 1.90000000
4 radial meshes are used:
- mesh 1: r(i)=step*(i-1), size= 766 , step= 0.25000E-02
- mesh 2: r(i)=step*(i-1), size= 761 , step= 0.25000E-02
- mesh 3: r(i)=step*(i-1), size= 896 , step= 0.25000E-02
- mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
pspatm: atomic psp has been read and splines computed

1.26000913E+02 ecore*ucvol(ha*bohr**3)
wfconv: 11 bands initialized randomly with npw= 1058, for ikpt= 1
wfconv: 11 bands initialized randomly with npw= 1074, for ikpt= 2
wfconv: 11 bands initialized randomly with npw= 1076, for ikpt= 3
wfconv: 11 bands initialized randomly with npw= 1080, for ikpt= 4
wfconv: 11 bands initialized randomly with npw= 1086, for ikpt= 5
wfconv: 11 bands initialized randomly with npw= 1077, for ikpt= 6
wfconv: 11 bands initialized randomly with npw= 1073, for ikpt= 7
wfconv: 11 bands initialized randomly with npw= 1074, for ikpt= 8
wfconv: 11 bands initialized randomly with npw= 1082, for ikpt= 9
wfconv: 11 bands initialized randomly with npw= 1084, for ikpt= 10
wfconv: 11 bands initialized randomly with npw= 1086, for ikpt= 11
wfconv: 11 bands initialized randomly with npw= 1082, for ikpt= 12
wfconv: 11 bands initialized randomly with npw= 1088, for ikpt= 13
wfconv: 11 bands initialized randomly with npw= 1089, for ikpt= 14
wfconv: 11 bands initialized randomly with npw= 1074, for ikpt= 15
wfconv: 11 bands initialized randomly with npw= 1074, for ikpt= 16
wfconv: 11 bands initialized randomly with npw= 1085, for ikpt= 17
wfconv: 11 bands initialized randomly with npw= 1085, for ikpt= 18
wfconv: 11 bands initialized randomly with npw= 1085, for ikpt= 19
wfconv: 11 bands initialized randomly with npw= 1088, for ikpt= 20
wfconv: 11 bands initialized randomly with npw= 1083, for ikpt= 21
wfconv: 11 bands initialized randomly with npw= 1091, for ikpt= 22
wfconv: 11 bands initialized randomly with npw= 1089, for ikpt= 23
wfconv: 11 bands initialized randomly with npw= 1088, for ikpt= 24
wfconv: 11 bands initialized randomly with npw= 1077, for ikpt= 25
wfconv: 11 bands initialized randomly with npw= 1076, for ikpt= 26
wfconv: 11 bands initialized randomly with npw= 1075, for ikpt= 27
wfconv: 11 bands initialized randomly with npw= 1071, for ikpt= 28
wfconv: 11 bands initialized randomly with npw= 1091, for ikpt= 29
wfconv: 11 bands initialized randomly with npw= 1095, for ikpt= 30
wfconv: 11 bands initialized randomly with npw= 1094, for ikpt= 31
wfconv: 11 bands initialized randomly with npw= 1087, for ikpt= 32
wfconv: 11 bands initialized randomly with npw= 1099, for ikpt= 33
wfconv: 11 bands initialized randomly with npw= 1092, for ikpt= 34
wfconv: 11 bands initialized randomly with npw= 1080, for ikpt= 35
wfconv: 11 bands initialized randomly with npw= 1083, for ikpt= 36
wfconv: 11 bands initialized randomly with npw= 1085, for ikpt= 37
wfconv: 11 bands initialized randomly with npw= 1083, for ikpt= 38
wfconv: 11 bands initialized randomly with npw= 1078, for ikpt= 39
wfconv: 11 bands initialized randomly with npw= 1076, for ikpt= 40
wfconv: 11 bands initialized randomly with npw= 1112, for ikpt= 41
wfconv: 11 bands initialized randomly with npw= 1106, for ikpt= 42
wfconv: 11 bands initialized randomly with npw= 1081, for ikpt= 43
wfconv: 11 bands initialized randomly with npw= 1089, for ikpt= 44
wfconv: 11 bands initialized randomly with npw= 1085, for ikpt= 45
wfconv: 11 bands initialized randomly with npw= 1087, for ikpt= 46
wfconv: 11 bands initialized randomly with npw= 1086, for ikpt= 47
wfconv: 11 bands initialized randomly with npw= 1085, for ikpt= 48
wfconv: 11 bands initialized randomly with npw= 1090, for ikpt= 49
wfconv: 11 bands initialized randomly with npw= 1082, for ikpt= 50

setup2: Arith. and geom. avg. npw (full set) are 1084.888 1084.866
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
initro : for itypat= 1, take decay length= 0.7000,
initro : indeed, coreel= 10.0000, nval= 10 and densty= 0.0000E+00.

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

BROYDEN STEP NUMBER 0
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 8.0100000000E+00 8.0100000000E+00 8.0100000000E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5696120050E+02 Bohr^3

xred=
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 60.000 => boxcut(ratio)= 2.23249

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= 74.760291 Hartrees makes boxcut=2

ewald : nr and ng are 1 and 25

****** TOTAL Dij in Ha (atom 1) *****
1.74069 -0.47474 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.47474 0.13330 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.08038 0.00000 0.00000 0.01984 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.08038 0.00000 0.00000 0.01984
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08038 0.00000 0.00000
0.01984 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01984 0.00000 0.00000 0.36239 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01984 0.00000 0.00000 0.36239
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01984 0.00000 0.00000
0.36239 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.12427 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.12427 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.12427 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.12427 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 6.76E-01 1.20E+00 7.54E-01 8.30E-01 4.63E-01 1.61E-01 1.65E-01
1.59E-01
res: 2.89E-01 1.63E-01 2.08E-01
ene: -1.56E+00 -7.06E-01 -6.03E-01 -4.49E-01 4.81E-02 1.01E-01 1.48E-01
2.08E-01
ene: 2.50E-01 3.76E-01 5.30E-01
res: 9.83E-02 3.83E-02 2.30E-02 8.46E-02 9.28E-02 1.24E-01 1.98E-02
2.54E-02
res: 5.82E-02 1.59E-01 1.18E-01
ene: -1.62E+00 -8.59E-01 -8.55E-01 -8.50E-01 4.47E-02 1.58E-01 1.61E-01
1.68E-01
ene: 1.85E-01 2.18E-01 7.30E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6231E+00 -8.5929E-01 -8.5526E-01 -8.5013E-01 4.4700E-02 1.5764E-01
1.6124E-01 1.6849E-01 1.8480E-01 2.1801E-01 7.3000E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 7.15E-01 9.73E-01 7.21E-01 6.76E-01 6.67E-01 1.75E-01 2.34E-01
2.32E-01
res: 1.47E-01 1.60E-01 2.54E-01
ene: -1.55E+00 -7.52E-01 -6.72E-01 -4.69E-01 1.05E-01 1.56E-01 1.86E-01
2.05E-01
ene: 2.35E-01 3.30E-01 4.06E-01
res: 1.32E-01 2.06E-02 1.89E-02 3.71E-02 4.62E-02 6.59E-02 2.55E-02
2.81E-02
res: 2.06E-02 8.10E-02 9.50E-02
ene: -1.62E+00 -8.60E-01 -8.58E-01 -8.57E-01 5.63E-02 1.56E-01 1.61E-01
1.72E-01
ene: 1.84E-01 1.98E-01 6.03E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6175E+00 -8.5956E-01 -8.5804E-01 -8.5698E-01 5.6325E-02 1.5587E-01
1.6056E-01 1.7187E-01 1.8399E-01 1.9848E-01 6.0272E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 6.37E-01 6.01E-01 7.10E-01 6.93E-01 1.75E-01 3.23E-01 2.45E-01
4.91E-01
res: 1.63E-01 2.25E-01 1.91E-01
ene: -1.51E+00 -7.81E-01 -7.10E-01 -5.84E-01 1.34E-01 1.55E-01 1.87E-01
2.13E-01
ene: 2.38E-01 3.28E-01 5.77E-01
res: 1.37E-01 3.21E-02 1.41E-02 2.48E-02 8.13E-03 2.08E-02 1.88E-02
3.13E-02
res: 2.44E-02 6.25E-02 6.35E-02
ene: -1.61E+00 -8.61E-01 -8.59E-01 -8.54E-01 8.42E-02 1.50E-01 1.64E-01
1.81E-01
ene: 1.84E-01 1.97E-01 5.12E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6094E+00 -8.6100E-01 -8.5860E-01 -8.5412E-01 8.4248E-02 1.4996E-01
1.6437E-01 1.8086E-01 1.8439E-01 1.9661E-01 5.1157E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 6.94E-01 5.46E-01 7.67E-01 8.96E-01 5.75E-01 3.18E-01 1.94E-01
2.85E-01
res: 1.22E-01 3.06E-01 2.20E-01
ene: -1.58E+00 -7.68E-01 -6.94E-01 -5.95E-01 9.87E-02 1.20E-01 1.53E-01
1.99E-01
ene: 2.38E-01 2.87E-01 8.45E-01
res: 1.40E-01 5.15E-02 5.82E-02 1.21E-01 6.39E-02 4.34E-02 1.01E-01
1.83E-02
res: 2.03E-02 7.50E-02 9.63E-02
ene: -1.61E+00 -8.59E-01 -8.55E-01 -8.32E-01 1.09E-01 1.62E-01 1.66E-01
1.85E-01
ene: 1.88E-01 2.24E-01 4.47E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6095E+00 -8.5912E-01 -8.5535E-01 -8.3225E-01 1.0870E-01 1.6208E-01
1.6579E-01 1.8537E-01 1.8778E-01 2.2429E-01 4.4663E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 6.68E-01 9.19E-01 9.19E-01 6.25E-01 3.40E-01 3.59E-01 1.80E-01
1.61E-01
res: 2.51E-01 1.35E-01 2.08E-01
ene: -1.46E+00 -7.85E-01 -7.42E-01 -6.47E-01 1.29E-01 1.48E-01 1.83E-01
2.16E-01
ene: 2.85E-01 3.43E-01 4.97E-01
res: 4.45E-02 2.26E-02 1.53E-02 2.89E-02 2.28E-02 1.56E-02 8.09E-03
3.05E-03
res: 1.25E-02 3.04E-02 2.13E-02
ene: -1.62E+00 -8.62E-01 -8.59E-01 -8.55E-01 1.13E-01 1.42E-01 1.83E-01
1.89E-01
ene: 1.90E-01 2.11E-01 3.15E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6232E+00 -8.6242E-01 -8.5930E-01 -8.5454E-01 1.1298E-01 1.4243E-01
1.8268E-01 1.8857E-01 1.9005E-01 2.1096E-01 3.1501E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 8.47E-01 7.91E-01 8.14E-01 7.36E-01 1.80E-01 1.39E-01 1.31E-01
3.86E-01
res: 2.73E-01 3.75E-01 2.93E-01
ene: -1.47E+00 -7.77E-01 -6.75E-01 -4.76E-01 8.52E-02 9.64E-02 1.88E-01
2.05E-01
ene: 2.64E-01 3.24E-01 5.68E-01
res: 1.64E-01 1.34E-02 5.12E-02 8.25E-02 5.63E-02 7.83E-02 4.70E-02
1.97E-02
res: 4.52E-02 6.37E-02 1.47E-01
ene: -1.61E+00 -8.59E-01 -8.56E-01 -8.52E-01 5.30E-02 1.59E-01 1.63E-01
1.79E-01
ene: 1.82E-01 1.94E-01 6.49E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6130E+00 -8.5926E-01 -8.5583E-01 -8.5170E-01 5.3045E-02 1.5906E-01
1.6290E-01 1.7878E-01 1.8173E-01 1.9420E-01 6.4882E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 5.80E-01 6.37E-01 6.40E-01 8.74E-01 3.18E-01 1.79E-01 3.63E-01
2.42E-01
res: 1.38E-01 2.02E-01 2.87E-01
ene: -1.52E+00 -7.59E-01 -7.16E-01 -5.88E-01 1.15E-01 1.56E-01 1.79E-01
2.07E-01
ene: 2.39E-01 2.85E-01 4.63E-01
res: 1.53E-01 2.56E-02 1.82E-02 2.91E-02 3.30E-02 4.63E-02 1.62E-02
1.94E-02
res: 2.53E-02 5.22E-02 7.85E-02
ene: -1.61E+00 -8.60E-01 -8.59E-01 -8.57E-01 6.25E-02 1.54E-01 1.55E-01
1.77E-01
ene: 1.83E-01 1.97E-01 5.72E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6144E+00 -8.5976E-01 -8.5852E-01 -8.5728E-01 6.2520E-02 1.5370E-01
1.5526E-01 1.7681E-01 1.8338E-01 1.9717E-01 5.7204E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 6.20E-01 1.04E+00 5.35E-01 5.83E-01 4.37E-01 2.71E-01 3.35E-01
1.90E-01
res: 2.43E-01 2.47E-01 1.89E-01
ene: -1.48E+00 -7.71E-01 -7.42E-01 -5.54E-01 1.49E-01 1.66E-01 1.85E-01
2.06E-01
ene: 2.88E-01 3.42E-01 7.50E-01
res: 1.05E-01 1.05E-02 1.04E-02 2.37E-02 7.74E-03 8.29E-03 5.37E-03
7.48E-03
res: 2.32E-02 2.75E-02 4.70E-02
ene: -1.62E+00 -8.60E-01 -8.60E-01 -8.58E-01 7.53E-02 1.51E-01 1.53E-01
1.79E-01
ene: 1.82E-01 1.86E-01 5.18E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6178E+00 -8.6048E-01 -8.5963E-01 -8.5762E-01 7.5254E-02 1.5120E-01
1.5261E-01 1.7933E-01 1.8198E-01 1.8621E-01 5.1772E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 8.28E-01 9.86E-01 7.24E-01 7.94E-01 7.43E-01 1.56E-01 1.45E-01
2.11E-01
res: 2.15E-01 2.62E-01 2.12E-01
ene: -1.56E+00 -7.50E-01 -6.91E-01 -5.35E-01 1.26E-01 1.58E-01 1.88E-01
2.16E-01
ene: 3.27E-01 4.00E-01 5.93E-01
res: 2.23E-01 1.56E-02 1.10E-02 4.89E-02 3.05E-02 1.07E-02 2.43E-02
2.84E-02
res: 1.99E-02 1.78E-02 8.40E-02
ene: -1.60E+00 -8.60E-01 -8.60E-01 -8.55E-01 8.53E-02 1.48E-01 1.51E-01
1.83E-01
ene: 1.87E-01 1.91E-01 4.85E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6050E+00 -8.6043E-01 -8.5971E-01 -8.5485E-01 8.5296E-02 1.4800E-01
1.5143E-01 1.8286E-01 1.8703E-01 1.9111E-01 4.8475E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 8.40E-01 5.78E-01 5.30E-01 7.10E-01 4.26E-01 2.69E-01 2.47E-01
2.26E-01
res: 2.11E-01 3.33E-01 1.60E-01
ene: -1.53E+00 -7.98E-01 -7.22E-01 -6.59E-01 1.26E-01 1.66E-01 2.15E-01
2.54E-01
ene: 2.61E-01 3.37E-01 4.66E-01
res: 7.07E-02 1.82E-02 3.54E-02 8.60E-03 1.73E-02 4.47E-02 7.80E-03
1.40E-02
res: 1.79E-02 3.81E-02 2.82E-02
ene: -1.62E+00 -8.61E-01 -8.60E-01 -8.55E-01 1.01E-01 1.47E-01 1.53E-01
1.83E-01
ene: 1.91E-01 2.00E-01 4.40E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6198E+00 -8.6112E-01 -8.6012E-01 -8.5503E-01 1.0101E-01 1.4674E-01
1.5332E-01 1.8271E-01 1.9142E-01 2.0032E-01 4.4003E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 5.47E-01 7.43E-01 1.37E+00 1.01E+00 2.67E-01 2.13E-01 1.97E-01
2.71E-01
res: 2.43E-01 1.54E-01 3.30E-01
ene: -1.44E+00 -7.40E-01 -6.13E-01 -5.82E-01 1.60E-01 1.81E-01 2.09E-01
2.21E-01
ene: 2.74E-01 3.72E-01 6.03E-01
res: 4.42E-02 1.06E-02 2.19E-02 2.15E-02 7.12E-03 4.95E-03 9.61E-03
6.26E-03
res: 9.63E-03 2.19E-02 3.14E-02
ene: -1.62E+00 -8.61E-01 -8.59E-01 -8.56E-01 1.11E-01 1.44E-01 1.55E-01
1.83E-01
ene: 1.86E-01 2.09E-01 3.83E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6222E+00 -8.6062E-01 -8.5889E-01 -8.5646E-01 1.1075E-01 1.4359E-01
1.5494E-01 1.8324E-01 1.8649E-01 2.0878E-01 3.8335E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 5.51E-01 7.79E-01 9.68E-01 8.44E-01 7.21E-01 1.46E-01 1.04E-01
1.64E-01
res: 2.35E-01 1.24E-01 9.95E-02
ene: -1.58E+00 -7.14E-01 -6.54E-01 -3.87E-01 1.17E-01 1.44E-01 1.78E-01
2.14E-01
ene: 2.51E-01 2.94E-01 5.75E-01
res: 1.15E-01 2.78E-02 1.06E-02 4.57E-02 2.26E-02 8.28E-03 8.17E-03
2.99E-02
res: 2.67E-02 3.67E-02 2.59E-02
ene: -1.61E+00 -8.62E-01 -8.59E-01 -8.57E-01 1.19E-01 1.43E-01 1.64E-01
1.84E-01
ene: 1.92E-01 2.21E-01 3.54E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6141E+00 -8.6180E-01 -8.5903E-01 -8.5732E-01 1.1936E-01 1.4304E-01
1.6385E-01 1.8432E-01 1.9169E-01 2.2071E-01 3.5449E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 7.21E-01 6.47E-01 8.82E-01 9.10E-01 4.34E-01 3.00E-01 1.93E-01
2.42E-01
res: 2.03E-01 1.62E-01 1.54E-01
ene: -1.51E+00 -7.51E-01 -6.91E-01 -5.79E-01 1.71E-01 1.90E-01 2.03E-01
2.35E-01
ene: 2.97E-01 3.83E-01 5.38E-01
res: 6.01E-02 1.82E-02 3.34E-02 1.48E-02 9.79E-03 1.37E-02 8.31E-03
1.56E-02
res: 2.93E-02 3.68E-02 5.43E-02
ene: -1.62E+00 -8.62E-01 -8.60E-01 -8.51E-01 1.22E-01 1.45E-01 1.80E-01
1.88E-01
ene: 1.95E-01 2.39E-01 3.38E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6191E+00 -8.6186E-01 -8.5970E-01 -8.5086E-01 1.2157E-01 1.4517E-01
1.8012E-01 1.8788E-01 1.9534E-01 2.3939E-01 3.3840E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 5.16E-01 8.13E-01 9.67E-01 5.60E-01 5.00E-01 2.49E-01 3.01E-01
2.81E-01
res: 3.32E-01 4.19E-01 1.08E-01
ene: -1.67E+00 -7.67E-01 -6.95E-01 -5.80E-01 1.13E-01 1.60E-01 2.00E-01
2.33E-01
ene: 3.39E-01 4.20E-01 5.51E-01
res: 2.90E-01 2.07E-02 3.93E-02 3.70E-02 5.67E-02 1.65E-02 1.61E-02
4.98E-02
res: 6.98E-02 8.59E-02 6.89E-02
ene: -1.59E+00 -8.60E-01 -8.58E-01 -8.53E-01 1.27E-01 1.47E-01 1.75E-01
1.91E-01
ene: 2.09E-01 2.65E-01 3.52E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.5916E+00 -8.5992E-01 -8.5829E-01 -8.5274E-01 1.2683E-01 1.4697E-01
1.7525E-01 1.9071E-01 2.0943E-01 2.6497E-01 3.5180E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.01E+00 7.97E-01 7.38E-01 6.92E-01 4.43E-01 3.03E-01 1.55E-01
2.18E-01
res: 2.29E-01 2.45E-01 3.17E-01
ene: -1.45E+00 -7.77E-01 -6.87E-01 -3.89E-01 1.17E-01 1.55E-01 1.96E-01
2.56E-01
ene: 3.40E-01 3.81E-01 4.45E-01
res: 1.04E-01 2.34E-02 5.81E-03 4.17E-02 2.16E-02 1.05E-02 7.88E-03
3.30E-02
res: 2.00E-02 9.85E-02 7.60E-02
ene: -1.62E+00 -8.60E-01 -8.59E-01 -8.55E-01 6.95E-02 1.55E-01 1.61E-01
1.76E-01
ene: 1.86E-01 1.95E-01 5.64E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6178E+00 -8.6029E-01 -8.5882E-01 -8.5526E-01 6.9507E-02 1.5464E-01
1.6074E-01 1.7607E-01 1.8590E-01 1.9459E-01 5.6408E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 5.53E-01 1.38E+00 5.52E-01 8.32E-01 7.41E-01 2.10E-01 2.65E-01
2.07E-01
res: 2.80E-01 1.79E-01 2.35E-01
ene: -1.59E+00 -7.62E-01 -6.65E-01 -5.33E-01 9.99E-02 1.80E-01 1.90E-01
2.32E-01
ene: 2.78E-01 4.02E-01 4.80E-01
res: 1.37E-01 1.63E-02 4.14E-02 6.56E-02 1.30E-01 6.30E-02 1.50E-02
1.74E-02
res: 6.06E-02 1.02E-01 9.63E-02
ene: -1.61E+00 -8.59E-01 -8.58E-01 -8.55E-01 6.71E-02 1.58E-01 1.61E-01
1.72E-01
ene: 1.86E-01 2.04E-01 6.45E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6105E+00 -8.5919E-01 -8.5780E-01 -8.5457E-01 6.7129E-02 1.5758E-01
1.6110E-01 1.7240E-01 1.8600E-01 2.0445E-01 6.4457E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 6.22E-01 1.42E+00 7.94E-01 6.82E-01 1.96E-01 2.21E-01 3.65E-01
2.85E-01
res: 1.20E-01 2.19E-01 3.23E-01
ene: -1.53E+00 -7.48E-01 -6.44E-01 -6.03E-01 1.28E-01 1.77E-01 2.09E-01
2.21E-01
ene: 2.57E-01 3.39E-01 5.22E-01
res: 8.22E-02 1.22E-02 2.09E-02 5.39E-02 3.13E-02 1.08E-02 2.60E-02
1.28E-02
res: 1.50E-02 6.54E-02 4.95E-02
ene: -1.62E+00 -8.60E-01 -8.59E-01 -8.53E-01 9.61E-02 1.47E-01 1.52E-01
1.84E-01
ene: 1.92E-01 2.02E-01 4.83E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6195E+00 -8.6042E-01 -8.5940E-01 -8.5331E-01 9.6090E-02 1.4702E-01
1.5154E-01 1.8387E-01 1.9162E-01 2.0175E-01 4.8286E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 5.45E-01 5.04E-01 9.80E-01 7.57E-01 2.14E-01 1.50E-01 3.30E-01
3.36E-01
res: 9.61E-02 2.04E-01 1.36E-01
ene: -1.51E+00 -7.89E-01 -6.67E-01 -6.12E-01 1.42E-01 1.68E-01 1.93E-01
2.25E-01
ene: 2.66E-01 3.22E-01 4.82E-01
res: 9.52E-02 8.72E-03 2.43E-02 2.11E-02 9.71E-03 3.63E-02 1.70E-02
1.97E-02
res: 7.31E-03 2.67E-02 3.79E-02
ene: -1.62E+00 -8.61E-01 -8.60E-01 -8.56E-01 1.10E-01 1.45E-01 1.48E-01
1.83E-01
ene: 1.92E-01 2.12E-01 4.40E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6180E+00 -8.6133E-01 -8.6000E-01 -8.5569E-01 1.1000E-01 1.4540E-01
1.4786E-01 1.8328E-01 1.9212E-01 2.1184E-01 4.4048E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 5.69E-01 6.49E-01 5.91E-01 1.45E+00 1.60E-01 1.58E-01 1.68E-01
5.26E-01
res: 1.26E-01 2.52E-01 1.24E-01
ene: -1.60E+00 -8.26E-01 -7.48E-01 -5.74E-01 1.14E-01 1.57E-01 1.70E-01
2.26E-01
ene: 2.68E-01 3.90E-01 4.86E-01
res: 1.34E-01 4.27E-02 8.37E-03 2.93E-02 1.65E-02 1.80E-02 1.76E-02
7.91E-03
res: 2.16E-02 1.89E-02 4.49E-02
ene: -1.61E+00 -8.62E-01 -8.60E-01 -8.55E-01 1.20E-01 1.44E-01 1.50E-01
1.83E-01
ene: 1.92E-01 2.24E-01 3.89E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6142E+00 -8.6170E-01 -8.5978E-01 -8.5500E-01 1.2046E-01 1.4414E-01
1.4988E-01 1.8264E-01 1.9202E-01 2.2444E-01 3.8881E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 5.96E-01 7.56E-01 6.18E-01 6.54E-01 5.19E-01 2.67E-01 1.56E-01
1.95E-01
res: 1.39E-01 1.74E-01 6.75E-02
ene: -1.63E+00 -7.44E-01 -6.95E-01 -6.16E-01 1.39E-01 1.61E-01 1.92E-01
2.37E-01
ene: 2.61E-01 3.10E-01 4.52E-01
res: 2.14E-01 8.53E-03 2.07E-02 5.17E-02 7.44E-03 5.29E-02 1.25E-02
1.75E-02
res: 3.74E-02 4.38E-02 2.54E-02
ene: -1.61E+00 -8.62E-01 -8.60E-01 -8.54E-01 1.19E-01 1.44E-01 1.50E-01
1.87E-01
ene: 1.91E-01 2.25E-01 3.88E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6086E+00 -8.6187E-01 -8.6003E-01 -8.5402E-01 1.1901E-01 1.4371E-01
1.5033E-01 1.8710E-01 1.9060E-01 2.2466E-01 3.8801E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 5.43E-01 5.92E-01 8.39E-01 6.93E-01 7.86E-01 3.55E-01 1.64E-01
2.67E-01
res: 1.50E-01 8.38E-02 1.30E-01
ene: -1.65E+00 -8.69E-01 -7.64E-01 -6.08E-01 1.29E-01 1.58E-01 1.85E-01
2.40E-01
ene: 2.57E-01 2.84E-01 6.88E-01
res: 1.05E-01 8.35E-02 1.88E-02 4.85E-02 2.62E-02 4.61E-02 1.52E-02
2.95E-02
res: 1.73E-02 2.73E-02 8.17E-02
ene: -1.61E+00 -8.61E-01 -8.49E-01 -8.25E-01 1.29E-01 1.46E-01 1.67E-01
1.89E-01
ene: 1.99E-01 2.58E-01 3.83E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6147E+00 -8.6061E-01 -8.4884E-01 -8.2505E-01 1.2930E-01 1.4601E-01
1.6679E-01 1.8945E-01 1.9901E-01 2.5766E-01 3.8269E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 6.61E-01 6.49E-01 7.71E-01 7.15E-01 5.24E-01 1.97E-01 1.67E-01
1.99E-01
res: 1.85E-01 1.65E-01 1.71E-01
ene: -1.52E+00 -7.66E-01 -6.88E-01 -6.42E-01 1.30E-01 1.69E-01 2.06E-01
2.43E-01
ene: 2.82E-01 3.29E-01 5.52E-01
res: 1.18E-01 6.86E-03 1.45E-02 3.23E-02 5.71E-03 4.51E-03 9.54E-03
8.13E-03
res: 2.36E-02 2.31E-02 4.45E-02
ene: -1.61E+00 -8.62E-01 -8.60E-01 -8.57E-01 1.31E-01 1.42E-01 1.56E-01
1.85E-01
ene: 1.91E-01 2.61E-01 3.29E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6127E+00 -8.6212E-01 -8.6003E-01 -8.5690E-01 1.3127E-01 1.4244E-01
1.5602E-01 1.8536E-01 1.9094E-01 2.6122E-01 3.2869E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 6.38E-01 8.03E-01 8.07E-01 6.75E-01 2.84E-01 3.81E-01 1.68E-01
1.60E-01
res: 4.12E-01 1.55E-01 1.70E-01
ene: -1.56E+00 -8.07E-01 -7.39E-01 -5.33E-01 1.10E-01 1.55E-01 1.87E-01
2.46E-01
ene: 2.86E-01 4.71E-01 5.08E-01
res: 9.93E-02 2.28E-02 2.53E-02 3.59E-02 9.67E-03 1.70E-02 1.11E-02
3.04E-02
res: 3.48E-02 6.36E-02 2.76E-02
ene: -1.61E+00 -8.61E-01 -8.57E-01 -8.55E-01 1.32E-01 1.44E-01 1.61E-01
1.87E-01
ene: 1.92E-01 2.59E-01 3.25E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6148E+00 -8.6111E-01 -8.5713E-01 -8.5492E-01 1.3228E-01 1.4408E-01
1.6085E-01 1.8737E-01 1.9211E-01 2.5908E-01 3.2452E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 7.50E-01 5.67E-01 9.78E-01 8.74E-01 3.56E-01 1.46E-01 2.29E-01
1.47E-01
res: 2.11E-01 1.75E-01 2.09E-01
ene: -1.56E+00 -7.71E-01 -6.98E-01 -5.88E-01 1.08E-01 1.48E-01 1.78E-01
2.18E-01
ene: 2.58E-01 4.07E-01 5.33E-01
res: 1.57E-01 3.58E-02 1.14E-02 1.64E-02 1.42E-02 7.71E-03 8.52E-03
2.09E-02
res: 2.74E-02 2.88E-02 6.51E-02
ene: -1.61E+00 -8.62E-01 -8.59E-01 -8.56E-01 1.31E-01 1.41E-01 1.65E-01
1.85E-01
ene: 1.93E-01 2.74E-01 3.06E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6072E+00 -8.6196E-01 -8.5922E-01 -8.5591E-01 1.3142E-01 1.4050E-01
1.6510E-01 1.8519E-01 1.9305E-01 2.7372E-01 3.0625E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 5.73E-01 6.01E-01 8.21E-01 5.48E-01 4.08E-01 1.66E-01 2.56E-01
2.33E-01
res: 2.82E-01 4.03E-01 2.72E-01
ene: -1.59E+00 -7.95E-01 -6.68E-01 -6.01E-01 8.80E-02 1.73E-01 2.33E-01
2.51E-01
ene: 2.95E-01 3.68E-01 5.76E-01
res: 1.75E-01 3.01E-02 4.41E-02 4.24E-02 5.33E-02 5.11E-03 6.42E-03
3.33E-02
res: 5.22E-02 2.57E-02 4.04E-02
ene: -1.61E+00 -8.60E-01 -8.57E-01 -8.52E-01 9.35E-02 1.50E-01 1.58E-01
1.81E-01
ene: 1.88E-01 1.94E-01 4.29E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6064E+00 -8.5977E-01 -8.5658E-01 -8.5176E-01 9.3543E-02 1.4961E-01
1.5783E-01 1.8141E-01 1.8821E-01 1.9369E-01 4.2896E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 8.11E-01 9.05E-01 6.08E-01 4.57E-01 1.96E-01 3.64E-01 3.59E-01
3.07E-01
res: 2.71E-01 3.41E-01 2.86E-01
ene: -1.48E+00 -7.15E-01 -5.80E-01 -4.34E-01 1.08E-01 1.50E-01 1.90E-01
2.36E-01
ene: 2.77E-01 3.65E-01 7.83E-01
res: 1.18E-01 2.33E-02 2.75E-02 4.46E-02 4.68E-02 2.23E-02 4.13E-03
2.21E-02
res: 1.74E-02 3.15E-02 5.64E-02
ene: -1.62E+00 -8.61E-01 -8.59E-01 -8.53E-01 9.06E-02 1.51E-01 1.54E-01
1.78E-01
ene: 1.89E-01 1.94E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6187E+00 -8.6057E-01 -8.5886E-01 -8.5310E-01 9.0586E-02 1.5137E-01
1.5388E-01 1.7792E-01 1.8860E-01 1.9393E-01 4.7506E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 6.09E-01 7.57E-01 6.16E-01 1.10E+00 1.01E+00 2.92E-01 1.53E-01
1.73E-01
res: 1.73E-01 1.61E-01 2.50E-01
ene: -1.57E+00 -8.49E-01 -6.90E-01 -5.53E-01 1.25E-01 1.69E-01 1.98E-01
2.41E-01
ene: 2.66E-01 3.14E-01 4.61E-01
res: 6.77E-02 3.41E-02 1.67E-02 2.85E-02 4.13E-02 5.94E-02 4.83E-03
1.30E-02
res: 6.31E-02 5.76E-02 6.03E-02
ene: -1.62E+00 -8.60E-01 -8.58E-01 -8.55E-01 8.66E-02 1.55E-01 1.58E-01
1.75E-01
ene: 1.83E-01 1.97E-01 5.14E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6217E+00 -8.6008E-01 -8.5812E-01 -8.5537E-01 8.6610E-02 1.5462E-01
1.5781E-01 1.7536E-01 1.8300E-01 1.9655E-01 5.1420E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 4.25E-01 5.26E-01 3.93E-01 8.62E-01 2.44E-01 2.17E-01 2.52E-01
3.58E-01
res: 1.97E-01 2.27E-01 2.93E-01
ene: -1.56E+00 -7.98E-01 -6.85E-01 -5.88E-01 1.25E-01 1.95E-01 2.08E-01
2.33E-01
ene: 2.54E-01 3.51E-01 5.83E-01
res: 8.85E-02 9.51E-03 1.46E-02 2.25E-02 8.77E-03 8.29E-03 1.30E-02
1.47E-02
res: 8.63E-03 1.47E-02 4.71E-02
ene: -1.62E+00 -8.61E-01 -8.59E-01 -8.58E-01 7.98E-02 1.58E-01 1.61E-01
1.68E-01
ene: 1.75E-01 1.90E-01 5.50E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6192E+00 -8.6081E-01 -8.5915E-01 -8.5765E-01 7.9761E-02 1.5837E-01
1.6065E-01 1.6847E-01 1.7541E-01 1.8986E-01 5.4971E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 7.91E-01 8.02E-01 7.00E-01 6.79E-01 4.13E-01 4.00E-01 1.09E-01
9.81E-02
res: 3.31E-01 1.89E-01 1.97E-01
ene: -1.70E+00 -8.22E-01 -7.18E-01 -5.61E-01 7.20E-02 1.39E-01 1.64E-01
1.93E-01
ene: 2.92E-01 3.77E-01 4.89E-01
res: 4.67E-01 1.41E-01 5.10E-02 3.47E-02 9.23E-02 2.04E-02 1.01E-02
7.13E-02
res: 5.88E-02 1.08E-01 1.47E-01
ene: -1.58E+00 -8.60E-01 -8.58E-01 -8.43E-01 1.34E-01 1.42E-01 1.49E-01
1.91E-01
ene: 1.96E-01 2.57E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.5821E+00 -8.6016E-01 -8.5815E-01 -8.4338E-01 1.3375E-01 1.4156E-01
1.4901E-01 1.9061E-01 1.9638E-01 2.5728E-01 3.9900E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 6.78E-01 1.29E+00 6.78E-01 6.53E-01 4.85E-01 1.72E-01 2.37E-01
1.13E-01
res: 2.66E-01 1.20E-01 1.80E-01
ene: -1.53E+00 -7.47E-01 -6.59E-01 -6.03E-01 1.42E-01 1.84E-01 2.03E-01
2.19E-01
ene: 2.74E-01 3.71E-01 5.97E-01
res: 7.08E-02 1.29E-02 1.52E-02 2.27E-02 8.82E-03 2.46E-02 2.18E-02
8.57E-03
res: 2.86E-02 2.99E-02 4.95E-02
ene: -1.62E+00 -8.61E-01 -8.60E-01 -8.55E-01 1.35E-01 1.47E-01 1.55E-01
1.89E-01
ene: 1.98E-01 2.61E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6219E+00 -8.6117E-01 -8.5975E-01 -8.5483E-01 1.3506E-01 1.4663E-01
1.5472E-01 1.8858E-01 1.9751E-01 2.6086E-01 3.7072E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 6.84E-01 8.02E-01 1.25E+00 8.85E-01 2.66E-01 2.58E-01 3.20E-01
2.05E-01
res: 2.77E-01 1.07E-01 2.44E-01
ene: -1.55E+00 -7.37E-01 -6.87E-01 -5.15E-01 1.65E-01 1.93E-01 1.96E-01
2.29E-01
ene: 3.08E-01 3.80E-01 4.70E-01
res: 1.28E-01 9.45E-03 3.59E-02 2.98E-02 7.60E-03 2.22E-02 1.29E-02
1.12E-02
res: 1.61E-02 3.74E-02 3.53E-02
ene: -1.61E+00 -8.61E-01 -8.59E-01 -8.54E-01 1.34E-01 1.47E-01 1.55E-01
1.89E-01
ene: 1.94E-01 3.03E-01 3.48E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6150E+00 -8.6141E-01 -8.5894E-01 -8.5414E-01 1.3404E-01 1.4677E-01
1.5512E-01 1.8902E-01 1.9367E-01 3.0303E-01 3.4800E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 4.93E-01 7.98E-01 6.64E-01 7.62E-01 4.23E-01 1.86E-01 1.55E-01
2.72E-01
res: 1.56E-01 2.09E-01 1.41E-01
ene: -1.61E+00 -7.51E-01 -7.08E-01 -6.14E-01 1.49E-01 1.80E-01 2.11E-01
2.35E-01
ene: 2.83E-01 3.68E-01 5.57E-01
res: 1.50E-01 1.04E-02 2.03E-02 3.32E-02 9.01E-03 7.64E-03 8.87E-03
2.65E-02
res: 1.44E-02 2.34E-02 7.54E-02
ene: -1.62E+00 -8.61E-01 -8.61E-01 -8.55E-01 1.35E-01 1.48E-01 1.49E-01
1.87E-01
ene: 1.92E-01 3.12E-01 3.21E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6150E+00 -8.6140E-01 -8.6053E-01 -8.5527E-01 1.3482E-01 1.4822E-01
1.4930E-01 1.8725E-01 1.9226E-01 3.1164E-01 3.2135E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 4.35E-01 6.48E-01 5.02E-01 1.31E+00 1.46E-01 4.24E-01 1.97E-01
1.20E-01
res: 1.99E-01 1.49E-01 1.61E-01
ene: -1.63E+00 -7.93E-01 -7.20E-01 -5.55E-01 1.25E-01 1.71E-01 1.97E-01
2.36E-01
ene: 2.71E-01 3.41E-01 4.80E-01
res: 1.90E-01 2.25E-02 1.96E-02 3.01E-02 2.11E-02 1.11E-02 2.25E-02
3.12E-02
res: 3.43E-02 3.74E-02 7.03E-02
ene: -1.61E+00 -8.62E-01 -8.60E-01 -8.55E-01 1.39E-01 1.44E-01 1.54E-01
1.88E-01
ene: 1.95E-01 3.02E-01 3.48E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6051E+00 -8.6160E-01 -8.5960E-01 -8.5461E-01 1.3918E-01 1.4382E-01
1.5395E-01 1.8844E-01 1.9504E-01 3.0208E-01 3.4786E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 6.48E-01 6.78E-01 5.47E-01 5.56E-01 3.20E-01 1.91E-01 1.14E-01
1.61E-01
res: 2.49E-01 2.31E-01 2.50E-01
ene: -1.47E+00 -7.49E-01 -6.93E-01 -6.45E-01 1.58E-01 1.77E-01 2.11E-01
2.49E-01
ene: 3.10E-01 3.91E-01 4.49E-01
res: 5.89E-02 1.66E-02 1.18E-02 2.39E-02 1.69E-03 2.44E-03 5.46E-03
1.11E-02
res: 2.34E-02 3.65E-02 2.85E-02
ene: -1.62E+00 -8.62E-01 -8.60E-01 -8.56E-01 1.39E-01 1.42E-01 1.54E-01
1.87E-01
ene: 1.92E-01 3.07E-01 3.11E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6214E+00 -8.6175E-01 -8.5987E-01 -8.5574E-01 1.3858E-01 1.4228E-01
1.5365E-01 1.8731E-01 1.9163E-01 3.0703E-01 3.1098E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 6.21E-01 7.48E-01 8.08E-01 6.51E-01 3.79E-01 3.63E-01 1.56E-01
3.61E-01
res: 1.82E-01 2.18E-01 3.69E-01
ene: -1.54E+00 -7.62E-01 -6.91E-01 -5.55E-01 1.27E-01 1.68E-01 2.16E-01
2.83E-01
ene: 3.11E-01 4.17E-01 6.10E-01
res: 4.60E-02 2.48E-02 1.51E-02 3.75E-02 2.47E-02 1.34E-02 1.78E-02
2.44E-02
res: 1.14E-02 2.95E-02 4.04E-02
ene: -1.62E+00 -8.61E-01 -8.59E-01 -8.55E-01 1.13E-01 1.53E-01 1.69E-01
1.83E-01
ene: 1.94E-01 2.09E-01 3.52E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6245E+00 -8.6111E-01 -8.5864E-01 -8.5531E-01 1.1291E-01 1.5339E-01
1.6922E-01 1.8301E-01 1.9448E-01 2.0937E-01 3.5242E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 7.15E-01 7.81E-01 7.56E-01 6.80E-01 3.83E-01 3.77E-01 3.47E-01
3.06E-01
res: 2.05E-01 1.57E-01 2.12E-01
ene: -1.52E+00 -8.18E-01 -7.33E-01 -6.65E-01 1.01E-01 1.44E-01 1.76E-01
2.67E-01
ene: 3.07E-01 3.63E-01 6.44E-01
res: 5.75E-02 3.90E-02 1.53E-02 1.91E-02 3.83E-02 9.35E-03 1.54E-02
2.15E-02
res: 2.51E-02 1.94E-02 3.85E-02
ene: -1.62E+00 -8.61E-01 -8.58E-01 -8.53E-01 1.14E-01 1.50E-01 1.56E-01
1.82E-01
ene: 1.92E-01 2.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6224E+00 -8.6070E-01 -8.5826E-01 -8.5300E-01 1.1384E-01 1.5021E-01
1.5582E-01 1.8207E-01 1.9196E-01 2.1152E-01 3.9280E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 5.40E-01 7.36E-01 1.14E+00 6.40E-01 3.55E-01 2.54E-01 3.15E-01
4.11E-01
res: 1.45E-01 1.83E-01 1.64E-01
ene: -1.64E+00 -7.74E-01 -7.03E-01 -5.68E-01 9.76E-02 1.69E-01 2.11E-01
2.22E-01
ene: 3.15E-01 4.14E-01 5.30E-01
res: 1.79E-01 3.40E-02 4.62E-02 3.85E-02 3.77E-02 3.41E-02 2.06E-02
5.25E-02
res: 4.20E-02 7.89E-02 5.41E-02
ene: -1.61E+00 -8.61E-01 -8.58E-01 -8.49E-01 1.11E-01 1.58E-01 1.66E-01
1.91E-01
ene: 1.95E-01 2.33E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6125E+00 -8.6070E-01 -8.5755E-01 -8.4916E-01 1.1150E-01 1.5848E-01
1.6627E-01 1.9134E-01 1.9501E-01 2.3263E-01 3.9331E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 7.05E-01 7.73E-01 8.74E-01 4.87E-01 4.33E-01 3.35E-01 4.63E-01
4.66E-01
res: 1.90E-01 1.38E-01 1.34E-01
ene: -1.54E+00 -8.39E-01 -7.39E-01 -6.48E-01 1.10E-01 1.47E-01 1.80E-01
1.93E-01
ene: 2.67E-01 3.73E-01 7.07E-01
res: 5.90E-02 3.26E-02 3.17E-02 3.01E-02 2.39E-02 2.63E-02 2.62E-02
6.32E-03
res: 9.78E-03 2.61E-02 5.30E-02
ene: -1.62E+00 -8.61E-01 -8.59E-01 -8.50E-01 1.08E-01 1.50E-01 1.61E-01
1.77E-01
ene: 1.91E-01 2.05E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6235E+00 -8.6093E-01 -8.5928E-01 -8.5043E-01 1.0811E-01 1.5008E-01
1.6079E-01 1.7692E-01 1.9141E-01 2.0477E-01 4.4405E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 6.73E-01 8.36E-01 6.53E-01 7.35E-01 2.02E-01 2.10E-01 5.47E-01
2.02E-01
res: 3.13E-01 2.22E-01 2.89E-01
ene: -1.58E+00 -7.62E-01 -7.01E-01 -5.89E-01 1.18E-01 1.45E-01 1.72E-01
2.23E-01
ene: 2.35E-01 3.18E-01 7.45E-01
res: 1.00E-01 5.62E-02 2.41E-02 3.08E-02 6.99E-02 2.67E-02 9.47E-03
1.97E-02
res: 8.36E-03 2.73E-02 5.90E-02
ene: -1.62E+00 -8.61E-01 -8.57E-01 -8.45E-01 1.06E-01 1.52E-01 1.59E-01
1.73E-01
ene: 1.89E-01 2.01E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6183E+00 -8.6111E-01 -8.5661E-01 -8.4546E-01 1.0602E-01 1.5235E-01
1.5936E-01 1.7255E-01 1.8936E-01 2.0132E-01 4.4490E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 6.82E-01 7.21E-01 7.59E-01 9.70E-01 3.11E-01 1.77E-01 4.62E-01
1.80E-01
res: 2.42E-01 1.49E-01 2.05E-01
ene: -1.55E+00 -8.21E-01 -6.69E-01 -5.90E-01 8.06E-02 1.42E-01 1.97E-01
2.20E-01
ene: 2.43E-01 4.12E-01 6.17E-01
res: 2.33E-01 5.61E-02 3.62E-02 1.94E-02 4.52E-02 8.91E-03 1.71E-02
1.07E-02
res: 9.05E-03 4.92E-02 1.05E-01
ene: -1.60E+00 -8.60E-01 -8.58E-01 -8.55E-01 1.01E-01 1.55E-01 1.62E-01
1.66E-01
ene: 1.81E-01 1.98E-01 4.90E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6039E+00 -8.6039E-01 -8.5811E-01 -8.5546E-01 1.0096E-01 1.5475E-01
1.6224E-01 1.6635E-01 1.8053E-01 1.9765E-01 4.9032E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 6.85E-01 7.67E-01 8.69E-01 9.16E-01 7.15E-01 1.38E-01 2.19E-01
3.80E-01
res: 2.42E-01 1.62E-01 9.75E-02
ene: -1.60E+00 -7.95E-01 -7.40E-01 -5.10E-01 1.03E-01 1.34E-01 1.59E-01
1.86E-01
ene: 2.18E-01 3.59E-01 7.13E-01
res: 2.93E-01 2.18E-02 4.88E-02 1.96E-02 2.67E-02 1.71E-02 7.84E-03
2.27E-02
res: 3.72E-02 2.04E-02 1.75E-01
ene: -1.61E+00 -8.61E-01 -8.60E-01 -8.58E-01 1.42E-01 1.44E-01 1.51E-01
1.89E-01
ene: 1.96E-01 3.07E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6147E+00 -8.6098E-01 -8.5983E-01 -8.5758E-01 1.4211E-01 1.4414E-01
1.5108E-01 1.8890E-01 1.9634E-01 3.0679E-01 3.6357E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 5.55E-01 5.35E-01 5.80E-01 7.04E-01 7.50E-01 1.35E-01 1.54E-01
2.11E-01
res: 1.34E-01 2.85E-01 1.74E-01
ene: -1.70E+00 -8.57E-01 -7.64E-01 -7.01E-01 1.15E-01 1.76E-01 2.02E-01
2.50E-01
ene: 3.17E-01 3.92E-01 5.31E-01
res: 1.67E-01 6.74E-02 2.08E-02 1.04E-02 1.57E-02 1.25E-02 8.88E-03
1.85E-02
res: 2.87E-02 5.25E-02 5.12E-02
ene: -1.61E+00 -8.61E-01 -8.59E-01 -8.55E-01 1.40E-01 1.46E-01 1.52E-01
1.88E-01
ene: 1.89E-01 3.13E-01 3.41E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6052E+00 -8.6125E-01 -8.5929E-01 -8.5490E-01 1.3997E-01 1.4607E-01
1.5232E-01 1.8801E-01 1.8921E-01 3.1259E-01 3.4111E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 7.06E-01 7.88E-01 6.19E-01 8.56E-01 3.72E-01 3.00E-01 1.87E-01
1.22E-01
res: 1.15E-01 7.90E-02 2.23E-01
ene: -1.55E+00 -7.69E-01 -6.90E-01 -5.03E-01 1.07E-01 1.57E-01 1.96E-01
2.35E-01
ene: 2.76E-01 3.45E-01 5.61E-01
res: 1.94E-01 2.38E-02 5.08E-02 3.37E-02 1.67E-02 2.24E-02 1.82E-02
4.63E-02
res: 5.03E-02 6.29E-02 4.91E-02
ene: -1.61E+00 -8.61E-01 -8.58E-01 -8.53E-01 1.17E-01 1.45E-01 1.85E-01
2.00E-01
ene: 2.15E-01 2.23E-01 3.10E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6137E+00 -8.6100E-01 -8.5771E-01 -8.5264E-01 1.1720E-01 1.4495E-01
1.8505E-01 2.0036E-01 2.1470E-01 2.2304E-01 3.0998E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 6.94E-01 7.42E-01 5.91E-01 8.42E-01 3.35E-01 3.50E-01 3.49E-01
2.26E-01
res: 3.32E-01 1.36E-01 1.69E-01
ene: -1.67E+00 -7.96E-01 -6.76E-01 -5.58E-01 1.06E-01 1.38E-01 1.72E-01
2.25E-01
ene: 2.72E-01 3.16E-01 5.45E-01
res: 3.59E-01 3.48E-02 2.58E-02 3.60E-02 1.38E-02 2.87E-02 1.77E-02
1.38E-02
res: 5.55E-02 5.24E-02 1.27E-01
ene: -1.60E+00 -8.62E-01 -8.60E-01 -8.54E-01 1.24E-01 1.46E-01 1.63E-01
1.84E-01
ene: 1.95E-01 2.48E-01 3.21E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6022E+00 -8.6244E-01 -8.5965E-01 -8.5434E-01 1.2408E-01 1.4576E-01
1.6299E-01 1.8388E-01 1.9504E-01 2.4809E-01 3.2075E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 6.32E-01 3.92E-01 7.51E-01 8.66E-01 8.34E-01 2.49E-01 2.09E-01
1.42E-01
res: 1.66E-01 1.52E-01 1.79E-01
ene: -1.75E+00 -8.61E-01 -7.47E-01 -6.29E-01 8.00E-02 1.63E-01 1.90E-01
2.21E-01
ene: 2.57E-01 3.29E-01 4.19E-01
res: 4.19E-01 1.83E-01 5.20E-02 9.92E-02 8.56E-02 3.31E-02 3.15E-02
2.90E-02
res: 4.03E-02 6.57E-02 2.26E-01
ene: -1.59E+00 -8.60E-01 -8.56E-01 -8.31E-01 1.18E-01 1.51E-01 1.77E-01
1.82E-01
ene: 2.09E-01 2.27E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.5905E+00 -8.6024E-01 -8.5561E-01 -8.3125E-01 1.1840E-01 1.5105E-01
1.7679E-01 1.8166E-01 2.0869E-01 2.2697E-01 3.7232E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 5.15E-01 6.21E-01 8.37E-01 5.50E-01 2.58E-01 4.50E-01 3.08E-01
1.51E-01
res: 1.91E-01 2.90E-01 2.57E-01
ene: -1.61E+00 -7.69E-01 -7.08E-01 -6.18E-01 1.39E-01 1.68E-01 1.95E-01
2.17E-01
ene: 3.10E-01 4.13E-01 5.66E-01
res: 1.14E-01 2.05E-02 2.30E-02 1.01E-02 1.46E-02 2.06E-02 9.18E-03
1.01E-02
res: 2.03E-02 2.84E-02 3.47E-02
ene: -1.61E+00 -8.62E-01 -8.61E-01 -8.57E-01 1.30E-01 1.44E-01 1.55E-01
1.85E-01
ene: 2.00E-01 2.51E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6144E+00 -8.6178E-01 -8.6058E-01 -8.5690E-01 1.3042E-01 1.4406E-01
1.5523E-01 1.8459E-01 2.0047E-01 2.5138E-01 3.5598E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 5.43E-01 7.55E-01 4.64E-01 7.04E-01 3.81E-01 1.29E-01 2.85E-01
1.93E-01
res: 2.57E-01 2.23E-01 1.85E-01
ene: -1.55E+00 -7.73E-01 -6.98E-01 -6.31E-01 1.61E-01 1.88E-01 1.96E-01
2.27E-01
ene: 2.71E-01 3.59E-01 5.31E-01
res: 1.15E-01 2.07E-02 5.09E-03 1.66E-02 4.94E-03 1.31E-02 9.38E-03
8.26E-03
res: 1.49E-02 2.37E-02 3.81E-02
ene: -1.62E+00 -8.62E-01 -8.61E-01 -8.56E-01 1.26E-01 1.49E-01 1.55E-01
1.81E-01
ene: 1.95E-01 2.34E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6161E+00 -8.6230E-01 -8.6063E-01 -8.5568E-01 1.2574E-01 1.4900E-01
1.5480E-01 1.8121E-01 1.9497E-01 2.3435E-01 3.7537E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 6.04E-01 6.97E-01 6.28E-01 1.19E+00 3.00E-01 1.65E-01 4.07E-01
3.59E-01
res: 2.11E-01 1.51E-01 2.35E-01
ene: -1.62E+00 -7.69E-01 -7.04E-01 -6.29E-01 1.16E-01 1.75E-01 1.84E-01
2.23E-01
ene: 2.80E-01 3.80E-01 4.79E-01
res: 2.79E-01 3.86E-02 3.30E-02 4.99E-02 9.37E-02 2.30E-02 1.40E-02
3.62E-02
res: 6.77E-02 6.59E-02 3.28E-02
ene: -1.61E+00 -8.62E-01 -8.58E-01 -8.51E-01 1.37E-01 1.52E-01 1.70E-01
1.80E-01
ene: 2.12E-01 2.65E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6056E+00 -8.6160E-01 -8.5790E-01 -8.5059E-01 1.3657E-01 1.5180E-01
1.6987E-01 1.7976E-01 2.1216E-01 2.6536E-01 4.0756E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 6.96E-01 6.01E-01 4.26E-01 8.98E-01 1.04E-01 3.19E-01 2.51E-01
1.56E-01
res: 1.87E-01 1.34E-01 8.84E-02
ene: -1.48E+00 -8.34E-01 -7.77E-01 -6.07E-01 9.70E-02 1.66E-01 1.87E-01
2.07E-01
ene: 2.47E-01 3.67E-01 4.20E-01
res: 7.55E-02 2.02E-02 2.58E-02 1.89E-02 3.90E-02 7.35E-03 6.56E-03
5.20E-03
res: 1.70E-02 2.61E-02 2.78E-02
ene: -1.62E+00 -8.61E-01 -8.60E-01 -8.58E-01 1.24E-01 1.45E-01 1.58E-01
1.76E-01
ene: 1.92E-01 2.21E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6226E+00 -8.6150E-01 -8.5980E-01 -8.5799E-01 1.2430E-01 1.4479E-01
1.5762E-01 1.7648E-01 1.9209E-01 2.2106E-01 3.9538E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 6.62E-01 6.60E-01 8.04E-01 9.30E-01 2.40E-01 1.75E-01 2.92E-01
3.15E-01
res: 3.17E-01 1.59E-01 1.27E-01
ene: -1.51E+00 -7.48E-01 -6.56E-01 -5.36E-01 1.50E-01 1.72E-01 1.88E-01
2.18E-01
ene: 2.43E-01 3.22E-01 5.36E-01
res: 9.07E-02 3.35E-02 1.06E-02 2.67E-02 7.62E-03 1.58E-02 1.53E-02
2.74E-02
res: 1.39E-02 5.03E-02 6.25E-02
ene: -1.62E+00 -8.61E-01 -8.60E-01 -8.55E-01 1.22E-01 1.49E-01 1.63E-01
1.82E-01
ene: 1.94E-01 2.18E-01 4.31E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6202E+00 -8.6081E-01 -8.5992E-01 -8.5514E-01 1.2237E-01 1.4881E-01
1.6283E-01 1.8233E-01 1.9423E-01 2.1795E-01 4.3126E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.137306 , with nelect= 10.000000
Number of bissection calls = 51
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.006 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.027 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.004 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.001 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.096 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.142 0.006 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.110 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.141 0.107 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 1.929 0.031 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 1.603 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 1.869 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 1.673 0.003 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.312 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.455 0.009 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.012 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.173 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.003 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.132 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.012 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 1.096 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.004 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.002 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 317
Total charge density [el/Bohr^3]
, Maximum= 7.2568E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 4.8392E-03 at reduced coord. 0.7333 0.5000 0.2333

*********** RHO (atom 1) **********
1.75444 -0.63931 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.63931 2.11075 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.91752 0.00000 0.00000 -0.15101 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.91752 0.00000 0.00000 -0.15101
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.91752 0.00000 0.00000
-0.15101 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.15101 0.00000 0.00000 0.01487 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.15101 0.00000 0.00000 0.01487
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.15101 0.00000 0.00000
0.01487 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.18563 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.18563 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.28580 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.18563 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 9.0622E-01 at reduced coord. 0.9444 0.9444 0.9815
, Minimum= 4.8362E-03 at reduced coord. 0.7407 0.5000 0.2407
ETOT 1 -37.237730193694 -3.724E+01 4.671E-01 3.093E+02 0.000E+00
0.000E+00
scprqt: <Vxc>= -2.6581966E-01 hartree

Simple mixing update:
residual square of the potential : 6.809769433889437E-004

****** TOTAL Dij in Ha (atom 1) *****
1.67015 -0.45356 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45356 0.12692 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00750 0.00000 0.00000 -0.07169 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00750 0.00000 0.00000 -0.07169
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00750 0.00000 0.00000
-0.07169 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.07169 0.00000 0.00000 0.46769 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.07169 0.00000 0.00000 0.46769
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.07169 0.00000 0.00000
0.46769 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.06483 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06483 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06483 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 7.23E-03 4.67E-04 1.14E-03 1.09E-03 8.99E-03 1.20E-04 4.66E-04
1.56E-03
res: 1.00E-03 2.83E-03 9.66E-03
ene: -1.33E+00 -6.30E-01 -6.30E-01 -6.30E-01 2.00E-02 2.68E-01 2.69E-01
2.72E-01
ene: 3.13E-01 3.14E-01 5.71E-01
res: 6.38E-06 3.02E-07 3.65E-08 1.15E-05 9.50E-05 1.36E-07 4.36E-06
1.92E-06
res: 2.72E-06 5.06E-06 8.15E-05
ene: -1.33E+00 -6.30E-01 -6.30E-01 -6.30E-01 1.60E-02 2.68E-01 2.68E-01
2.72E-01
ene: 3.13E-01 3.13E-01 5.68E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.3033E-01 -6.3001E-01 -6.3001E-01 1.6023E-02 2.6804E-01
2.6804E-01 2.7225E-01 3.1291E-01 3.1291E-01 5.6792E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 6.22E-03 2.61E-03 1.30E-03 1.48E-03 7.03E-03 1.76E-03 1.09E-03
1.48E-03
res: 7.91E-04 1.54E-03 1.42E-02
ene: -1.33E+00 -6.31E-01 -6.30E-01 -6.30E-01 3.27E-02 2.59E-01 2.60E-01
2.84E-01
ene: 3.06E-01 3.14E-01 5.62E-01
res: 3.62E-06 9.07E-06 7.40E-08 7.87E-06 4.48E-05 2.15E-07 5.58E-06
1.78E-06
res: 3.33E-06 2.98E-06 8.17E-04
ene: -1.33E+00 -6.32E-01 -6.30E-01 -6.30E-01 3.06E-02 2.59E-01 2.59E-01
2.84E-01
ene: 3.06E-01 3.14E-01 5.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.3191E-01 -6.3050E-01 -6.3002E-01 3.0569E-02 2.5871E-01
2.5877E-01 2.8404E-01 3.0604E-01 3.1418E-01 5.5599E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 6.54E-03 3.06E-03 1.63E-03 1.32E-03 1.09E-02 6.79E-04 5.04E-03
1.13E-03
res: 1.15E-03 2.77E-03 1.32E-02
ene: -1.33E+00 -6.34E-01 -6.31E-01 -6.30E-01 6.09E-02 2.37E-01 2.46E-01
3.06E-01
ene: 3.07E-01 3.18E-01 5.05E-01
res: 4.71E-06 8.01E-06 1.63E-07 5.40E-06 4.89E-06 6.08E-06 7.64E-07
3.91E-06
res: 2.99E-06 1.55E-05 1.63E-03
ene: -1.33E+00 -6.34E-01 -6.31E-01 -6.30E-01 5.79E-02 2.37E-01 2.46E-01
3.06E-01
ene: 3.07E-01 3.17E-01 4.99E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3333E+00 -6.3438E-01 -6.3134E-01 -6.3002E-01 5.7880E-02 2.3658E-01
2.4581E-01 3.0551E-01 3.0710E-01 3.1709E-01 4.9864E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 6.85E-03 1.79E-03 2.24E-03 2.69E-03 1.46E-02 4.16E-03 1.63E-02
1.42E-03
res: 1.31E-03 6.25E-03 1.67E-02
ene: -1.33E+00 -6.36E-01 -6.32E-01 -6.30E-01 9.60E-02 2.14E-01 2.36E-01
3.11E-01
ene: 3.22E-01 3.35E-01 4.46E-01
res: 2.48E-06 2.96E-06 5.14E-06 6.62E-06 3.63E-05 4.05E-05 2.49E-05
4.21E-06
res: 9.95E-06 4.67E-05 7.55E-04
ene: -1.33E+00 -6.37E-01 -6.32E-01 -6.30E-01 9.40E-02 2.10E-01 2.35E-01
3.11E-01
ene: 3.22E-01 3.34E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3330E+00 -6.3680E-01 -6.3219E-01 -6.3003E-01 9.3955E-02 2.0985E-01
2.3468E-01 3.1095E-01 3.2205E-01 3.3419E-01 4.3860E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 7.38E-03 4.79E-03 5.18E-04 5.54E-04 1.38E-02 1.10E-04 3.11E-03
1.09E-02
res: 7.98E-03 8.94E-03 1.55E-02
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.31E-01 1.85E-01 2.28E-01
3.11E-01
ene: 3.28E-01 3.60E-01 4.08E-01
res: 4.16E-06 1.57E-06 7.38E-08 2.09E-08 1.73E-05 5.29E-06 2.78E-07
7.43E-06
res: 3.50E-05 6.84E-05 3.31E-04
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.30E-01 1.84E-01 2.28E-01
3.11E-01
ene: 3.27E-01 3.59E-01 4.05E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3329E+00 -6.3827E-01 -6.3272E-01 -6.3003E-01 1.2973E-01 1.8415E-01
2.2844E-01 3.1100E-01 3.2676E-01 3.5943E-01 4.0470E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 4.94E-03 3.17E-04 1.26E-03 1.82E-03 8.15E-03 1.12E-03 2.54E-04
1.59E-03
res: 2.72E-03 2.02E-03 8.82E-03
ene: -1.33E+00 -6.31E-01 -6.30E-01 -6.30E-01 2.62E-02 2.65E-01 2.65E-01
2.77E-01
ene: 3.05E-01 3.17E-01 5.71E-01
res: 1.44E-06 4.48E-07 8.37E-08 1.16E-06 7.77E-06 4.36E-07 2.66E-06
2.79E-07
res: 4.16E-06 6.41E-06 5.52E-04
ene: -1.33E+00 -6.31E-01 -6.30E-01 -6.30E-01 2.34E-02 2.64E-01 2.65E-01
2.77E-01
ene: 3.04E-01 3.17E-01 5.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3337E+00 -6.3102E-01 -6.3028E-01 -6.3013E-01 2.3372E-02 2.6444E-01
2.6495E-01 2.7676E-01 3.0376E-01 3.1674E-01 5.6471E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 5.01E-03 1.03E-03 6.42E-04 3.59E-03 7.62E-03 1.36E-03 3.29E-03
1.43E-03
res: 7.76E-04 1.69E-03 1.29E-02
ene: -1.33E+00 -6.33E-01 -6.30E-01 -6.30E-01 4.04E-02 2.53E-01 2.54E-01
2.92E-01
ene: 3.11E-01 3.11E-01 5.58E-01
res: 1.17E-06 2.96E-07 1.94E-08 9.30E-06 4.69E-05 1.03E-07 4.43E-06
2.04E-06
res: 2.30E-06 2.19E-06 9.43E-04
ene: -1.33E+00 -6.33E-01 -6.30E-01 -6.30E-01 3.76E-02 2.53E-01 2.53E-01
2.92E-01
ene: 3.11E-01 3.11E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3335E+00 -6.3271E-01 -6.3031E-01 -6.3031E-01 3.7640E-02 2.5282E-01
2.5282E-01 2.9164E-01 3.1071E-01 3.1071E-01 5.5295E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 5.93E-03 3.47E-03 8.95E-04 7.32E-04 7.70E-03 1.08E-03 4.09E-03
1.63E-03
res: 1.34E-03 7.36E-04 1.41E-02
ene: -1.33E+00 -6.34E-01 -6.31E-01 -6.30E-01 5.39E-02 2.43E-01 2.47E-01
3.02E-01
ene: 3.04E-01 3.18E-01 5.32E-01
res: 2.17E-06 4.15E-07 1.95E-06 6.11E-08 4.89E-05 2.29E-06 1.07E-06
2.09E-06
res: 2.65E-06 2.72E-06 1.06E-03
ene: -1.33E+00 -6.34E-01 -6.31E-01 -6.30E-01 5.14E-02 2.43E-01 2.47E-01
3.02E-01
ene: 3.04E-01 3.18E-01 5.27E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3334E+00 -6.3382E-01 -6.3088E-01 -6.3030E-01 5.1365E-02 2.4294E-01
2.4659E-01 3.0186E-01 3.0410E-01 3.1828E-01 5.2697E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 7.87E-03 3.11E-03 2.42E-03 1.19E-03 8.48E-03 1.28E-03 2.85E-03
6.75E-04
res: 1.34E-03 2.47E-03 1.45E-02
ene: -1.33E+00 -6.35E-01 -6.31E-01 -6.30E-01 6.68E-02 2.33E-01 2.39E-01
3.10E-01
ene: 3.14E-01 3.18E-01 5.02E-01
res: 3.57E-06 1.51E-06 4.55E-08 7.69E-08 4.85E-05 3.01E-06 1.57E-06
1.96E-06
res: 1.07E-05 9.18E-06 1.54E-03
ene: -1.33E+00 -6.35E-01 -6.31E-01 -6.30E-01 6.45E-02 2.33E-01 2.39E-01
3.10E-01
ene: 3.14E-01 3.17E-01 4.96E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3333E+00 -6.3485E-01 -6.3119E-01 -6.3036E-01 6.4538E-02 2.3295E-01
2.3901E-01 3.0999E-01 3.1399E-01 3.1739E-01 4.9642E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 7.20E-03 4.90E-03 8.81E-04 6.63E-04 1.17E-02 8.45E-04 4.23E-03
6.74E-04
res: 1.20E-03 3.96E-03 1.38E-02
ene: -1.33E+00 -6.36E-01 -6.32E-01 -6.30E-01 8.62E-02 2.21E-01 2.34E-01
3.07E-01
ene: 3.23E-01 3.27E-01 4.63E-01
res: 3.45E-06 6.62E-07 8.89E-08 5.85E-07 5.98E-05 3.86E-06 7.17E-07
7.69E-06
res: 6.29E-06 1.56E-05 5.79E-04
ene: -1.33E+00 -6.36E-01 -6.32E-01 -6.30E-01 8.32E-02 2.21E-01 2.34E-01
3.07E-01
ene: 3.23E-01 3.27E-01 4.60E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3331E+00 -6.3587E-01 -6.3186E-01 -6.3043E-01 8.3196E-02 2.2091E-01
2.3398E-01 3.0694E-01 3.2315E-01 3.2694E-01 4.5951E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 6.23E-03 1.46E-03 3.07E-03 1.35E-03 1.49E-02 5.69E-04 1.17E-02
3.58E-04
res: 6.99E-04 5.87E-03 1.73E-02
ene: -1.33E+00 -6.37E-01 -6.32E-01 -6.30E-01 1.03E-01 2.11E-01 2.28E-01
3.14E-01
ene: 3.23E-01 3.42E-01 4.38E-01
res: 2.89E-06 6.57E-06 1.72E-07 2.27E-08 4.01E-05 1.79E-05 1.03E-07
2.78E-06
res: 5.37E-06 5.42E-05 7.48E-04
ene: -1.33E+00 -6.37E-01 -6.32E-01 -6.30E-01 1.00E-01 2.09E-01 2.28E-01
3.14E-01
ene: 3.23E-01 3.41E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3330E+00 -6.3676E-01 -6.3225E-01 -6.3040E-01 1.0030E-01 2.0896E-01
2.2830E-01 3.1361E-01 3.2313E-01 3.4110E-01 4.3182E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 6.15E-03 4.59E-03 8.99E-04 8.31E-04 1.60E-02 9.94E-04 1.52E-02
8.93E-04
res: 1.12E-03 9.44E-03 1.77E-02
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.30E-01 1.22E-01 2.00E-01 2.25E-01
3.11E-01
ene: 3.26E-01 3.56E-01 4.16E-01
res: 5.69E-06 6.23E-06 3.42E-07 9.05E-08 2.51E-05 3.82E-05 8.63E-07
1.80E-05
res: 1.95E-05 1.19E-04 9.10E-04
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.30E-01 1.21E-01 1.97E-01 2.25E-01
3.11E-01
ene: 3.26E-01 3.54E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3329E+00 -6.3741E-01 -6.3280E-01 -6.3047E-01 1.2070E-01 1.9672E-01
2.2532E-01 3.1091E-01 3.2591E-01 3.5448E-01 4.0880E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 6.70E-03 3.69E-03 1.26E-03 1.24E-03 1.52E-02 1.89E-03 9.96E-03
4.01E-03
res: 4.93E-03 1.22E-02 1.77E-02
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.38E-01 1.87E-01 2.23E-01
3.14E-01
ene: 3.28E-01 3.67E-01 4.02E-01
res: 6.94E-06 8.62E-07 4.10E-07 2.34E-07 2.97E-05 3.26E-05 3.21E-06
2.61E-05
res: 4.75E-05 1.58E-04 9.11E-04
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.36E-01 1.85E-01 2.23E-01
3.14E-01
ene: 3.27E-01 3.65E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3329E+00 -6.3789E-01 -6.3294E-01 -6.3042E-01 1.3638E-01 1.8469E-01
2.2256E-01 3.1383E-01 3.2728E-01 3.6516E-01 3.9476E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 8.71E-03 3.17E-03 1.57E-03 2.48E-03 9.70E-03 2.20E-03 1.51E-02
2.05E-03
res: 4.69E-03 1.72E-02 1.61E-02
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.49E-01 1.79E-01 2.23E-01
3.11E-01
ene: 3.28E-01 3.74E-01 3.94E-01
res: 1.01E-05 1.92E-06 3.74E-07 3.67E-07 1.03E-05 7.17E-06 1.02E-05
4.53E-05
res: 5.84E-05 5.29E-04 9.22E-04
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.47E-01 1.78E-01 2.22E-01
3.10E-01
ene: 3.28E-01 3.70E-01 3.89E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3798E-01 -6.3318E-01 -6.3049E-01 1.4674E-01 1.7787E-01
2.2221E-01 3.1043E-01 3.2793E-01 3.7002E-01 3.8924E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 4.67E-03 2.35E-03 1.09E-03 1.57E-03 7.56E-03 2.64E-03 3.91E-03
9.91E-04
res: 1.43E-03 2.33E-03 1.61E-02
ene: -1.33E+00 -6.33E-01 -6.31E-01 -6.30E-01 4.68E-02 2.51E-01 2.54E-01
2.94E-01
ene: 2.99E-01 3.20E-01 5.47E-01
res: 1.46E-06 2.35E-07 6.24E-06 1.57E-06 3.63E-06 1.36E-05 5.39E-06
3.74E-06
res: 6.85E-06 1.03E-05 2.08E-03
ene: -1.33E+00 -6.33E-01 -6.31E-01 -6.30E-01 4.46E-02 2.49E-01 2.53E-01
2.93E-01
ene: 2.98E-01 3.20E-01 5.38E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3335E+00 -6.3309E-01 -6.3097E-01 -6.3017E-01 4.4553E-02 2.4924E-01
2.5320E-01 2.9337E-01 2.9849E-01 3.1976E-01 5.3788E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 7.47E-03 4.20E-04 5.44E-03 1.53E-03 9.80E-03 6.14E-04 3.68E-03
8.16E-04
res: 1.29E-03 1.91E-03 1.72E-02
ene: -1.33E+00 -6.32E-01 -6.31E-01 -6.29E-01 4.15E-02 2.60E-01 2.62E-01
2.84E-01
ene: 2.89E-01 3.23E-01 5.74E-01
res: 7.44E-06 3.90E-07 1.04E-07 4.61E-05 9.61E-05 2.03E-06 1.30E-05
1.14E-06
res: 1.71E-06 8.13E-06 2.02E-03
ene: -1.33E+00 -6.32E-01 -6.31E-01 -6.31E-01 3.77E-02 2.60E-01 2.61E-01
2.84E-01
ene: 2.89E-01 3.23E-01 5.59E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3335E+00 -6.3206E-01 -6.3081E-01 -6.3055E-01 3.7675E-02 2.5955E-01
2.6065E-01 2.8368E-01 2.8855E-01 3.2281E-01 5.5879E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 6.05E-03 1.86E-03 2.05E-03 3.03E-03 1.05E-02 4.10E-03 2.43E-03
6.88E-04
res: 1.55E-03 3.16E-03 1.41E-02
ene: -1.33E+00 -6.35E-01 -6.31E-01 -6.31E-01 8.01E-02 2.28E-01 2.29E-01
3.17E-01
ene: 3.17E-01 3.26E-01 4.94E-01
res: 2.20E-06 1.01E-06 1.54E-07 5.81E-07 5.37E-05 8.01E-07 6.97E-06
7.64E-06
res: 1.21E-05 2.23E-05 2.59E-03
ene: -1.33E+00 -6.36E-01 -6.31E-01 -6.31E-01 7.74E-02 2.28E-01 2.28E-01
3.16E-01
ene: 3.16E-01 3.26E-01 4.85E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3332E+00 -6.3557E-01 -6.3099E-01 -6.3099E-01 7.7362E-02 2.2825E-01
2.2825E-01 3.1648E-01 3.1648E-01 3.2607E-01 4.8499E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 5.96E-03 3.54E-03 1.55E-03 1.41E-03 1.30E-02 4.26E-03 2.60E-03
4.88E-04
res: 1.85E-03 4.98E-03 1.69E-02
ene: -1.33E+00 -6.36E-01 -6.32E-01 -6.31E-01 9.80E-02 2.17E-01 2.27E-01
3.14E-01
ene: 3.23E-01 3.40E-01 4.49E-01
res: 4.17E-06 1.25E-06 3.46E-07 6.09E-06 4.06E-05 3.19E-06 1.15E-05
1.08E-05
res: 1.37E-05 1.40E-05 7.37E-04
ene: -1.33E+00 -6.36E-01 -6.32E-01 -6.31E-01 9.54E-02 2.16E-01 2.24E-01
3.14E-01
ene: 3.23E-01 3.39E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3331E+00 -6.3629E-01 -6.3189E-01 -6.3085E-01 9.5407E-02 2.1640E-01
2.2430E-01 3.1379E-01 3.2317E-01 3.3931E-01 4.4367E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 9.28E-03 4.68E-03 1.13E-03 1.01E-03 1.40E-02 1.27E-03 5.75E-03
5.16E-04
res: 8.50E-04 8.69E-03 1.21E-02
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.31E-01 1.19E-01 2.05E-01 2.22E-01
3.10E-01
ene: 3.25E-01 3.54E-01 4.16E-01
res: 5.88E-06 6.37E-07 2.00E-07 4.70E-07 3.39E-05 1.54E-07 6.29E-06
5.91E-06
res: 1.71E-05 9.20E-05 4.09E-04
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.31E-01 1.17E-01 2.05E-01 2.21E-01
3.10E-01
ene: 3.25E-01 3.53E-01 4.12E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3329E+00 -6.3681E-01 -6.3295E-01 -6.3081E-01 1.1733E-01 2.0520E-01
2.2093E-01 3.1031E-01 3.2515E-01 3.5296E-01 4.1193E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 8.31E-03 4.09E-03 1.36E-03 1.33E-03 1.55E-02 1.20E-03 4.63E-03
4.37E-04
res: 8.34E-04 8.14E-03 1.30E-02
ene: -1.33E+00 -6.37E-01 -6.32E-01 -6.31E-01 1.15E-01 2.08E-01 2.18E-01
3.19E-01
ene: 3.24E-01 3.53E-01 4.21E-01
res: 4.85E-06 2.87E-07 7.04E-08 1.14E-07 4.32E-05 5.77E-06 1.21E-06
2.20E-05
res: 8.69E-06 3.11E-05 9.66E-04
ene: -1.33E+00 -6.37E-01 -6.32E-01 -6.31E-01 1.12E-01 2.08E-01 2.18E-01
3.19E-01
ene: 3.24E-01 3.53E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3330E+00 -6.3673E-01 -6.3225E-01 -6.3111E-01 1.1230E-01 2.0791E-01
2.1814E-01 3.1865E-01 3.2417E-01 3.5278E-01 4.1575E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 7.91E-03 1.72E-03 1.35E-03 5.86E-03 1.00E-02 3.42E-03 9.57E-03
1.08E-03
res: 4.33E-03 1.28E-02 1.54E-02
ene: -1.33E+00 -6.36E-01 -6.33E-01 -6.31E-01 1.35E-01 1.99E-01 2.16E-01
3.18E-01
ene: 3.27E-01 3.67E-01 3.96E-01
res: 7.54E-06 2.50E-06 6.99E-07 2.76E-07 1.61E-05 1.19E-05 1.24E-05
8.52E-05
res: 2.91E-05 2.94E-04 9.61E-04
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.31E-01 1.32E-01 1.97E-01 2.15E-01
3.17E-01
ene: 3.26E-01 3.65E-01 3.91E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3329E+00 -6.3702E-01 -6.3308E-01 -6.3105E-01 1.3227E-01 1.9728E-01
2.1496E-01 3.1732E-01 3.2631E-01 3.6516E-01 3.9113E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 5.73E-03 4.05E-03 8.30E-04 2.34E-03 9.36E-03 3.97E-03 1.40E-02
6.64E-04
res: 1.31E-03 1.50E-02 1.94E-02
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.31E-01 1.54E-01 1.91E-01 2.11E-01
3.14E-01
ene: 3.26E-01 3.82E-01 3.83E-01
res: 6.14E-06 1.54E-06 4.64E-06 7.02E-08 1.40E-05 5.79E-05 2.73E-06
2.99E-05
res: 4.05E-05 3.19E-05 2.24E-03
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.31E-01 1.53E-01 1.87E-01 2.11E-01
3.14E-01
ene: 3.25E-01 3.73E-01 3.80E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3703E-01 -6.3407E-01 -6.3096E-01 1.5344E-01 1.8715E-01
2.1083E-01 3.1395E-01 3.2539E-01 3.7324E-01 3.7980E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 7.72E-03 3.83E-03 1.63E-03 1.66E-03 1.01E-02 1.64E-03 1.69E-02
3.27E-04
res: 9.19E-04 1.44E-02 1.79E-02
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.31E-01 1.49E-01 1.89E-01 2.13E-01
3.19E-01
ene: 3.28E-01 3.77E-01 3.81E-01
res: 6.27E-06 1.56E-06 4.00E-07 1.99E-07 6.35E-06 2.87E-05 2.71E-06
4.11E-05
res: 1.00E-05 8.44E-04 2.05E-04
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.31E-01 1.48E-01 1.86E-01 2.13E-01
3.19E-01
ene: 3.28E-01 3.71E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3718E-01 -6.3329E-01 -6.3117E-01 1.4844E-01 1.8638E-01
2.1308E-01 3.1890E-01 3.2804E-01 3.7133E-01 3.7936E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 8.88E-03 4.24E-03 1.27E-03 1.16E-03 8.52E-03 1.79E-03 1.62E-02
5.55E-04
res: 7.23E-04 1.69E-02 1.46E-02
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.31E-01 1.61E-01 1.80E-01 2.12E-01
3.17E-01
ene: 3.28E-01 3.74E-01 3.85E-01
res: 8.24E-06 3.97E-07 1.51E-07 7.40E-08 7.59E-06 8.69E-06 1.42E-06
1.67E-05
res: 2.37E-05 1.00E-03 1.93E-04
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.31E-01 1.60E-01 1.79E-01 2.12E-01
3.17E-01
ene: 3.28E-01 3.69E-01 3.82E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3717E-01 -6.3369E-01 -6.3110E-01 1.5980E-01 1.7906E-01
2.1168E-01 3.1695E-01 3.2806E-01 3.6861E-01 3.8155E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 6.77E-03 3.10E-03 1.30E-03 2.30E-03 1.12E-02 4.68E-04 1.06E-02
6.56E-04
res: 1.43E-03 9.49E-04 1.75E-02
ene: -1.33E+00 -6.35E-01 -6.32E-01 -6.30E-01 7.96E-02 2.25E-01 2.41E-01
3.03E-01
ene: 3.19E-01 3.23E-01 4.69E-01
res: 3.27E-06 6.05E-06 3.14E-07 5.75E-08 5.14E-05 8.25E-06 3.43E-07
3.29E-06
res: 2.09E-06 4.31E-06 3.89E-04
ene: -1.33E+00 -6.36E-01 -6.32E-01 -6.30E-01 7.68E-02 2.23E-01 2.41E-01
3.03E-01
ene: 3.19E-01 3.23E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3332E+00 -6.3563E-01 -6.3187E-01 -6.3017E-01 7.6798E-02 2.2349E-01
2.4089E-01 3.0268E-01 3.1908E-01 3.2297E-01 4.6508E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 6.58E-03 3.73E-03 1.70E-03 7.41E-04 9.09E-03 4.23E-03 2.01E-03
8.99E-04
res: 2.27E-03 1.08E-03 1.63E-02
ene: -1.33E+00 -6.35E-01 -6.32E-01 -6.31E-01 7.35E-02 2.32E-01 2.43E-01
2.96E-01
ene: 3.14E-01 3.25E-01 4.91E-01
res: 3.10E-06 1.62E-06 3.97E-06 7.47E-07 5.11E-05 8.82E-06 5.18E-06
4.88E-06
res: 3.23E-06 4.74E-06 2.19E-03
ene: -1.33E+00 -6.35E-01 -6.32E-01 -6.31E-01 7.09E-02 2.31E-01 2.42E-01
2.96E-01
ene: 3.13E-01 3.25E-01 4.83E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3332E+00 -6.3496E-01 -6.3168E-01 -6.3052E-01 7.0918E-02 2.3109E-01
2.4226E-01 2.9616E-01 3.1343E-01 3.2501E-01 4.8349E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 6.36E-03 1.34E-03 1.75E-03 3.07E-03 1.01E-02 1.09E-03 7.27E-03
6.84E-04
res: 1.13E-03 1.68E-03 1.54E-02
ene: -1.33E+00 -6.34E-01 -6.32E-01 -6.31E-01 6.71E-02 2.39E-01 2.50E-01
2.88E-01
ene: 3.04E-01 3.26E-01 5.00E-01
res: 4.18E-06 1.92E-06 8.20E-07 9.48E-08 3.20E-05 1.13E-05 1.46E-06
1.42E-06
res: 2.67E-06 5.62E-06 1.34E-03
ene: -1.33E+00 -6.34E-01 -6.32E-01 -6.31E-01 6.45E-02 2.38E-01 2.50E-01
2.88E-01
ene: 3.04E-01 3.26E-01 4.94E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3332E+00 -6.3434E-01 -6.3165E-01 -6.3061E-01 6.4512E-02 2.3754E-01
2.4968E-01 2.8808E-01 3.0434E-01 3.2600E-01 4.9382E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 5.12E-03 1.37E-03 2.04E-03 2.27E-03 8.14E-03 3.80E-03 2.44E-03
2.16E-03
res: 1.28E-03 7.71E-04 1.73E-02
ene: -1.33E+00 -6.33E-01 -6.31E-01 -6.31E-01 6.03E-02 2.53E-01 2.59E-01
2.74E-01
ene: 2.93E-01 3.28E-01 5.54E-01
res: 1.96E-06 2.06E-07 3.31E-07 1.13E-05 4.72E-05 1.42E-05 7.98E-06
7.28E-06
res: 3.50E-06 2.47E-06 7.59E-03
ene: -1.33E+00 -6.33E-01 -6.32E-01 -6.31E-01 5.81E-02 2.51E-01 2.58E-01
2.74E-01
ene: 2.93E-01 3.28E-01 5.33E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3333E+00 -6.3326E-01 -6.3155E-01 -6.3120E-01 5.8111E-02 2.5082E-01
2.5810E-01 2.7375E-01 2.9309E-01 3.2778E-01 5.3302E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 1.02E-02 2.23E-03 4.12E-03 2.52E-03 1.59E-02 2.17E-03 4.70E-03
6.04E-04
res: 1.04E-03 9.18E-03 1.68E-02
ene: -1.33E+00 -6.36E-01 -6.32E-01 -6.32E-01 1.31E-01 2.07E-01 2.09E-01
3.25E-01
ene: 3.25E-01 3.67E-01 3.96E-01
res: 1.46E-05 2.85E-06 2.02E-07 9.92E-07 1.97E-05 2.15E-06 2.68E-05
2.32E-05
res: 5.18E-05 1.75E-04 1.04E-03
ene: -1.33E+00 -6.37E-01 -6.32E-01 -6.32E-01 1.29E-01 2.07E-01 2.07E-01
3.24E-01
ene: 3.24E-01 3.65E-01 3.91E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3329E+00 -6.3671E-01 -6.3209E-01 -6.3209E-01 1.2856E-01 2.0711E-01
2.0711E-01 3.2431E-01 3.2432E-01 3.6539E-01 3.9116E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 6.74E-03 2.12E-03 2.59E-03 3.11E-03 9.94E-03 4.18E-03 1.21E-02
5.88E-04
res: 2.13E-03 1.36E-02 1.92E-02
ene: -1.33E+00 -6.36E-01 -6.33E-01 -6.32E-01 1.48E-01 1.99E-01 2.09E-01
3.24E-01
ene: 3.28E-01 3.71E-01 3.85E-01
res: 1.09E-05 1.78E-06 1.84E-06 7.62E-07 1.44E-05 3.01E-05 3.79E-05
1.56E-05
res: 1.15E-04 9.81E-04 3.84E-04
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.32E-01 1.47E-01 1.97E-01 2.05E-01
3.24E-01
ene: 3.27E-01 3.64E-01 3.82E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3661E-01 -6.3327E-01 -6.3178E-01 1.4724E-01 1.9715E-01
2.0526E-01 3.2354E-01 3.2693E-01 3.6430E-01 3.8197E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 8.19E-03 3.52E-03 1.50E-03 3.52E-03 4.80E-03 1.33E-02 6.90E-03
5.93E-04
res: 1.53E-03 1.41E-02 2.22E-02
ene: -1.33E+00 -6.36E-01 -6.34E-01 -6.31E-01 1.67E-01 1.93E-01 2.00E-01
3.23E-01
ene: 3.26E-01 3.61E-01 4.13E-01
res: 8.56E-06 1.42E-06 3.69E-06 2.62E-07 4.29E-06 1.02E-04 4.42E-05
5.08E-05
res: 3.54E-05 1.15E-03 6.18E-03
ene: -1.33E+00 -6.36E-01 -6.35E-01 -6.31E-01 1.67E-01 1.89E-01 1.99E-01
3.22E-01
ene: 3.26E-01 3.54E-01 3.97E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3631E-01 -6.3453E-01 -6.3141E-01 1.6656E-01 1.8915E-01
1.9904E-01 3.2247E-01 3.2556E-01 3.5422E-01 3.9702E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 9.08E-03 3.76E-03 2.11E-03 1.92E-03 4.23E-03 3.17E-03 1.42E-02
6.22E-04
res: 1.29E-03 1.30E-02 1.66E-02
ene: -1.33E+00 -6.36E-01 -6.36E-01 -6.31E-01 1.83E-01 1.84E-01 1.89E-01
3.22E-01
ene: 3.23E-01 3.58E-01 4.09E-01
res: 4.65E-06 5.07E-07 7.18E-07 7.42E-08 1.30E-06 1.57E-05 5.65E-06
2.33E-06
res: 7.57E-05 5.96E-04 8.00E-05
ene: -1.33E+00 -6.36E-01 -6.36E-01 -6.31E-01 1.83E-01 1.83E-01 1.89E-01
3.22E-01
ene: 3.22E-01 3.55E-01 4.06E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3327E+00 -6.3574E-01 -6.3574E-01 -6.3111E-01 1.8329E-01 1.8329E-01
1.8924E-01 3.2210E-01 3.2211E-01 3.5463E-01 4.0580E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 9.45E-03 3.68E-03 2.21E-03 1.39E-03 5.99E-03 2.06E-03 1.33E-02
2.62E-04
res: 9.52E-04 1.67E-02 1.30E-02
ene: -1.33E+00 -6.36E-01 -6.33E-01 -6.32E-01 1.64E-01 1.90E-01 2.03E-01
3.25E-01
ene: 3.29E-01 3.52E-01 3.99E-01
res: 7.92E-06 2.01E-06 3.83E-07 2.23E-07 2.99E-05 1.37E-05 7.47E-06
2.54E-05
res: 4.91E-05 4.44E-04 1.44E-03
ene: -1.33E+00 -6.36E-01 -6.34E-01 -6.32E-01 1.63E-01 1.90E-01 2.03E-01
3.25E-01
ene: 3.29E-01 3.48E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3629E-01 -6.3356E-01 -6.3222E-01 1.6310E-01 1.8987E-01
2.0274E-01 3.2479E-01 3.2868E-01 3.4835E-01 3.9198E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 7.68E-03 3.21E-03 1.52E-03 2.42E-03 3.77E-03 4.08E-03 1.42E-02
2.00E-04
res: 5.14E-04 1.64E-02 1.67E-02
ene: -1.33E+00 -6.36E-01 -6.34E-01 -6.32E-01 1.77E-01 1.82E-01 2.00E-01
3.24E-01
ene: 3.29E-01 3.49E-01 4.03E-01
res: 7.28E-06 1.21E-06 2.46E-07 1.17E-07 8.27E-06 9.95E-06 5.18E-06
5.09E-05
res: 9.20E-06 9.45E-04 3.19E-04
ene: -1.33E+00 -6.36E-01 -6.34E-01 -6.32E-01 1.76E-01 1.82E-01 2.00E-01
3.24E-01
ene: 3.28E-01 3.44E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3607E-01 -6.3426E-01 -6.3193E-01 1.7585E-01 1.8171E-01
2.0018E-01 3.2391E-01 3.2846E-01 3.4437E-01 3.9771E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 7.74E-03 4.93E-03 8.42E-04 4.16E-04 1.43E-02 5.56E-04 1.35E-02
1.92E-03
res: 4.45E-03 4.52E-03 1.65E-02
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.30E-01 1.16E-01 1.98E-01 2.32E-01
3.07E-01
ene: 3.26E-01 3.48E-01 4.23E-01
res: 4.49E-06 5.99E-07 6.89E-08 9.44E-08 2.48E-05 8.79E-06 4.68E-07
2.37E-05
res: 3.06E-05 5.40E-05 7.28E-04
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.14E-01 1.97E-01 2.32E-01
3.07E-01
ene: 3.26E-01 3.48E-01 4.17E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3329E+00 -6.3764E-01 -6.3260E-01 -6.3017E-01 1.1444E-01 1.9660E-01
2.3204E-01 3.0691E-01 3.2574E-01 3.4803E-01 4.1743E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 7.51E-03 4.04E-03 1.64E-03 1.53E-03 1.45E-02 3.72E-03 5.93E-03
6.98E-04
res: 1.21E-03 6.69E-03 1.65E-02
ene: -1.33E+00 -6.36E-01 -6.33E-01 -6.31E-01 1.08E-01 2.10E-01 2.31E-01
3.02E-01
ene: 3.25E-01 3.42E-01 4.35E-01
res: 4.43E-06 9.81E-07 1.55E-07 1.32E-07 3.45E-05 1.65E-05 3.47E-06
7.16E-06
res: 1.61E-05 7.32E-05 7.69E-04
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.31E-01 1.06E-01 2.09E-01 2.31E-01
3.01E-01
ene: 3.25E-01 3.41E-01 4.29E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3330E+00 -6.3668E-01 -6.3273E-01 -6.3065E-01 1.0606E-01 2.0875E-01
2.3114E-01 3.0145E-01 3.2499E-01 3.4103E-01 4.2949E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 6.39E-03 2.83E-03 2.78E-03 1.47E-03 1.50E-02 1.65E-03 1.30E-02
2.61E-03
res: 2.50E-03 5.87E-03 1.80E-02
ene: -1.33E+00 -6.36E-01 -6.32E-01 -6.31E-01 1.03E-01 2.13E-01 2.40E-01
2.95E-01
ene: 3.26E-01 3.34E-01 4.44E-01
res: 4.51E-06 7.05E-07 7.15E-07 2.52E-07 4.90E-05 2.96E-05 1.91E-06
7.75E-06
res: 1.14E-05 6.60E-05 9.25E-04
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.31E-01 1.00E-01 2.10E-01 2.39E-01
2.95E-01
ene: 3.26E-01 3.33E-01 4.38E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3330E+00 -6.3664E-01 -6.3252E-01 -6.3060E-01 1.0003E-01 2.1029E-01
2.3927E-01 2.9493E-01 3.2580E-01 3.3298E-01 4.3804E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 5.70E-03 2.51E-03 2.36E-03 2.21E-03 1.29E-02 4.86E-03 5.39E-03
8.37E-04
res: 1.52E-03 4.79E-03 1.96E-02
ene: -1.33E+00 -6.35E-01 -6.32E-01 -6.31E-01 9.82E-02 2.21E-01 2.41E-01
2.90E-01
ene: 3.23E-01 3.30E-01 4.65E-01
res: 3.20E-06 2.29E-06 6.64E-06 3.93E-06 5.72E-05 3.71E-05 8.16E-06
5.55E-06
res: 8.10E-06 3.50E-05 4.40E-03
ene: -1.33E+00 -6.36E-01 -6.33E-01 -6.31E-01 9.51E-02 2.18E-01 2.40E-01
2.90E-01
ene: 3.22E-01 3.30E-01 4.52E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3330E+00 -6.3592E-01 -6.3263E-01 -6.3095E-01 9.5053E-02 2.1847E-01
2.4008E-01 2.8977E-01 3.2249E-01 3.2978E-01 4.5171E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 6.46E-03 2.19E-03 1.57E-03 3.71E-03 1.20E-02 5.85E-03 2.40E-03
1.17E-03
res: 1.45E-03 3.88E-03 1.81E-02
ene: -1.33E+00 -6.35E-01 -6.32E-01 -6.31E-01 9.21E-02 2.26E-01 2.49E-01
2.80E-01
ene: 3.17E-01 3.27E-01 4.69E-01
res: 3.93E-06 1.98E-06 3.00E-07 5.34E-07 5.23E-05 1.14E-05 5.03E-06
7.04E-07
res: 7.78E-06 9.59E-06 8.65E-04
ene: -1.33E+00 -6.35E-01 -6.32E-01 -6.31E-01 8.92E-02 2.24E-01 2.49E-01
2.80E-01
ene: 3.16E-01 3.27E-01 4.64E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3330E+00 -6.3544E-01 -6.3247E-01 -6.3128E-01 8.9188E-02 2.2400E-01
2.4902E-01 2.8023E-01 3.1640E-01 3.2683E-01 4.6408E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 7.00E-03 1.10E-03 2.17E-03 4.14E-03 1.10E-02 1.54E-03 2.81E-03
1.93E-03
res: 7.18E-04 3.01E-03 1.77E-02
ene: -1.33E+00 -6.34E-01 -6.32E-01 -6.32E-01 8.60E-02 2.36E-01 2.59E-01
2.68E-01
ene: 3.05E-01 3.27E-01 4.96E-01
res: 4.82E-06 1.45E-06 4.42E-06 7.48E-06 4.60E-05 3.85E-06 9.07E-06
1.20E-05
res: 3.33E-06 8.17E-06 1.92E-03
ene: -1.33E+00 -6.34E-01 -6.32E-01 -6.32E-01 8.34E-02 2.35E-01 2.58E-01
2.67E-01
ene: 3.05E-01 3.27E-01 4.89E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3330E+00 -6.3440E-01 -6.3244E-01 -6.3202E-01 8.3413E-02 2.3546E-01
2.5810E-01 2.6745E-01 3.0453E-01 3.2679E-01 4.8866E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 1.04E-02 2.22E-03 2.19E-03 3.81E-03 6.06E-03 6.65E-03 1.06E-02
1.13E-04
res: 1.35E-03 1.79E-02 2.46E-02
ene: -1.33E+00 -6.35E-01 -6.33E-01 -6.33E-01 1.77E-01 1.94E-01 1.97E-01
3.29E-01
ene: 3.30E-01 3.33E-01 4.17E-01
res: 2.02E-05 8.47E-07 4.97E-07 2.31E-06 1.19E-05 4.78E-06 4.55E-05
1.05E-05
res: 1.20E-04 7.46E-05 1.04E-03
ene: -1.33E+00 -6.35E-01 -6.33E-01 -6.33E-01 1.77E-01 1.94E-01 1.94E-01
3.29E-01
ene: 3.29E-01 3.29E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3542E-01 -6.3347E-01 -6.3347E-01 1.7658E-01 1.9352E-01
1.9352E-01 3.2897E-01 3.2898E-01 3.2922E-01 4.0826E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 9.80E-03 1.66E-03 2.23E-03 4.10E-03 2.84E-03 1.38E-02 3.61E-03
1.53E-04
res: 1.12E-04 1.02E-02 1.75E-02
ene: -1.33E+00 -6.35E-01 -6.35E-01 -6.33E-01 1.87E-01 1.87E-01 1.92E-01
3.29E-01
ene: 3.29E-01 3.32E-01 4.20E-01
res: 6.08E-06 7.76E-07 1.06E-06 3.35E-07 4.97E-06 1.48E-05 8.97E-06
3.67E-07
res: 7.51E-06 6.20E-04 3.31E-04
ene: -1.33E+00 -6.35E-01 -6.35E-01 -6.33E-01 1.86E-01 1.86E-01 1.92E-01
3.28E-01
ene: 3.29E-01 3.29E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3480E-01 -6.3480E-01 -6.3283E-01 1.8643E-01 1.8643E-01
1.9158E-01 3.2751E-01 3.2886E-01 3.2886E-01 4.1626E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 8.03E-03 3.34E-03 5.96E-04 2.73E-03 1.21E-02 5.17E-04 7.46E-03
1.12E-02
res: 4.27E-03 1.46E-02 1.36E-02
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.41E-01 1.78E-01 2.29E-01
3.07E-01
ene: 3.29E-01 3.65E-01 4.03E-01
res: 5.12E-06 2.60E-06 9.10E-08 1.26E-06 4.43E-06 2.32E-06 4.70E-07
2.38E-05
res: 1.37E-05 3.55E-05 6.16E-04
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.30E-01 1.40E-01 1.77E-01 2.29E-01
3.06E-01
ene: 3.28E-01 3.64E-01 4.00E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3840E-01 -6.3287E-01 -6.3017E-01 1.3963E-01 1.7750E-01
2.2886E-01 3.0638E-01 3.2803E-01 3.6364E-01 4.0007E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 9.47E-03 5.04E-03 3.85E-04 8.54E-04 1.08E-02 1.52E-03 1.27E-02
1.55E-03
res: 3.05E-03 1.29E-02 1.40E-02
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.31E-01 1.43E-01 1.86E-01 2.24E-01
3.04E-01
ene: 3.27E-01 3.68E-01 3.96E-01
res: 6.16E-06 2.94E-06 1.05E-07 8.37E-08 1.61E-05 8.02E-06 1.01E-06
2.38E-05
res: 3.09E-05 9.30E-05 2.30E-04
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.31E-01 1.42E-01 1.85E-01 2.24E-01
3.04E-01
ene: 3.27E-01 3.66E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3768E-01 -6.3347E-01 -6.3068E-01 1.4225E-01 1.8496E-01
2.2404E-01 3.0384E-01 3.2663E-01 3.6618E-01 3.9343E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 1.11E-02 2.99E-03 1.34E-03 3.73E-03 1.37E-02 1.87E-03 1.10E-02
2.25E-03
res: 2.92E-03 1.64E-02 1.61E-02
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.31E-01 1.38E-01 1.85E-01 2.33E-01
2.97E-01
ene: 3.29E-01 3.61E-01 4.10E-01
res: 9.65E-06 9.98E-07 4.90E-07 6.23E-08 1.41E-05 1.12E-05 5.30E-06
1.15E-05
res: 1.12E-05 1.56E-04 1.11E-03
ene: -1.33E+00 -6.38E-01 -6.33E-01 -6.31E-01 1.36E-01 1.84E-01 2.33E-01
2.96E-01
ene: 3.28E-01 3.59E-01 4.04E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3804E-01 -6.3306E-01 -6.3059E-01 1.3597E-01 1.8406E-01
2.3321E-01 2.9647E-01 3.2821E-01 3.5861E-01 4.0373E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 8.54E-03 4.03E-03 2.25E-03 1.03E-03 9.61E-03 2.32E-03 8.08E-03
7.42E-04
res: 3.25E-03 1.21E-02 1.16E-02
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.31E-01 1.42E-01 1.96E-01 2.16E-01
3.08E-01
ene: 3.22E-01 3.70E-01 3.93E-01
res: 4.92E-06 4.58E-07 3.35E-07 9.10E-08 1.56E-05 1.25E-06 1.26E-05
7.10E-06
res: 8.44E-05 9.64E-05 1.90E-04
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.31E-01 1.41E-01 1.95E-01 2.16E-01
3.08E-01
ene: 3.22E-01 3.68E-01 3.90E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3697E-01 -6.3409E-01 -6.3091E-01 1.4145E-01 1.9543E-01
2.1599E-01 3.0789E-01 3.2156E-01 3.6804E-01 3.9034E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 7.65E-03 4.54E-03 8.42E-04 1.73E-03 1.13E-02 2.38E-03 7.38E-03
1.23E-03
res: 2.15E-03 1.10E-02 1.39E-02
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.31E-01 1.33E-01 1.97E-01 2.29E-01
2.97E-01
ene: 3.22E-01 3.57E-01 4.12E-01
res: 4.52E-06 9.83E-07 2.11E-07 7.02E-08 9.94E-06 9.50E-07 3.28E-06
5.38E-06
res: 3.05E-05 1.07E-04 3.09E-04
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.31E-01 1.31E-01 1.97E-01 2.29E-01
2.96E-01
ene: 3.22E-01 3.56E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3711E-01 -6.3368E-01 -6.3103E-01 1.3138E-01 1.9713E-01
2.2898E-01 2.9647E-01 3.2212E-01 3.5572E-01 4.0799E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 6.03E-03 4.67E-03 1.89E-03 3.23E-03 1.24E-02 4.35E-03 1.04E-02
3.26E-03
res: 4.76E-03 1.39E-02 1.85E-02
ene: -1.33E+00 -6.37E-01 -6.32E-01 -6.31E-01 1.28E-01 2.00E-01 2.43E-01
2.86E-01
ene: 3.26E-01 3.48E-01 4.26E-01
res: 4.44E-06 1.78E-06 1.94E-05 9.89E-06 4.09E-05 2.94E-05 3.27E-05
7.26E-06
res: 2.81E-05 1.03E-04 2.07E-03
ene: -1.33E+00 -6.37E-01 -6.33E-01 -6.31E-01 1.26E-01 1.97E-01 2.41E-01
2.85E-01
ene: 3.25E-01 3.46E-01 4.19E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3726E-01 -6.3323E-01 -6.3124E-01 1.2577E-01 1.9717E-01
2.4106E-01 2.8549E-01 3.2535E-01 3.4611E-01 4.1850E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 7.98E-03 4.21E-03 1.34E-03 1.34E-03 1.31E-02 1.21E-03 5.31E-03
8.87E-04
res: 1.95E-03 8.53E-03 1.41E-02
ene: -1.33E+00 -6.36E-01 -6.34E-01 -6.32E-01 1.24E-01 2.06E-01 2.39E-01
2.88E-01
ene: 3.19E-01 3.44E-01 4.33E-01
res: 4.16E-06 4.97E-07 2.04E-07 3.59E-08 3.56E-05 5.79E-07 4.18E-06
6.62E-06
res: 1.75E-05 4.89E-05 5.03E-04
ene: -1.33E+00 -6.37E-01 -6.34E-01 -6.32E-01 1.22E-01 2.06E-01 2.39E-01
2.87E-01
ene: 3.18E-01 3.43E-01 4.29E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3655E-01 -6.3366E-01 -6.3154E-01 1.2194E-01 2.0585E-01
2.3875E-01 2.8743E-01 3.1832E-01 3.4257E-01 4.2895E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 4.99E-03 2.30E-03 2.90E-03 2.23E-03 1.40E-02 1.09E-02 2.69E-03
3.35E-03
res: 2.13E-03 7.95E-03 2.37E-02
ene: -1.33E+00 -6.36E-01 -6.33E-01 -6.32E-01 1.19E-01 2.14E-01 2.52E-01
2.77E-01
ene: 3.21E-01 3.32E-01 4.61E-01
res: 2.43E-06 1.31E-06 3.43E-06 3.02E-06 3.59E-05 4.78E-05 1.44E-05
1.74E-05
res: 4.52E-05 9.68E-05 5.73E-03
ene: -1.33E+00 -6.36E-01 -6.33E-01 -6.32E-01 1.17E-01 2.10E-01 2.51E-01
2.76E-01
ene: 3.20E-01 3.31E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3328E+00 -6.3623E-01 -6.3336E-01 -6.3207E-01 1.1667E-01 2.0956E-01
2.5126E-01 2.7616E-01 3.1999E-01 3.3098E-01 4.4444E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.176050 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.324 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.128 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.049 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.003 0.003 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.004 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.910 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.669 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.004 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.410 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 694
Total charge density [el/Bohr^3]
, Maximum= 6.5378E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.5668E-03 at reduced coord. 0.7333 0.5000 0.2333

*********** RHO (atom 1) **********
1.87664 -0.30530 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.30530 1.22137 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99214 0.00000 0.00000 0.00924 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99214 0.00000 0.00000 0.00924
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99214 0.00000 0.00000
0.00924 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00924 0.00000 0.00000 0.00490 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00924 0.00000 0.00000 0.00490
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00924 0.00000 0.00000
0.00490 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.03515 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.03515 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.06441 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.03515 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.7669E-01 at reduced coord. 0.9259 0.9630 0.9630
, Minimum= 8.5651E-03 at reduced coord. 0.7407 0.5000 0.2407
ETOT 2 -37.011565168270 2.262E-01 9.326E-03 9.328E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -2.8986451E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.15 -0.148

****** TOTAL Dij in Ha (atom 1) *****
1.67607 -0.45603 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45603 0.12774 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02003 0.00000 0.00000 -0.05792 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02003 0.00000 0.00000 -0.05792
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02003 0.00000 0.00000
-0.05792 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05792 0.00000 0.00000 0.44981 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05792 0.00000 0.00000 0.44981
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05792 0.00000 0.00000
0.44981 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07192 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07192 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07188 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07192 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 2.83E-05 6.87E-07 2.48E-07 2.39E-07 3.90E-05 5.77E-07 1.90E-06
5.19E-07
res: 1.55E-06 3.06E-06 1.12E-05
ene: -1.33E+00 -6.54E-01 -6.54E-01 -6.54E-01 8.29E-03 2.50E-01 2.50E-01
2.54E-01
ene: 2.94E-01 2.94E-01 5.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3346E+00 -6.5383E-01 -6.5353E-01 -6.5353E-01 8.2912E-03 2.5015E-01
2.5015E-01 2.5421E-01 2.9439E-01 2.9439E-01 5.5711E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 2.97E-05 6.43E-06 1.79E-06 5.48E-07 4.33E-05 9.84E-07 2.13E-05
1.57E-06
res: 9.37E-06 2.51E-06 1.98E-04
ene: -1.33E+00 -6.55E-01 -6.54E-01 -6.54E-01 2.26E-02 2.41E-01 2.42E-01
2.66E-01
ene: 2.88E-01 2.96E-01 5.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3344E+00 -6.5533E-01 -6.5399E-01 -6.5353E-01 2.2601E-02 2.4131E-01
2.4173E-01 2.6575E-01 2.8779E-01 2.9561E-01 5.4168E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 4.30E-05 1.67E-05 2.21E-06 5.12E-07 4.79E-05 3.89E-05 7.16E-07
2.85E-06
res: 1.81E-06 3.54E-06 1.84E-04
ene: -1.33E+00 -6.58E-01 -6.55E-01 -6.54E-01 4.94E-02 2.21E-01 2.29E-01
2.87E-01
ene: 2.89E-01 2.98E-01 4.83E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3341E+00 -6.5768E-01 -6.5480E-01 -6.5353E-01 4.9441E-02 2.2119E-01
2.2897E-01 2.8672E-01 2.8851E-01 2.9836E-01 4.8332E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 5.29E-05 2.08E-05 2.11E-06 4.38E-07 5.80E-05 4.33E-05 6.66E-07
4.99E-06
res: 4.77E-06 5.16E-06 1.03E-04
ene: -1.33E+00 -6.60E-01 -6.56E-01 -6.54E-01 8.48E-02 1.96E-01 2.18E-01
2.92E-01
ene: 3.03E-01 3.14E-01 4.23E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.5999E-01 -6.5561E-01 -6.5353E-01 8.4785E-02 1.9614E-01
2.1826E-01 2.9230E-01 3.0292E-01 3.1440E-01 4.2339E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 5.69E-05 2.20E-05 9.01E-07 2.90E-07 6.76E-05 4.37E-05 5.95E-07
1.25E-05
res: 4.63E-07 5.10E-06 6.53E-05
ene: -1.33E+00 -6.61E-01 -6.56E-01 -6.54E-01 1.19E-01 1.72E-01 2.12E-01
2.93E-01
ene: 3.07E-01 3.38E-01 3.89E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3337E+00 -6.6140E-01 -6.5612E-01 -6.5354E-01 1.1948E-01 1.7222E-01
2.1223E-01 2.9282E-01 3.0714E-01 3.3820E-01 3.8871E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 2.79E-05 1.89E-06 1.08E-06 3.74E-07 4.19E-05 1.18E-06 5.59E-06
7.86E-07
res: 1.55E-05 1.13E-06 3.58E-04
ene: -1.33E+00 -6.54E-01 -6.54E-01 -6.54E-01 1.55E-02 2.47E-01 2.47E-01
2.59E-01
ene: 2.86E-01 2.98E-01 5.51E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3345E+00 -6.5448E-01 -6.5379E-01 -6.5364E-01 1.5522E-02 2.4679E-01
2.4737E-01 2.5862E-01 2.8581E-01 2.9798E-01 5.5097E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 2.71E-05 4.67E-06 1.27E-06 5.27E-06 4.46E-05 2.02E-06 2.11E-05
2.37E-06
res: 2.22E-06 1.09E-05 1.17E-04
ene: -1.33E+00 -6.56E-01 -6.54E-01 -6.54E-01 2.96E-02 2.36E-01 2.36E-01
2.73E-01
ene: 2.92E-01 2.92E-01 5.38E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3344E+00 -6.5609E-01 -6.5381E-01 -6.5381E-01 2.9559E-02 2.3593E-01
2.3594E-01 2.7323E-01 2.9221E-01 2.9221E-01 5.3820E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 3.55E-05 1.17E-05 3.76E-06 2.58E-06 4.65E-05 1.24E-05 1.13E-05
6.41E-06
res: 3.80E-06 3.78E-06 2.19E-04
ene: -1.33E+00 -6.57E-01 -6.54E-01 -6.54E-01 4.30E-02 2.27E-01 2.30E-01
2.83E-01
ene: 2.86E-01 2.99E-01 5.12E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3342E+00 -6.5715E-01 -6.5436E-01 -6.5380E-01 4.3045E-02 2.2684E-01
2.2997E-01 2.8326E-01 2.8582E-01 2.9933E-01 5.1247E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 4.48E-05 1.79E-05 3.48E-06 1.14E-06 4.97E-05 2.62E-05 2.43E-06
2.33E-06
res: 1.01E-05 2.74E-06 1.35E-04
ene: -1.33E+00 -6.58E-01 -6.55E-01 -6.54E-01 5.60E-02 2.17E-01 2.23E-01
2.91E-01
ene: 2.95E-01 2.98E-01 4.82E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3341E+00 -6.5813E-01 -6.5465E-01 -6.5385E-01 5.5981E-02 2.1745E-01
2.2271E-01 2.9129E-01 2.9516E-01 2.9848E-01 4.8240E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 5.12E-05 2.02E-05 3.16E-06 1.21E-06 5.42E-05 2.07E-05 6.80E-06
1.87E-06
res: 3.47E-06 1.31E-05 1.10E-04
ene: -1.33E+00 -6.59E-01 -6.55E-01 -6.54E-01 7.43E-02 2.06E-01 2.18E-01
2.88E-01
ene: 3.04E-01 3.08E-01 4.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3339E+00 -6.5911E-01 -6.5530E-01 -6.5392E-01 7.4272E-02 2.0618E-01
2.1792E-01 2.8841E-01 3.0388E-01 3.0781E-01 4.4643E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 5.51E-05 2.12E-05 3.09E-06 1.29E-06 5.78E-05 3.29E-05 2.46E-06
3.77E-06
res: 2.91E-06 1.53E-05 8.04E-05
ene: -1.33E+00 -6.60E-01 -6.56E-01 -6.54E-01 9.10E-02 1.95E-01 2.12E-01
2.95E-01
ene: 3.04E-01 3.22E-01 4.18E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.5996E-01 -6.5566E-01 -6.5389E-01 9.1001E-02 1.9502E-01
2.1236E-01 2.9477E-01 3.0383E-01 3.2157E-01 4.1798E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 5.77E-05 2.16E-05 3.55E-06 1.26E-06 6.15E-05 3.59E-05 4.17E-06
8.44E-06
res: 3.55E-06 1.56E-05 9.89E-05
ene: -1.33E+00 -6.61E-01 -6.56E-01 -6.54E-01 1.11E-01 1.84E-01 2.10E-01
2.92E-01
ene: 3.06E-01 3.34E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3337E+00 -6.6058E-01 -6.5620E-01 -6.5396E-01 1.1085E-01 1.8359E-01
2.0957E-01 2.9248E-01 3.0649E-01 3.3441E-01 3.9450E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 5.95E-05 2.17E-05 2.87E-06 1.40E-06 6.62E-05 4.19E-05 2.53E-06
1.33E-05
res: 5.65E-07 1.25E-05 9.31E-05
ene: -1.33E+00 -6.61E-01 -6.56E-01 -6.54E-01 1.26E-01 1.72E-01 2.07E-01
2.95E-01
ene: 3.08E-01 3.44E-01 3.80E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3337E+00 -6.6103E-01 -6.5633E-01 -6.5391E-01 1.2593E-01 1.7250E-01
2.0680E-01 2.9549E-01 3.0761E-01 3.4434E-01 3.8027E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 5.88E-05 2.17E-05 3.34E-06 1.36E-06 7.00E-05 4.00E-05 3.85E-06
1.68E-05
res: 1.06E-06 1.11E-05 1.23E-04
ene: -1.33E+00 -6.61E-01 -6.57E-01 -6.54E-01 1.36E-01 1.66E-01 2.07E-01
2.92E-01
ene: 3.08E-01 3.49E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6112E-01 -6.5656E-01 -6.5398E-01 1.3579E-01 1.6619E-01
2.0655E-01 2.9249E-01 3.0829E-01 3.4865E-01 3.7483E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 3.20E-05 1.01E-05 2.31E-06 1.79E-06 4.63E-05 2.92E-05 1.38E-06
2.45E-06
res: 8.50E-06 2.57E-06 2.18E-03
ene: -1.33E+00 -6.56E-01 -6.54E-01 -6.54E-01 3.63E-02 2.33E-01 2.36E-01
2.75E-01
ene: 2.81E-01 3.01E-01 5.18E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3343E+00 -6.5646E-01 -6.5445E-01 -6.5368E-01 3.6349E-02 2.3301E-01
2.3611E-01 2.7486E-01 2.8056E-01 3.0079E-01 5.1822E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 3.43E-05 9.59E-06 1.79E-06 1.54E-06 4.35E-05 9.81E-06 6.04E-06
1.43E-06
res: 9.54E-06 3.07E-06 2.31E-04
ene: -1.33E+00 -6.55E-01 -6.54E-01 -6.54E-01 2.96E-02 2.43E-01 2.43E-01
2.65E-01
ene: 2.71E-01 3.04E-01 5.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3343E+00 -6.5547E-01 -6.5429E-01 -6.5404E-01 2.9580E-02 2.4256E-01
2.4335E-01 2.6537E-01 2.7135E-01 3.0366E-01 5.4415E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 5.64E-05 2.31E-05 2.29E-06 2.64E-06 5.74E-05 5.17E-06 5.76E-06
1.39E-06
res: 1.77E-06 2.31E-05 1.43E-04
ene: -1.33E+00 -6.59E-01 -6.54E-01 -6.54E-01 6.86E-02 2.13E-01 2.13E-01
2.97E-01
ene: 2.97E-01 3.07E-01 4.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3340E+00 -6.5882E-01 -6.5446E-01 -6.5446E-01 6.8561E-02 2.1271E-01
2.1271E-01 2.9746E-01 2.9746E-01 3.0713E-01 4.7171E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 5.59E-05 2.20E-05 3.99E-06 2.12E-06 6.46E-05 8.60E-06 1.08E-05
1.07E-06
res: 2.32E-06 2.43E-05 1.12E-04
ene: -1.33E+00 -6.60E-01 -6.55E-01 -6.54E-01 8.62E-02 2.02E-01 2.09E-01
2.95E-01
ene: 3.04E-01 3.20E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3339E+00 -6.5951E-01 -6.5531E-01 -6.5433E-01 8.6230E-02 2.0162E-01
2.0887E-01 2.9484E-01 3.0381E-01 3.2020E-01 4.3207E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 5.68E-05 2.16E-05 5.99E-06 1.44E-06 6.03E-05 1.21E-05 1.79E-05
1.24E-06
res: 9.50E-06 2.37E-05 1.22E-04
ene: -1.33E+00 -6.60E-01 -6.56E-01 -6.54E-01 1.08E-01 1.91E-01 2.06E-01
2.92E-01
ene: 3.06E-01 3.34E-01 4.00E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3337E+00 -6.6001E-01 -6.5633E-01 -6.5429E-01 1.0760E-01 1.9110E-01
2.0586E-01 2.9156E-01 3.0597E-01 3.3360E-01 3.9980E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 5.86E-05 2.22E-05 4.49E-06 2.93E-06 6.14E-05 1.65E-05 6.07E-06
2.17E-06
res: 1.32E-06 2.90E-05 9.73E-05
ene: -1.33E+00 -6.60E-01 -6.56E-01 -6.55E-01 1.03E-01 1.94E-01 2.03E-01
2.99E-01
ene: 3.05E-01 3.34E-01 4.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.5993E-01 -6.5566E-01 -6.5457E-01 1.0271E-01 1.9364E-01
2.0292E-01 2.9947E-01 3.0469E-01 3.3364E-01 4.0449E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 5.92E-05 2.17E-05 6.19E-06 2.60E-06 6.09E-05 2.20E-05 1.02E-05
5.12E-06
res: 4.87E-06 3.75E-05 1.34E-04
ene: -1.33E+00 -6.60E-01 -6.56E-01 -6.55E-01 1.22E-01 1.84E-01 2.00E-01
2.98E-01
ene: 3.07E-01 3.46E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3337E+00 -6.6021E-01 -6.5646E-01 -6.5451E-01 1.2209E-01 1.8373E-01
1.9996E-01 2.9834E-01 3.0686E-01 3.4611E-01 3.7901E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 5.91E-05 2.12E-05 8.29E-06 2.12E-06 6.09E-05 3.19E-05 1.86E-05
9.96E-06
res: 7.28E-06 1.22E-04 2.93E-05
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.54E-01 1.42E-01 1.74E-01 1.96E-01
2.95E-01
ene: 3.06E-01 3.58E-01 3.63E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6021E-01 -6.5740E-01 -6.5442E-01 1.4242E-01 1.7430E-01
1.9634E-01 2.9545E-01 3.0617E-01 3.5805E-01 3.6278E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 7.61E-05 2.12E-05 6.03E-06 3.32E-06 6.11E-05 3.65E-05 6.58E-06
1.44E-05
res: 3.22E-07 1.01E-04 4.96E-05
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.55E-01 1.38E-01 1.74E-01 1.98E-01
3.00E-01
ene: 3.08E-01 3.55E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6036E-01 -6.5666E-01 -6.5463E-01 1.3759E-01 1.7371E-01
1.9801E-01 3.0026E-01 3.0829E-01 3.5536E-01 3.6357E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 7.51E-05 2.09E-05 7.01E-06 2.92E-06 5.69E-05 4.41E-05 9.26E-06
1.74E-05
res: 7.42E-07 1.11E-04 2.46E-05
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.55E-01 1.48E-01 1.67E-01 1.97E-01
2.99E-01
ene: 3.08E-01 3.57E-01 3.61E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6035E-01 -6.5704E-01 -6.5456E-01 1.4832E-01 1.6700E-01
1.9679E-01 2.9863E-01 3.0835E-01 3.5723E-01 3.6071E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 4.90E-05 1.93E-05 2.26E-06 5.41E-07 5.32E-05 3.84E-05 1.36E-06
3.33E-06
res: 4.27E-06 3.30E-06 7.64E-05
ene: -1.33E+00 -6.59E-01 -6.55E-01 -6.54E-01 6.80E-02 2.09E-01 2.24E-01
2.84E-01
ene: 3.00E-01 3.04E-01 4.51E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3340E+00 -6.5887E-01 -6.5531E-01 -6.5368E-01 6.7995E-02 2.0892E-01
2.2430E-01 2.8448E-01 2.9985E-01 3.0378E-01 4.5075E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 4.62E-05 1.74E-05 2.97E-06 1.78E-06 5.99E-05 6.26E-06 1.53E-05
1.64E-06
res: 9.94E-06 2.54E-06 1.75E-04
ene: -1.33E+00 -6.58E-01 -6.55E-01 -6.54E-01 6.22E-02 2.16E-01 2.26E-01
2.78E-01
ene: 2.95E-01 3.06E-01 4.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3340E+00 -6.5824E-01 -6.5512E-01 -6.5401E-01 6.2231E-02 2.1582E-01
2.2595E-01 2.7819E-01 2.9456E-01 3.0568E-01 4.7072E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 4.45E-05 1.71E-05 2.37E-06 1.21E-06 5.02E-05 2.30E-05 4.56E-06
2.86E-06
res: 3.54E-06 2.21E-06 1.21E-04
ene: -1.33E+00 -6.58E-01 -6.55E-01 -6.54E-01 5.59E-02 2.22E-01 2.33E-01
2.71E-01
ene: 2.86E-01 3.07E-01 4.81E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3341E+00 -6.5765E-01 -6.5510E-01 -6.5410E-01 5.5938E-02 2.2217E-01
2.3291E-01 2.7059E-01 2.8554E-01 3.0665E-01 4.8079E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 4.05E-05 1.30E-05 3.63E-06 2.28E-06 4.78E-05 1.30E-05 8.15E-06
4.62E-06
res: 1.56E-06 2.04E-06 4.01E-03
ene: -1.33E+00 -6.57E-01 -6.55E-01 -6.55E-01 4.97E-02 2.35E-01 2.41E-01
2.57E-01
ene: 2.74E-01 3.08E-01 5.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3341E+00 -6.5661E-01 -6.5500E-01 -6.5467E-01 4.9654E-02 2.3482E-01
2.4119E-01 2.5689E-01 2.7450E-01 3.0837E-01 5.1018E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 5.96E-05 2.24E-05 5.08E-06 5.09E-06 6.14E-05 1.06E-05 1.07E-05
5.94E-07
res: 6.59E-07 5.77E-05 1.14E-04
ene: -1.33E+00 -6.60E-01 -6.56E-01 -6.56E-01 1.19E-01 1.93E-01 1.93E-01
3.05E-01
ene: 3.05E-01 3.47E-01 3.81E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3337E+00 -6.5991E-01 -6.5551E-01 -6.5551E-01 1.1852E-01 1.9263E-01
1.9263E-01 3.0477E-01 3.0477E-01 3.4720E-01 3.8080E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 7.51E-05 2.14E-05 7.62E-06 4.53E-06 6.17E-05 1.54E-05 1.51E-05
7.79E-07
res: 6.96E-06 8.62E-05 2.05E-05
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.55E-01 1.37E-01 1.83E-01 1.91E-01
3.04E-01
ene: 3.07E-01 3.56E-01 3.62E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.5982E-01 -6.5663E-01 -6.5521E-01 1.3653E-01 1.8331E-01
1.9090E-01 3.0402E-01 3.0746E-01 3.5576E-01 3.6167E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 7.51E-05 2.02E-05 1.09E-05 3.61E-06 5.94E-05 2.26E-05 3.23E-05
1.62E-06
res: 1.32E-05 1.20E-04 5.10E-04
ene: -1.33E+00 -6.60E-01 -6.58E-01 -6.55E-01 1.55E-01 1.76E-01 1.85E-01
3.03E-01
ene: 3.06E-01 3.45E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.5953E-01 -6.5783E-01 -6.5485E-01 1.5493E-01 1.7589E-01
1.8535E-01 3.0304E-01 3.0646E-01 3.4465E-01 3.7273E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 5.88E-05 1.42E-05 1.88E-05 2.65E-06 2.65E-05 4.51E-05 5.15E-05
1.65E-06
res: 1.83E-06 9.84E-05 2.85E-05
ene: -1.33E+00 -6.59E-01 -6.59E-01 -6.55E-01 1.71E-01 1.71E-01 1.77E-01
3.03E-01
ene: 3.03E-01 3.44E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3335E+00 -6.5899E-01 -6.5899E-01 -6.5457E-01 1.7055E-01 1.7056E-01
1.7657E-01 3.0280E-01 3.0280E-01 3.4441E-01 3.8611E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 7.50E-05 2.04E-05 8.35E-06 5.80E-06 5.92E-05 2.67E-05 1.17E-05
1.38E-05
res: 3.11E-07 9.42E-05 4.94E-05
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.56E-01 1.52E-01 1.77E-01 1.88E-01
3.06E-01
ene: 3.09E-01 3.40E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.5951E-01 -6.5691E-01 -6.5563E-01 1.5162E-01 1.7663E-01
1.8839E-01 3.0570E-01 3.0888E-01 3.4039E-01 3.7121E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 7.53E-05 1.96E-05 1.01E-05 5.03E-06 3.82E-05 4.61E-05 1.65E-05
1.99E-05
res: 4.33E-07 9.66E-05 1.50E-04
ene: -1.33E+00 -6.59E-01 -6.58E-01 -6.55E-01 1.64E-01 1.69E-01 1.86E-01
3.05E-01
ene: 3.09E-01 3.36E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.5930E-01 -6.5758E-01 -6.5535E-01 1.6352E-01 1.6918E-01
1.8610E-01 3.0509E-01 3.0869E-01 3.3577E-01 3.7715E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 5.53E-05 2.15E-05 1.94E-06 5.35E-07 6.12E-05 4.36E-05 1.05E-06
1.09E-05
res: 2.77E-06 6.69E-06 8.29E-05
ene: -1.33E+00 -6.61E-01 -6.56E-01 -6.54E-01 1.05E-01 1.84E-01 2.16E-01
2.89E-01
ene: 3.06E-01 3.28E-01 4.02E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3337E+00 -6.6080E-01 -6.5600E-01 -6.5368E-01 1.0474E-01 1.8373E-01
2.1575E-01 2.8884E-01 3.0637E-01 3.2755E-01 4.0187E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 5.40E-05 2.10E-05 4.43E-06 9.43E-07 5.78E-05 2.15E-05 1.16E-05
4.16E-06
res: 8.91E-06 1.23E-05 9.11E-05
ene: -1.33E+00 -6.60E-01 -6.56E-01 -6.54E-01 9.66E-02 1.95E-01 2.15E-01
2.83E-01
ene: 3.06E-01 3.21E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.5988E-01 -6.5613E-01 -6.5413E-01 9.6608E-02 1.9473E-01
2.1542E-01 2.8331E-01 3.0586E-01 3.2148E-01 4.1604E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 5.26E-05 2.07E-05 2.85E-06 9.83E-07 5.63E-05 3.55E-05 2.94E-06
9.48E-06
res: 5.97E-06 5.65E-06 8.42E-05
ene: -1.33E+00 -6.60E-01 -6.56E-01 -6.54E-01 9.07E-02 1.96E-01 2.23E-01
2.77E-01
ene: 3.07E-01 3.13E-01 4.23E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.5984E-01 -6.5593E-01 -6.5409E-01 9.0713E-02 1.9647E-01
2.2289E-01 2.7738E-01 3.0664E-01 3.1326E-01 4.2342E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 4.99E-05 1.97E-05 4.48E-06 1.16E-06 6.03E-05 7.91E-06 2.06E-05
2.25E-06
res: 1.44E-05 5.59E-06 1.41E-04
ene: -1.33E+00 -6.59E-01 -6.56E-01 -6.54E-01 8.59E-02 2.04E-01 2.24E-01
2.72E-01
ene: 3.04E-01 3.10E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.5916E-01 -6.5603E-01 -6.5442E-01 8.5853E-02 2.0393E-01
2.2416E-01 2.7209E-01 3.0351E-01 3.1049E-01 4.3862E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 4.85E-05 1.91E-05 3.43E-06 1.75E-06 5.39E-05 1.86E-05 7.58E-06
8.81E-06
res: 5.12E-06 7.37E-06 9.83E-05
ene: -1.33E+00 -6.59E-01 -6.56E-01 -6.55E-01 8.01E-02 2.09E-01 2.33E-01
2.63E-01
ene: 2.97E-01 3.08E-01 4.51E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.5870E-01 -6.5588E-01 -6.5473E-01 8.0108E-02 2.0942E-01
2.3254E-01 2.6316E-01 2.9723E-01 3.0781E-01 4.5128E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 4.68E-05 1.76E-05 3.57E-06 2.83E-06 5.50E-05 2.92E-06 1.25E-05
4.31E-06
res: 2.04E-06 1.03E-05 1.71E-04
ene: -1.33E+00 -6.58E-01 -6.56E-01 -6.55E-01 7.44E-02 2.20E-01 2.42E-01
2.51E-01
ene: 2.86E-01 3.08E-01 4.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3338E+00 -6.5770E-01 -6.5585E-01 -6.5545E-01 7.4445E-02 2.2048E-01
2.4153E-01 2.5069E-01 2.8558E-01 3.0788E-01 4.7773E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 7.49E-05 1.89E-05 8.67E-06 9.12E-06 5.32E-05 1.73E-05 1.91E-05
2.40E-07
res: 3.04E-07 6.66E-05 3.17E-04
ene: -1.33E+00 -6.59E-01 -6.57E-01 -6.57E-01 1.64E-01 1.80E-01 1.80E-01
3.09E-01
ene: 3.09E-01 3.23E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.5868E-01 -6.5682E-01 -6.5682E-01 1.6427E-01 1.7984E-01
1.7984E-01 3.0915E-01 3.0915E-01 3.2312E-01 3.8657E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 7.51E-05 1.18E-05 1.79E-05 7.48E-06 2.54E-05 4.71E-05 2.40E-05
7.15E-05
res: 2.83E-07 4.35E-07 1.19E-04
ene: -1.33E+00 -6.58E-01 -6.58E-01 -6.56E-01 1.73E-01 1.73E-01 1.78E-01
3.09E-01
ene: 3.09E-01 3.21E-01 3.96E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.5809E-01 -6.5809E-01 -6.5621E-01 1.7335E-01 1.7336E-01
1.7812E-01 3.0905E-01 3.0905E-01 3.2125E-01 3.9628E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 5.69E-05 2.22E-05 6.82E-07 5.29E-07 7.38E-05 3.86E-05 9.53E-07
1.62E-05
res: 1.61E-06 4.12E-06 7.03E-05
ene: -1.33E+00 -6.62E-01 -6.56E-01 -6.54E-01 1.29E-01 1.66E-01 2.13E-01
2.89E-01
ene: 3.08E-01 3.42E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6153E-01 -6.5627E-01 -6.5367E-01 1.2893E-01 1.6602E-01
2.1267E-01 2.8869E-01 3.0846E-01 3.4206E-01 3.8386E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 5.73E-05 2.18E-05 4.45E-06 1.26E-06 6.30E-05 3.98E-05 8.36E-06
1.52E-05
res: 4.94E-06 1.04E-05 7.58E-05
ene: -1.33E+00 -6.61E-01 -6.57E-01 -6.54E-01 1.32E-01 1.73E-01 2.09E-01
2.86E-01
ene: 3.07E-01 3.45E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6083E-01 -6.5683E-01 -6.5417E-01 1.3163E-01 1.7256E-01
2.0860E-01 2.8620E-01 3.0741E-01 3.4545E-01 3.7897E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 5.56E-05 2.21E-05 1.81E-06 1.13E-06 6.58E-05 4.42E-05 2.38E-06
1.82E-05
res: 5.06E-06 4.11E-06 7.32E-05
ene: -1.33E+00 -6.61E-01 -6.56E-01 -6.54E-01 1.26E-01 1.72E-01 2.17E-01
2.79E-01
ene: 3.09E-01 3.37E-01 3.88E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6118E-01 -6.5644E-01 -6.5407E-01 1.2554E-01 1.7190E-01
2.1704E-01 2.7947E-01 3.0912E-01 3.3741E-01 3.8770E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 5.63E-05 2.15E-05 8.28E-06 1.33E-06 6.09E-05 1.54E-05 3.17E-05
1.99E-06
res: 1.67E-05 2.72E-05 1.15E-04
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.54E-01 1.31E-01 1.82E-01 2.02E-01
2.89E-01
ene: 3.03E-01 3.48E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6016E-01 -6.5742E-01 -6.5438E-01 1.3095E-01 1.8189E-01
2.0161E-01 2.8936E-01 3.0310E-01 3.4824E-01 3.7768E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 5.41E-05 2.16E-05 6.38E-06 1.25E-06 5.96E-05 2.13E-05 2.16E-05
9.09E-06
res: 1.39E-05 1.69E-05 1.55E-04
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.55E-01 1.21E-01 1.84E-01 2.14E-01
2.79E-01
ene: 3.04E-01 3.36E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6030E-01 -6.5703E-01 -6.5450E-01 1.2119E-01 1.8372E-01
2.1379E-01 2.7885E-01 3.0367E-01 3.3568E-01 3.9406E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 5.21E-05 2.17E-05 3.66E-06 1.92E-06 5.95E-05 3.55E-05 5.90E-06
1.99E-05
res: 1.07E-05 1.16E-05 8.32E-05
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.55E-01 1.16E-01 1.84E-01 2.25E-01
2.69E-01
ene: 3.07E-01 3.26E-01 4.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.6043E-01 -6.5661E-01 -6.5469E-01 1.1572E-01 1.8397E-01
2.2490E-01 2.6890E-01 3.0693E-01 3.2579E-01 4.0295E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 5.11E-05 2.11E-05 6.35E-06 1.87E-06 5.71E-05 8.72E-06 3.23E-05
3.84E-06
res: 2.15E-05 1.07E-05 1.36E-04
ene: -1.33E+00 -6.60E-01 -6.57E-01 -6.55E-01 1.12E-01 1.92E-01 2.23E-01
2.70E-01
ene: 3.00E-01 3.23E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.5976E-01 -6.5701E-01 -6.5499E-01 1.1202E-01 1.9190E-01
2.2342E-01 2.7003E-01 3.0037E-01 3.2296E-01 4.1519E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 5.05E-05 2.09E-05 4.94E-06 3.03E-06 5.59E-05 1.76E-05 1.39E-05
1.77E-05
res: 1.85E-05 6.18E-06 1.90E-04
ene: -1.33E+00 -6.59E-01 -6.57E-01 -6.55E-01 1.07E-01 1.96E-01 2.35E-01
2.60E-01
ene: 3.02E-01 3.12E-01 4.29E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3336E+00 -6.5946E-01 -6.5673E-01 -6.5549E-01 1.0687E-01 1.9555E-01
2.3513E-01 2.5960E-01 3.0210E-01 3.1151E-01 4.2903E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.163539 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.175 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.081 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.076 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.009 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.849 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.607 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.200 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 1070
Total charge density [el/Bohr^3]
, Maximum= 6.4304E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.4532E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
1.97330 -0.06539 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06539 1.08457 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99350 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99350 0.00000 0.00000 0.00371
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99350 0.00000 0.00000
0.00371 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00371 0.00000 0.00000 0.00486 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00371 0.00000 0.00000 0.00486
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00371 0.00000 0.00000
0.00486 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.03860 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.03860 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.07251 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.03860 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6622E-01 at reduced coord. 0.0000 0.9444 0.9444
, Minimum= 8.4532E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 3 -37.005202686235 6.362E-03 4.011E-03 1.382E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0012913E-01 hartree

Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.77 -0.816
0.408E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68330 -0.45828 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45828 0.12842 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02434 0.00000 0.00000 -0.05237 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02434 0.00000 0.00000 -0.05237
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02434 0.00000 0.00000
-0.05237 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05237 0.00000 0.00000 0.44254 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05237 0.00000 0.00000 0.44254
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05237 0.00000 0.00000
0.44254 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07515 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07515 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07511 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07515 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.16E-06 3.54E-07 1.18E-07 8.21E-08 2.36E-06 1.46E-06 4.37E-07
3.09E-07
res: 2.69E-06 4.41E-07 1.26E-05
ene: -1.34E+00 -6.70E-01 -6.69E-01 -6.69E-01 5.45E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3426E+00 -6.6974E-01 -6.6945E-01 -6.6945E-01 5.4474E-03 2.3930E-01
2.3930E-01 2.4322E-01 2.8310E-01 2.8310E-01 5.5315E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.36E-06 3.47E-06 9.15E-07 2.07E-07 5.11E-06 5.94E-07 1.78E-05
9.04E-07
res: 7.99E-06 1.75E-06 1.04E-04
ene: -1.34E+00 -6.71E-01 -6.70E-01 -6.69E-01 1.96E-02 2.31E-01 2.32E-01
2.55E-01
ene: 2.77E-01 2.84E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3424E+00 -6.7118E-01 -6.6989E-01 -6.6945E-01 1.9637E-02 2.3089E-01
2.3163E-01 2.5456E-01 2.7673E-01 2.8426E-01 5.3485E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.38E-06 9.21E-06 9.77E-07 1.97E-07 8.96E-06 3.27E-05 4.53E-07
2.03E-06
res: 1.04E-06 3.12E-06 9.33E-05
ene: -1.34E+00 -6.73E-01 -6.71E-01 -6.69E-01 4.62E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3421E+00 -6.7344E-01 -6.7068E-01 -6.6945E-01 4.6238E-02 2.1262E-01
2.1906E-01 2.7511E-01 2.7712E-01 2.8686E-01 4.7533E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 3.07E-06 1.17E-05 9.94E-07 1.97E-07 1.53E-05 3.59E-05 4.00E-07
1.92E-06
res: 4.81E-06 3.51E-06 4.04E-05
ene: -1.34E+00 -6.76E-01 -6.71E-01 -6.69E-01 8.11E-02 1.89E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3418E+00 -6.7566E-01 -6.7147E-01 -6.6945E-01 8.1147E-02 1.8925E-01
2.0871E-01 2.8080E-01 2.9107E-01 3.0193E-01 4.1457E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 3.38E-06 1.26E-05 4.26E-07 1.55E-07 2.69E-05 2.63E-05 3.73E-07
3.99E-06
res: 1.13E-06 5.25E-06 2.59E-05
ene: -1.34E+00 -6.77E-01 -6.72E-01 -6.69E-01 1.15E-01 1.67E-01 2.03E-01
2.82E-01
ene: 2.95E-01 3.25E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7702E-01 -6.7195E-01 -6.6945E-01 1.1488E-01 1.6727E-01
2.0287E-01 2.8154E-01 2.9487E-01 3.2457E-01 3.7869E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.17E-06 1.01E-06 6.02E-07 1.86E-07 3.81E-06 6.00E-07 4.10E-06
4.33E-07
res: 1.41E-05 6.82E-07 1.24E-04
ene: -1.34E+00 -6.70E-01 -6.70E-01 -6.70E-01 1.26E-02 2.36E-01 2.37E-01
2.48E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3425E+00 -6.7036E-01 -6.6970E-01 -6.6955E-01 1.2618E-02 2.3615E-01
2.3679E-01 2.4755E-01 2.7500E-01 2.8648E-01 5.4528E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.18E-06 2.54E-06 3.68E-07 3.08E-06 6.39E-06 1.16E-06 1.83E-05
1.32E-06
res: 1.44E-06 8.83E-06 5.61E-05
ene: -1.34E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.65E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3423E+00 -6.7192E-01 -6.6972E-01 -6.6972E-01 2.6532E-02 2.2597E-01
2.2597E-01 2.6194E-01 2.8093E-01 2.8093E-01 5.3152E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.92E-06 6.55E-06 1.72E-06 1.42E-06 8.13E-06 8.21E-06 1.08E-05
4.55E-06
res: 2.64E-06 3.27E-06 1.88E-04
ene: -1.34E+00 -6.73E-01 -6.70E-01 -6.70E-01 3.99E-02 2.18E-01 2.20E-01
2.72E-01
ene: 2.75E-01 2.88E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3422E+00 -6.7293E-01 -6.7025E-01 -6.6971E-01 3.9902E-02 2.1761E-01
2.2025E-01 2.7180E-01 2.7472E-01 2.8765E-01 5.0544E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.57E-06 9.54E-06 1.84E-06 5.55E-07 9.88E-06 2.24E-05 1.40E-06
1.97E-06
res: 6.54E-06 2.82E-06 1.11E-04
ene: -1.34E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.27E-02 2.09E-01 2.13E-01
2.80E-01
ene: 2.84E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3420E+00 -6.7388E-01 -6.7053E-01 -6.6976E-01 5.2718E-02 2.0878E-01
2.1328E-01 2.7981E-01 2.8351E-01 2.8683E-01 4.7497E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 3.03E-06 1.11E-05 1.66E-06 6.20E-07 1.32E-05 1.65E-05 5.08E-06
1.33E-06
res: 2.75E-06 9.19E-06 8.12E-05
ene: -1.34E+00 -6.75E-01 -6.71E-01 -6.70E-01 7.08E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3419E+00 -6.7482E-01 -6.7115E-01 -6.6982E-01 7.0812E-02 1.9825E-01
2.0872E-01 2.7706E-01 2.9190E-01 2.9591E-01 4.3927E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 3.28E-06 1.19E-05 1.58E-06 6.78E-07 1.66E-05 2.58E-05 1.39E-06
1.57E-06
res: 3.75E-06 1.01E-05 4.55E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.73E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3418E+00 -6.7564E-01 -6.7151E-01 -6.6979E-01 8.7298E-02 1.8788E-01
2.0327E-01 2.8311E-01 2.9184E-01 3.0931E-01 4.1009E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 3.43E-06 1.22E-05 1.84E-06 6.52E-07 2.14E-05 2.69E-05 2.53E-06
3.74E-06
res: 2.08E-06 1.19E-05 4.35E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.70E-01 1.07E-01 1.77E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.22E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3417E+00 -6.7623E-01 -6.7202E-01 -6.6986E-01 1.0674E-01 1.7729E-01
2.0064E-01 2.8110E-01 2.9436E-01 3.2171E-01 3.8613E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 3.55E-06 1.24E-05 1.48E-06 7.41E-07 2.62E-05 2.77E-05 1.40E-06
4.60E-06
res: 7.83E-07 1.10E-05 5.52E-05
ene: -1.34E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.21E-01 1.67E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7667E-01 -6.7215E-01 -6.6981E-01 1.2124E-01 1.6724E-01
1.9788E-01 2.8408E-01 2.9530E-01 3.3107E-01 3.7134E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 3.55E-06 1.24E-05 1.65E-06 7.01E-07 2.86E-05 2.30E-05 2.02E-06
6.22E-06
res: 7.01E-07 5.50E-06 5.74E-05
ene: -1.34E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.31E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.96E-01 3.35E-01 3.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7675E-01 -6.7237E-01 -6.6987E-01 1.3055E-01 1.6155E-01
1.9770E-01 2.8136E-01 2.9603E-01 3.3511E-01 3.6580E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.73E-06 6.22E-06 1.41E-06 3.50E-07 7.14E-06 2.89E-05 1.02E-06
1.34E-06
res: 4.09E-06 2.29E-06 3.44E-04
ene: -1.34E+00 -6.72E-01 -6.70E-01 -6.70E-01 3.33E-02 2.24E-01 2.26E-01
2.63E-01
ene: 2.70E-01 2.89E-01 5.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3422E+00 -6.7226E-01 -6.7034E-01 -6.6959E-01 3.3265E-02 2.2364E-01
2.2597E-01 2.6349E-01 2.6976E-01 2.8910E-01 5.0893E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.64E-06 4.71E-06 1.10E-06 7.24E-07 6.17E-06 6.50E-06 4.86E-06
9.64E-07
res: 8.49E-06 2.55E-06 1.39E-04
ene: -1.34E+00 -6.71E-01 -6.70E-01 -6.70E-01 2.66E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.92E-01 5.38E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3423E+00 -6.7131E-01 -6.7019E-01 -6.6994E-01 2.6559E-02 2.3250E-01
2.3303E-01 2.5415E-01 2.6119E-01 2.9181E-01 5.3784E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 3.46E-06 1.26E-05 1.20E-06 1.30E-06 1.18E-05 2.99E-06 3.17E-06
1.84E-06
res: 1.88E-06 1.54E-05 1.28E-04
ene: -1.34E+00 -6.75E-01 -6.70E-01 -6.70E-01 6.52E-02 2.04E-01 2.04E-01
2.86E-01
ene: 2.86E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3419E+00 -6.7454E-01 -6.7035E-01 -6.7035E-01 6.5177E-02 2.0399E-01
2.0399E-01 2.8573E-01 2.8573E-01 2.9536E-01 4.6601E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 3.41E-06 1.21E-05 2.12E-06 1.10E-06 1.51E-05 4.72E-06 7.83E-06
1.10E-06
res: 2.23E-06 1.53E-05 5.31E-05
ene: -1.34E+00 -6.75E-01 -6.71E-01 -6.70E-01 8.26E-02 1.94E-01 2.00E-01
2.83E-01
ene: 2.92E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3418E+00 -6.7521E-01 -6.7117E-01 -6.7021E-01 8.2633E-02 1.9364E-01
2.0026E-01 2.8316E-01 2.9177E-01 3.0827E-01 4.2615E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 3.45E-06 1.21E-05 3.23E-06 7.32E-07 1.93E-05 6.53E-06 1.27E-05
7.52E-07
res: 3.56E-06 1.42E-05 4.71E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.70E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3417E+00 -6.7568E-01 -6.7215E-01 -6.7018E-01 1.0366E-01 1.8380E-01
1.9755E-01 2.8003E-01 2.9395E-01 3.2146E-01 3.9336E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 3.57E-06 1.24E-05 2.40E-06 1.56E-06 1.86E-05 1.10E-05 3.23E-06
1.28E-06
res: 1.95E-06 1.86E-05 6.38E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.70E-01 9.89E-02 1.86E-01 1.95E-01
2.88E-01
ene: 2.93E-01 3.22E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3417E+00 -6.7561E-01 -6.7150E-01 -6.7044E-01 9.8867E-02 1.8618E-01
1.9451E-01 2.8755E-01 2.9256E-01 3.2158E-01 3.9850E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 3.62E-06 1.22E-05 3.29E-06 1.36E-06 2.28E-05 1.46E-05 6.01E-06
1.87E-06
res: 2.15E-06 1.92E-05 7.00E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.70E-01 1.18E-01 1.77E-01 1.92E-01
2.87E-01
ene: 2.95E-01 3.34E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7587E-01 -6.7227E-01 -6.7039E-01 1.1782E-01 1.7699E-01
1.9175E-01 2.8655E-01 2.9468E-01 3.3390E-01 3.7246E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 3.58E-06 1.19E-05 4.49E-06 1.01E-06 2.67E-05 2.14E-05 1.03E-05
3.19E-06
res: 2.60E-06 2.03E-05 4.54E-05
ene: -1.34E+00 -6.76E-01 -6.73E-01 -6.70E-01 1.37E-01 1.68E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.46E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7588E-01 -6.7318E-01 -6.7031E-01 1.3750E-01 1.6829E-01
1.8853E-01 2.8396E-01 2.9415E-01 3.4564E-01 3.5583E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 3.72E-06 1.20E-05 3.17E-06 1.78E-06 2.57E-05 2.66E-05 3.39E-06
4.83E-06
res: 3.40E-07 3.01E-05 5.96E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.71E-01 1.33E-01 1.68E-01 1.90E-01
2.89E-01
ene: 2.96E-01 3.43E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7602E-01 -6.7246E-01 -6.7050E-01 1.3273E-01 1.6791E-01
1.8975E-01 2.8858E-01 2.9593E-01 3.4309E-01 3.5641E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 3.71E-06 1.19E-05 3.71E-06 1.52E-06 2.33E-05 2.92E-05 4.60E-06
5.78E-06
res: 4.19E-07 4.80E-05 1.45E-05
ene: -1.34E+00 -6.76E-01 -6.73E-01 -6.70E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.48E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7601E-01 -6.7283E-01 -6.7043E-01 1.4278E-01 1.6193E-01
1.8867E-01 2.8713E-01 2.9602E-01 3.4774E-01 3.5045E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.81E-06 1.07E-05 1.10E-06 2.85E-07 1.21E-05 3.12E-05 9.28E-07
2.12E-06
res: 2.81E-06 2.90E-06 3.35E-05
ene: -1.34E+00 -6.75E-01 -6.71E-01 -6.70E-01 6.46E-02 2.01E-01 2.15E-01
2.73E-01
ene: 2.88E-01 2.92E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3419E+00 -6.7459E-01 -6.7117E-01 -6.6959E-01 6.4598E-02 2.0116E-01
2.1460E-01 2.7340E-01 2.8787E-01 2.9188E-01 4.4285E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.75E-06 9.83E-06 1.51E-06 7.87E-07 1.10E-05 3.47E-06 1.28E-05
1.12E-06
res: 7.17E-06 1.49E-06 5.21E-05
ene: -1.34E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.89E-02 2.07E-01 2.17E-01
2.67E-01
ene: 2.83E-01 2.94E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3420E+00 -6.7398E-01 -6.7099E-01 -6.6991E-01 5.8907E-02 2.0738E-01
2.1651E-01 2.6734E-01 2.8288E-01 2.9366E-01 4.6476E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.58E-06 9.38E-06 1.18E-06 6.19E-07 9.58E-06 1.79E-05 3.43E-06
1.98E-06
res: 2.42E-06 1.25E-06 4.40E-05
ene: -1.34E+00 -6.73E-01 -6.71E-01 -6.70E-01 5.27E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.95E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3420E+00 -6.7341E-01 -6.7096E-01 -6.7000E-01 5.2679E-02 2.1364E-01
2.2305E-01 2.6015E-01 2.7392E-01 2.9461E-01 4.7443E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.48E-06 8.29E-06 1.29E-06 1.09E-06 9.13E-06 4.22E-06 6.72E-06
1.53E-06
res: 1.22E-06 8.35E-07 3.17E-04
ene: -1.34E+00 -6.72E-01 -6.71E-01 -6.71E-01 4.65E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3421E+00 -6.7241E-01 -6.7087E-01 -6.7055E-01 4.6454E-02 2.2566E-01
2.3120E-01 2.4705E-01 2.6305E-01 2.9625E-01 5.0346E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 3.63E-06 1.24E-05 2.75E-06 2.75E-06 2.24E-05 5.67E-06 5.66E-06
7.50E-07
res: 8.08E-07 2.22E-05 3.64E-05
ene: -1.34E+00 -6.76E-01 -6.71E-01 -6.71E-01 1.14E-01 1.85E-01 1.85E-01
2.93E-01
ene: 2.93E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3417E+00 -6.7559E-01 -6.7135E-01 -6.7135E-01 1.1441E-01 1.8494E-01
1.8494E-01 2.9258E-01 2.9258E-01 3.3531E-01 3.7601E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 3.68E-06 1.19E-05 4.16E-06 2.38E-06 2.68E-05 8.33E-06 8.79E-06
5.27E-07
res: 2.01E-06 3.90E-05 1.90E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.71E-01 1.32E-01 1.76E-01 1.83E-01
2.92E-01
ene: 2.95E-01 3.48E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7550E-01 -6.7243E-01 -6.7106E-01 1.3196E-01 1.7630E-01
1.8331E-01 2.9185E-01 2.9523E-01 3.4773E-01 3.5278E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 3.67E-06 1.14E-05 5.80E-06 1.77E-06 3.08E-05 1.17E-05 1.85E-05
5.57E-07
res: 3.10E-06 2.85E-05 1.35E-04
ene: -1.34E+00 -6.75E-01 -6.74E-01 -6.71E-01 1.50E-01 1.69E-01 1.78E-01
2.91E-01
ene: 2.94E-01 3.39E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7522E-01 -6.7359E-01 -6.7072E-01 1.4966E-01 1.6949E-01
1.7824E-01 2.9095E-01 2.9440E-01 3.3948E-01 3.5997E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 3.56E-06 9.08E-06 9.26E-06 1.17E-06 1.44E-05 3.77E-05 2.17E-05
9.97E-07
res: 1.19E-06 2.88E-05 1.86E-05
ene: -1.34E+00 -6.75E-01 -6.75E-01 -6.70E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.39E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7470E-01 -6.7470E-01 -6.7045E-01 1.6470E-01 1.6470E-01
1.6979E-01 2.9080E-01 2.9080E-01 3.3875E-01 3.7425E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 3.71E-06 1.15E-05 4.52E-06 3.15E-06 2.93E-05 1.74E-05 6.09E-06
2.87E-06
res: 1.80E-07 3.68E-05 4.11E-05
ene: -1.34E+00 -6.75E-01 -6.73E-01 -6.71E-01 1.46E-01 1.70E-01 1.81E-01
2.94E-01
ene: 2.96E-01 3.36E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7520E-01 -6.7270E-01 -6.7147E-01 1.4648E-01 1.7019E-01
1.8085E-01 2.9361E-01 2.9647E-01 3.3620E-01 3.5878E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 3.72E-06 1.11E-05 5.49E-06 2.66E-06 1.63E-05 3.57E-05 7.96E-06
3.81E-06
res: 2.40E-07 3.26E-05 5.59E-05
ene: -1.34E+00 -6.75E-01 -6.73E-01 -6.71E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7500E-01 -6.7334E-01 -6.7120E-01 1.5752E-01 1.6357E-01
1.7875E-01 2.9311E-01 2.9630E-01 3.3122E-01 3.6471E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 3.26E-06 1.23E-05 9.09E-07 2.76E-07 2.11E-05 3.31E-05 6.47E-07
5.04E-06
res: 2.31E-06 5.20E-06 3.29E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.70E-01 1.01E-01 1.78E-01 2.06E-01
2.78E-01
ene: 2.94E-01 3.15E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3417E+00 -6.7644E-01 -6.7184E-01 -6.6959E-01 1.0070E-01 1.7773E-01
2.0633E-01 2.7775E-01 2.9430E-01 3.1453E-01 3.9248E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 3.24E-06 1.17E-05 2.33E-06 4.81E-07 1.72E-05 1.52E-05 8.33E-06
2.20E-06
res: 3.51E-06 9.56E-06 3.37E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.70E-01 9.28E-02 1.88E-01 2.07E-01
2.72E-01
ene: 2.94E-01 3.09E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3417E+00 -6.7556E-01 -6.7195E-01 -6.7003E-01 9.2832E-02 1.8752E-01
2.0652E-01 2.7227E-01 2.9389E-01 3.0925E-01 4.0869E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 3.08E-06 1.15E-05 1.40E-06 5.22E-07 1.65E-05 2.81E-05 1.88E-06
5.29E-06
res: 2.33E-06 4.15E-06 3.58E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.70E-02 1.89E-01 2.13E-01
2.67E-01
ene: 2.95E-01 3.01E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3417E+00 -6.7552E-01 -6.7177E-01 -6.6998E-01 8.7005E-02 1.8947E-01
2.1339E-01 2.6683E-01 2.9468E-01 3.0087E-01 4.1516E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 3.08E-06 1.10E-05 2.33E-06 5.58E-07 1.48E-05 4.23E-06 1.58E-05
1.14E-06
res: 7.40E-06 3.53E-06 3.82E-05
ene: -1.34E+00 -6.75E-01 -6.72E-01 -6.70E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.92E-01 2.99E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3417E+00 -6.7486E-01 -6.7187E-01 -6.7031E-01 8.2248E-02 1.9622E-01
2.1507E-01 2.6149E-01 2.9163E-01 2.9851E-01 4.3223E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.92E-06 1.06E-05 1.74E-06 9.24E-07 1.40E-05 1.45E-05 5.31E-06
5.61E-06
res: 3.63E-06 2.36E-06 4.84E-05
ene: -1.34E+00 -6.74E-01 -6.72E-01 -6.71E-01 7.66E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3418E+00 -6.7442E-01 -6.7172E-01 -6.7061E-01 7.6575E-02 2.0166E-01
2.2295E-01 2.5306E-01 2.8529E-01 2.9594E-01 4.4458E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.86E-06 9.62E-06 1.80E-06 1.45E-06 1.24E-05 1.72E-06 9.55E-06
2.10E-06
res: 1.53E-06 3.57E-06 7.13E-05
ene: -1.34E+00 -6.73E-01 -6.72E-01 -6.71E-01 7.10E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3418E+00 -6.7346E-01 -6.7169E-01 -6.7130E-01 7.0987E-02 2.1233E-01
2.3187E-01 2.4087E-01 2.7382E-01 2.9606E-01 4.7294E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 3.70E-06 1.07E-05 4.76E-06 4.85E-06 3.77E-05 9.46E-06 1.01E-05
1.36E-07
res: 1.40E-07 1.01E-05 1.59E-04
ene: -1.34E+00 -6.74E-01 -6.73E-01 -6.73E-01 1.59E-01 1.73E-01 1.73E-01
2.97E-01
ene: 2.97E-01 3.20E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7440E-01 -6.7261E-01 -6.7261E-01 1.5861E-01 1.7299E-01
1.7299E-01 2.9672E-01 2.9672E-01 3.2010E-01 3.7414E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 3.71E-06 6.70E-06 1.00E-05 3.97E-06 1.37E-05 4.06E-05 1.07E-05
1.53E-07
res: 2.18E-07 1.55E-05 9.91E-05
ene: -1.34E+00 -6.74E-01 -6.74E-01 -6.72E-01 1.67E-01 1.67E-01 1.71E-01
2.97E-01
ene: 2.97E-01 3.18E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7383E-01 -6.7383E-01 -6.7203E-01 1.6714E-01 1.6715E-01
1.7125E-01 2.9663E-01 2.9663E-01 3.1810E-01 3.8458E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 3.40E-06 1.27E-05 3.41E-07 2.75E-07 3.11E-05 1.94E-05 5.56E-07
6.16E-06
res: 1.02E-06 5.97E-07 2.84E-05
ene: -1.34E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.24E-01 1.62E-01 2.03E-01
2.78E-01
ene: 2.96E-01 3.28E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3416E+00 -6.7714E-01 -6.7210E-01 -6.6958E-01 1.2384E-01 1.6163E-01
2.0334E-01 2.7778E-01 2.9627E-01 3.2817E-01 3.7361E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 3.45E-06 1.23E-05 2.41E-06 6.39E-07 2.62E-05 2.79E-05 4.50E-06
5.89E-06
res: 2.46E-06 7.18E-06 4.26E-05
ene: -1.34E+00 -6.76E-01 -6.73E-01 -6.70E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7648E-01 -6.7263E-01 -6.7006E-01 1.2688E-01 1.6704E-01
1.9992E-01 2.7539E-01 2.9545E-01 3.3234E-01 3.7024E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 3.31E-06 1.26E-05 9.19E-07 5.96E-07 2.64E-05 2.75E-05 1.32E-06
7.46E-06
res: 2.97E-06 5.84E-06 3.37E-05
ene: -1.34E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.97E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7681E-01 -6.7226E-01 -6.6997E-01 1.2087E-01 1.6666E-01
2.0772E-01 2.6917E-01 2.9733E-01 3.2387E-01 3.7775E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 3.43E-06 1.20E-05 4.50E-06 6.33E-07 2.48E-05 8.19E-06 2.03E-05
1.03E-06
res: 5.42E-06 1.31E-05 3.86E-05
ene: -1.34E+00 -6.76E-01 -6.73E-01 -6.70E-01 1.26E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.92E-01 3.36E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7584E-01 -6.7320E-01 -6.7027E-01 1.2648E-01 1.7518E-01
1.9384E-01 2.7801E-01 2.9154E-01 3.3578E-01 3.7079E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 3.32E-06 1.21E-05 3.30E-06 6.42E-07 2.21E-05 1.47E-05 1.31E-05
3.95E-06
res: 5.31E-06 1.09E-05 9.14E-05
ene: -1.34E+00 -6.76E-01 -6.73E-01 -6.70E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7596E-01 -6.7283E-01 -6.7038E-01 1.1692E-01 1.7713E-01
2.0531E-01 2.6820E-01 2.9218E-01 3.2311E-01 3.8602E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 3.17E-06 1.21E-05 1.80E-06 1.03E-06 2.11E-05 2.67E-05 3.38E-06
9.43E-06
res: 4.55E-06 6.82E-06 3.94E-05
ene: -1.34E+00 -6.76E-01 -6.72E-01 -6.71E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.96E-01 3.13E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7609E-01 -6.7242E-01 -6.7057E-01 1.1154E-01 1.7758E-01
2.1558E-01 2.5905E-01 2.9557E-01 3.1294E-01 3.9382E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 3.15E-06 1.18E-05 3.34E-06 9.77E-07 1.93E-05 4.68E-06 2.25E-05
1.91E-06
res: 8.05E-06 6.88E-06 4.98E-05
ene: -1.34E+00 -6.75E-01 -6.73E-01 -6.71E-01 1.08E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.89E-01 3.11E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7544E-01 -6.7281E-01 -6.7085E-01 1.0798E-01 1.8477E-01
2.1478E-01 2.5964E-01 2.8920E-01 3.1075E-01 4.0780E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.98E-06 1.14E-05 2.48E-06 1.68E-06 1.81E-05 1.35E-05 8.81E-06
1.09E-05
res: 7.42E-06 4.85E-06 5.31E-05
ene: -1.34E+00 -6.75E-01 -6.73E-01 -6.71E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.91E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3415E+00 -6.7516E-01 -6.7255E-01 -6.7134E-01 1.0292E-01 1.8836E-01
2.2582E-01 2.4990E-01 2.9097E-01 2.9940E-01 4.2101E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157707 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.053 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.032 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.095 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.016 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.904 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.555 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.048 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 1444
Total charge density [el/Bohr^3]
, Maximum= 6.3791E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.4241E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.01725 0.04331 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04331 1.00392 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99685 0.00000 0.00000 0.00244 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99685 0.00000 0.00000 0.00244
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99685 0.00000 0.00000
0.00244 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00244 0.00000 0.00000 0.00486 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00244 0.00000 0.00000 0.00486
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00244 0.00000 0.00000
0.00486 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04211 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04211 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08002 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04211 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6192E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.4241E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 4 -37.005210775747 -8.090E-06 3.440E-04 3.562E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0470464E-01 hartree

Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.22 -0.371 0.148
0.581E-02

****** TOTAL Dij in Ha (atom 1) *****
1.68399 -0.45836 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45836 0.12843 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02324 0.00000 0.00000 -0.05335 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02324 0.00000 0.00000 -0.05335
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02324 0.00000 0.00000
-0.05335 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05335 0.00000 0.00000 0.44390 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05335 0.00000 0.00000 0.44390
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05335 0.00000 0.00000
0.44390 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07480 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07480 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07480 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.16E-06 2.04E-09 5.16E-10 5.88E-10 1.35E-06 5.11E-09 1.43E-09
1.11E-09
res: 8.48E-09 3.96E-09 2.50E-05
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 5.34E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7052E-01 -6.7023E-01 -6.7023E-01 5.3447E-03 2.3917E-01
2.3917E-01 2.4307E-01 2.8284E-01 2.8284E-01 5.5313E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.17E-06 1.22E-08 4.15E-09 1.16E-09 1.71E-06 3.81E-09 8.98E-08
6.39E-09
res: 2.04E-08 1.08E-08 3.24E-05
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.70E-01 1.95E-02 2.31E-01 2.32E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7196E-01 -6.7068E-01 -6.7023E-01 1.9549E-02 2.3078E-01
2.3153E-01 2.5439E-01 2.7650E-01 2.8400E-01 5.3457E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 1.45E-06 2.80E-08 5.20E-09 1.36E-09 1.59E-06 1.66E-07 3.91E-09
2.08E-08
res: 1.37E-08 1.99E-08 2.22E-06
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 4.62E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7421E-01 -6.7146E-01 -6.7023E-01 4.6180E-02 2.1257E-01
2.1897E-01 2.7490E-01 2.7689E-01 2.8660E-01 4.7512E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 1.68E-06 3.94E-08 5.48E-09 1.52E-09 1.03E-06 1.31E-07 2.64E-09
3.55E-08
res: 5.68E-08 4.98E-08 3.34E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.11E-02 1.89E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7643E-01 -6.7224E-01 -6.7023E-01 8.1126E-02 1.8928E-01
2.0864E-01 2.8056E-01 2.9080E-01 3.0164E-01 4.1423E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 1.99E-06 4.38E-08 3.26E-09 1.25E-09 8.00E-07 1.27E-07 2.19E-09
9.51E-08
res: 1.09E-07 1.17E-07 1.11E-06
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.95E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7778E-01 -6.7273E-01 -6.7023E-01 1.1486E-01 1.6741E-01
2.0281E-01 2.8130E-01 2.9459E-01 3.2418E-01 3.7823E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.13E-06 4.80E-09 2.79E-09 1.35E-09 1.71E-06 3.47E-09 1.58E-08
2.38E-09
res: 3.77E-08 6.20E-09 3.10E-05
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 1.25E-02 2.36E-01 2.37E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7115E-01 -6.7048E-01 -6.7034E-01 1.2523E-02 2.3603E-01
2.3667E-01 2.4740E-01 2.7477E-01 2.8622E-01 5.4507E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.07E-06 1.06E-08 2.65E-09 8.58E-09 1.67E-06 7.19E-09 6.14E-08
1.19E-08
res: 1.05E-08 2.27E-08 5.74E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.65E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7269E-01 -6.7051E-01 -6.7051E-01 2.6452E-02 2.2588E-01
2.2588E-01 2.6177E-01 2.8068E-01 2.8068E-01 5.3144E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.31E-06 1.85E-08 5.82E-09 6.81E-09 1.53E-06 4.33E-08 4.81E-08
4.19E-08
res: 2.86E-08 1.75E-08 3.73E-05
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 3.98E-02 2.18E-01 2.20E-01
2.72E-01
ene: 2.74E-01 2.87E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7371E-01 -6.7103E-01 -6.7049E-01 3.9837E-02 2.1753E-01
2.2016E-01 2.7161E-01 2.7449E-01 2.8739E-01 5.0499E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 1.48E-06 2.87E-08 7.53E-09 3.41E-09 1.41E-06 8.73E-08 8.66E-09
8.37E-09
res: 7.23E-08 3.20E-08 5.97E-06
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.80E-01
ene: 2.83E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7465E-01 -6.7131E-01 -6.7054E-01 5.2668E-02 2.0873E-01
2.1321E-01 2.7957E-01 2.8330E-01 2.8657E-01 4.7479E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 1.83E-06 3.46E-08 7.86E-09 3.64E-09 1.26E-06 7.59E-08 2.56E-08
2.92E-08
res: 4.33E-08 1.30E-07 7.09E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.08E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7559E-01 -6.7193E-01 -6.7060E-01 7.0783E-02 1.9823E-01
2.0867E-01 2.7683E-01 2.9162E-01 2.9567E-01 4.3905E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 1.94E-06 3.86E-08 7.55E-09 4.28E-09 1.03E-06 1.17E-07 7.42E-09
4.12E-08
res: 7.05E-08 1.63E-07 5.00E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7640E-01 -6.7229E-01 -6.7057E-01 8.7286E-02 1.8790E-01
2.0322E-01 2.8286E-01 2.9157E-01 3.0903E-01 4.0980E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 1.98E-06 4.14E-08 8.33E-09 4.17E-09 8.05E-07 1.19E-07 1.46E-08
1.10E-07
res: 8.19E-08 3.46E-07 3.62E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7700E-01 -6.7280E-01 -6.7065E-01 1.0674E-01 1.7735E-01
2.0060E-01 2.8086E-01 2.9409E-01 3.2139E-01 3.8578E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.03E-06 4.28E-08 6.84E-09 4.75E-09 6.82E-07 1.10E-07 5.99E-09
1.39E-07
res: 9.55E-08 2.95E-07 2.00E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7743E-01 -6.7293E-01 -6.7060E-01 1.2123E-01 1.6736E-01
1.9784E-01 2.8383E-01 2.9502E-01 3.3070E-01 3.7094E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.03E-06 4.32E-08 7.44E-09 4.48E-09 6.12E-07 1.05E-07 1.38E-08
2.55E-07
res: 6.80E-09 2.64E-07 3.23E-06
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.96E-01 3.35E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7752E-01 -6.7315E-01 -6.7066E-01 1.3052E-01 1.6170E-01
1.9766E-01 2.8111E-01 2.9575E-01 3.3472E-01 3.6538E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.31E-06 1.69E-08 6.15E-09 1.96E-09 1.59E-06 1.20E-07 7.08E-09
1.21E-08
res: 2.31E-08 1.81E-08 1.90E-04
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 3.32E-02 2.24E-01 2.26E-01
2.63E-01
ene: 2.70E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7304E-01 -6.7112E-01 -6.7038E-01 3.3193E-02 2.2355E-01
2.2587E-01 2.6331E-01 2.6955E-01 2.8883E-01 5.0821E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.22E-06 1.42E-08 4.31E-09 3.95E-09 1.51E-06 2.85E-08 2.72E-08
8.46E-09
res: 2.56E-08 2.45E-08 9.11E-05
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.92E-01 5.37E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7209E-01 -6.7097E-01 -6.7072E-01 2.6479E-02 2.3239E-01
2.3292E-01 2.5398E-01 2.6100E-01 2.9153E-01 5.3734E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 1.98E-06 3.38E-08 6.09E-09 5.74E-09 1.14E-06 1.54E-08 1.91E-08
4.59E-08
res: 5.17E-08 1.16E-07 1.91E-05
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7531E-01 -6.7113E-01 -6.7113E-01 6.5143E-02 2.0395E-01
2.0395E-01 2.8547E-01 2.8547E-01 2.9514E-01 4.6588E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 1.95E-06 3.82E-08 9.22E-09 5.73E-09 1.05E-06 2.31E-08 3.64E-08
4.78E-08
res: 5.54E-08 2.03E-07 1.44E-05
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.26E-02 1.94E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7597E-01 -6.7195E-01 -6.7100E-01 8.2619E-02 1.9363E-01
2.0022E-01 2.8291E-01 2.9149E-01 3.0802E-01 4.2599E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 1.96E-06 3.96E-08 1.30E-08 4.55E-09 8.68E-07 2.63E-08 6.05E-08
1.09E-08
res: 8.52E-08 2.04E-07 7.19E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7645E-01 -6.7293E-01 -6.7096E-01 1.0367E-01 1.8381E-01
1.9754E-01 2.7979E-01 2.9368E-01 3.2118E-01 3.9314E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.01E-06 3.95E-08 1.02E-08 7.49E-09 9.12E-07 4.71E-08 1.58E-08
7.96E-08
res: 8.67E-08 4.47E-07 1.21E-05
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7638E-01 -6.7228E-01 -6.7122E-01 9.8872E-02 1.8619E-01
1.9449E-01 2.8729E-01 2.9229E-01 3.2130E-01 3.9831E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.02E-06 4.04E-08 1.29E-08 6.84E-09 7.07E-07 5.81E-08 3.35E-08
6.51E-08
res: 1.08E-07 8.47E-07 7.40E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.34E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7664E-01 -6.7305E-01 -6.7117E-01 1.1784E-01 1.7704E-01
1.9174E-01 2.8629E-01 2.9440E-01 3.3359E-01 3.7220E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.01E-06 4.07E-08 1.70E-08 5.36E-09 5.42E-07 1.15E-07 8.98E-08
7.49E-08
res: 1.57E-07 9.40E-07 9.45E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.38E-01 1.68E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.45E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7665E-01 -6.7396E-01 -6.7109E-01 1.3753E-01 1.6836E-01
1.8852E-01 2.8371E-01 2.9388E-01 3.4530E-01 3.5552E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 2.07E-06 4.08E-08 1.20E-08 8.40E-09 5.86E-07 1.44E-07 1.39E-08
2.78E-07
res: 5.86E-08 1.57E-06 2.58E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.96E-01 3.43E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7679E-01 -6.7324E-01 -6.7128E-01 1.3275E-01 1.6800E-01
1.8973E-01 2.8832E-01 2.9564E-01 3.4275E-01 3.5610E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 2.06E-06 4.07E-08 1.38E-08 7.38E-09 5.51E-07 1.20E-07 3.20E-08
3.82E-07
res: 1.41E-08 5.20E-07 5.25E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7678E-01 -6.7361E-01 -6.7121E-01 1.4277E-01 1.6206E-01
1.8866E-01 2.8687E-01 2.9573E-01 3.4737E-01 3.5013E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 1.59E-06 3.39E-08 5.83E-09 2.03E-09 1.38E-06 1.31E-07 5.71E-09
2.91E-08
res: 3.54E-08 4.78E-08 2.28E-06
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.70E-01 6.46E-02 2.01E-01 2.15E-01
2.73E-01
ene: 2.88E-01 2.92E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7536E-01 -6.7195E-01 -6.7037E-01 6.4561E-02 2.0115E-01
2.1452E-01 2.7318E-01 2.8763E-01 2.9161E-01 4.4260E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 1.75E-06 3.13E-08 7.22E-09 3.92E-09 1.39E-06 1.91E-08 5.16E-08
1.17E-08
res: 6.02E-08 2.59E-08 1.77E-05
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.83E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7475E-01 -6.7177E-01 -6.7070E-01 5.8865E-02 2.0733E-01
2.1645E-01 2.6714E-01 2.8267E-01 2.9338E-01 4.6461E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 1.70E-06 2.89E-08 6.11E-09 3.78E-09 1.49E-06 8.87E-08 1.86E-08
1.75E-08
res: 2.63E-08 3.30E-08 8.29E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 5.26E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7418E-01 -6.7174E-01 -6.7078E-01 5.2630E-02 2.1358E-01
2.2296E-01 2.5997E-01 2.7372E-01 2.9433E-01 4.7428E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 1.68E-06 2.06E-08 6.81E-09 5.86E-09 1.49E-06 2.15E-08 4.26E-08
1.25E-08
res: 1.36E-08 2.73E-08 1.11E-04
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 4.64E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7318E-01 -6.7165E-01 -6.7133E-01 4.6397E-02 2.2557E-01
2.3111E-01 2.4690E-01 2.6286E-01 2.9597E-01 5.0281E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.01E-06 4.02E-08 1.13E-08 1.13E-08 7.85E-07 2.27E-08 2.27E-08
9.47E-08
res: 1.01E-07 2.13E-07 1.50E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7636E-01 -6.7213E-01 -6.7213E-01 1.1444E-01 1.8495E-01
1.8495E-01 2.9230E-01 2.9230E-01 3.3502E-01 3.7587E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.03E-06 3.94E-08 1.59E-08 9.97E-09 5.66E-07 2.82E-08 4.35E-08
7.03E-08
res: 1.28E-07 5.81E-07 2.50E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.92E-01
ene: 2.95E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7627E-01 -6.7321E-01 -6.7184E-01 1.3200E-01 1.7634E-01
1.8332E-01 2.9158E-01 2.9495E-01 3.4743E-01 3.5258E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.02E-06 3.37E-08 2.14E-08 7.86E-09 3.99E-07 4.22E-08 1.73E-07
4.14E-08
res: 1.16E-07 2.12E-06 1.89E-05
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.50E-01 1.70E-01 1.78E-01
2.91E-01
ene: 2.94E-01 3.39E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7599E-01 -6.7436E-01 -6.7150E-01 1.4971E-01 1.6955E-01
1.7826E-01 2.9068E-01 2.9412E-01 3.3923E-01 3.5952E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.00E-06 2.75E-08 3.63E-08 5.83E-09 5.19E-08 1.41E-07 4.38E-07
1.55E-08
res: 6.68E-07 1.66E-05 1.77E-07
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7547E-01 -6.7547E-01 -6.7123E-01 1.6479E-01 1.6479E-01
1.6975E-01 2.9054E-01 2.9054E-01 3.3846E-01 3.7396E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.04E-06 3.83E-08 1.67E-08 1.26E-08 4.71E-07 7.07E-08 2.13E-08
2.12E-07
res: 5.49E-08 4.38E-06 5.30E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7597E-01 -6.7347E-01 -6.7224E-01 1.4653E-01 1.7026E-01
1.8087E-01 2.9334E-01 2.9618E-01 3.3598E-01 3.5845E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.05E-06 3.77E-08 1.99E-08 1.08E-08 3.27E-07 1.38E-07 5.71E-08
2.48E-07
res: 7.71E-09 6.93E-06 5.67E-06
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7577E-01 -6.7412E-01 -6.7198E-01 1.5755E-01 1.6367E-01
1.7877E-01 2.9283E-01 2.9602E-01 3.3097E-01 3.6433E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 1.94E-06 4.21E-08 5.26E-09 1.81E-09 9.22E-07 1.26E-07 3.95E-09
1.08E-07
res: 1.11E-07 1.11E-07 2.81E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.01E-01 1.78E-01 2.06E-01
2.78E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7721E-01 -6.7262E-01 -6.7037E-01 1.0069E-01 1.7780E-01
2.0627E-01 2.7753E-01 2.9403E-01 3.1419E-01 3.9208E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 1.90E-06 3.88E-08 1.02E-08 3.25E-09 9.62E-07 7.35E-08 4.15E-08
2.94E-08
res: 8.83E-08 2.67E-07 3.58E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 9.28E-02 1.88E-01 2.06E-01
2.72E-01
ene: 2.94E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7632E-01 -6.7273E-01 -6.7081E-01 9.2827E-02 1.8752E-01
2.0648E-01 2.7206E-01 2.9361E-01 3.0897E-01 4.0843E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 1.86E-06 3.83E-08 6.95E-09 2.95E-09 1.02E-06 1.33E-07 1.11E-08
5.92E-08
res: 7.41E-08 9.28E-08 4.99E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.70E-02 1.89E-01 2.13E-01
2.67E-01
ene: 2.94E-01 3.01E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7629E-01 -6.7255E-01 -6.7077E-01 8.6992E-02 1.8948E-01
2.1332E-01 2.6665E-01 2.9440E-01 3.0059E-01 4.1485E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 1.82E-06 3.59E-08 1.02E-08 3.65E-09 1.05E-06 2.13E-08 6.68E-08
1.46E-08
res: 8.38E-08 6.53E-08 4.00E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7563E-01 -6.7264E-01 -6.7109E-01 8.2234E-02 1.9619E-01
2.1502E-01 2.6131E-01 2.9137E-01 2.9825E-01 4.3204E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 1.78E-06 3.37E-08 8.14E-09 5.12E-09 1.06E-06 7.95E-08 3.08E-08
4.14E-08
res: 5.78E-08 7.91E-08 7.61E-06
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.71E-01 7.66E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7519E-01 -6.7250E-01 -6.7139E-01 7.6554E-02 2.0162E-01
2.2288E-01 2.5292E-01 2.8505E-01 2.9567E-01 4.4437E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 1.72E-06 2.93E-08 8.45E-09 7.26E-09 1.13E-06 1.16E-08 5.82E-08
2.00E-08
res: 1.99E-08 1.00E-07 3.84E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 7.10E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7423E-01 -6.7247E-01 -6.7208E-01 7.0961E-02 2.1225E-01
2.3179E-01 2.4077E-01 2.7360E-01 2.9579E-01 4.7282E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.02E-06 3.05E-08 1.78E-08 1.77E-08 2.62E-07 3.02E-08 3.65E-08
1.17E-09
res: 1.14E-08 1.81E-06 1.78E-05
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7517E-01 -6.7339E-01 -6.7339E-01 1.5869E-01 1.7304E-01
1.7304E-01 2.9644E-01 2.9644E-01 3.1989E-01 3.7366E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.03E-06 2.39E-08 2.78E-08 1.48E-08 4.11E-08 1.44E-07 1.28E-07
3.38E-09
res: 1.92E-07 2.33E-06 3.38E-06
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7460E-01 -6.7460E-01 -6.7281E-01 1.6722E-01 1.6722E-01
1.7128E-01 2.9634E-01 2.9634E-01 3.1789E-01 3.8423E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 1.99E-06 4.45E-08 2.69E-09 1.72E-09 6.73E-07 9.08E-08 3.54E-09
1.88E-07
res: 1.22E-08 4.55E-08 1.86E-06
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.24E-01 1.62E-01 2.03E-01
2.78E-01
ene: 2.96E-01 3.28E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7791E-01 -6.7287E-01 -6.7037E-01 1.2380E-01 1.6180E-01
2.0329E-01 2.7755E-01 2.9600E-01 3.2776E-01 3.7313E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 1.98E-06 4.25E-08 1.05E-08 3.77E-09 6.28E-07 1.45E-07 4.14E-08
1.84E-07
res: 9.43E-08 4.31E-07 7.13E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7724E-01 -6.7341E-01 -6.7084E-01 1.2688E-01 1.6714E-01
1.9989E-01 2.7517E-01 2.9519E-01 3.3198E-01 3.6985E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 1.94E-06 4.39E-08 5.52E-09 2.94E-09 7.54E-07 1.20E-07 9.54E-09
1.72E-07
res: 4.23E-08 2.26E-07 3.83E-06
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7757E-01 -6.7304E-01 -6.7075E-01 1.2086E-01 1.6677E-01
2.0766E-01 2.6897E-01 2.9708E-01 3.2349E-01 3.7730E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 1.94E-06 4.02E-08 1.74E-08 4.00E-09 6.62E-07 3.29E-08 1.23E-07
8.35E-08
res: 1.11E-07 9.95E-07 7.22E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.35E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7660E-01 -6.7397E-01 -6.7105E-01 1.2651E-01 1.7521E-01
1.9384E-01 2.7779E-01 2.9128E-01 3.3546E-01 3.7053E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 1.89E-06 4.08E-08 1.32E-08 3.62E-09 7.46E-07 6.68E-08 1.09E-07
5.48E-08
res: 3.07E-07 9.09E-07 3.74E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7673E-01 -6.7360E-01 -6.7117E-01 1.1694E-01 1.7715E-01
2.0528E-01 2.6801E-01 2.9192E-01 3.2280E-01 3.8570E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 1.86E-06 4.11E-08 8.56E-09 4.56E-09 7.35E-07 1.36E-07 2.60E-08
1.29E-07
res: 1.69E-07 2.63E-07 5.10E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.95E-01 3.13E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7686E-01 -6.7320E-01 -6.7135E-01 1.1155E-01 1.7761E-01
2.1552E-01 2.5889E-01 2.9533E-01 3.1261E-01 3.9346E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 1.82E-06 3.86E-08 1.36E-08 4.78E-09 7.98E-07 2.36E-08 1.18E-07
5.79E-08
res: 1.55E-07 1.25E-07 1.13E-05
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7621E-01 -6.7359E-01 -6.7163E-01 1.0799E-01 1.8475E-01
2.1474E-01 2.5949E-01 2.8895E-01 3.1047E-01 4.0756E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 1.76E-06 3.72E-08 1.07E-08 7.57E-09 7.88E-07 7.80E-08 6.43E-08
1.10E-07
res: 2.53E-07 1.59E-07 2.26E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.91E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7592E-01 -6.7332E-01 -6.7212E-01 1.0293E-01 1.8833E-01
2.2576E-01 2.4979E-01 2.9072E-01 2.9913E-01 4.2077E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157738 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.045 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.028 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.096 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.016 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.906 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.542 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.040 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 1818
Total charge density [el/Bohr^3]
, Maximum= 6.3908E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.4029E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00707 0.01559 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01559 0.99878 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99770 0.00000 0.00000 0.00304 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99770 0.00000 0.00000 0.00304
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99770 0.00000 0.00000
0.00304 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00304 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00304 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00304 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04240 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04240 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08068 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04240 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6313E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.4029E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 5 -37.005096925368 1.139E-04 2.721E-04 1.489E-03 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0472108E-01 hartree

Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.85 -1.07 0.385
-0.165 -0.181E-02

****** TOTAL Dij in Ha (atom 1) *****
1.68385 -0.45832 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45832 0.12842 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02336 0.00000 0.00000 -0.05322 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02336 0.00000 0.00000 -0.05322
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02336 0.00000 0.00000
-0.05322 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05322 0.00000 0.00000 0.44382 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05322 0.00000 0.00000 0.44382
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05322 0.00000 0.00000
0.44382 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07491 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07491 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07486 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07491 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 6.53E-08 1.20E-09 3.69E-10 4.16E-10 8.21E-08 1.85E-09 5.31E-09
1.38E-09
res: 7.15E-09 9.06E-10 2.66E-06
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.28E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7128E-01 -6.7099E-01 -6.7099E-01 5.2807E-03 2.3878E-01
2.3878E-01 2.4268E-01 2.8238E-01 2.8238E-01 5.5302E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 6.47E-08 1.04E-08 2.82E-09 4.76E-10 1.01E-07 2.02E-09 5.64E-08
3.59E-09
res: 1.82E-08 3.82E-09 1.98E-05
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.95E-02 2.30E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7272E-01 -6.7144E-01 -6.7100E-01 1.9484E-02 2.3041E-01
2.3118E-01 2.5399E-01 2.7605E-01 2.8354E-01 5.3428E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 7.58E-08 2.74E-08 3.21E-09 5.34E-10 1.05E-07 9.76E-08 1.83E-09
7.37E-09
res: 2.63E-09 8.87E-09 8.35E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.61E-02 2.12E-01 2.19E-01
2.74E-01
ene: 2.76E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7497E-01 -6.7222E-01 -6.7100E-01 4.6114E-02 2.1229E-01
2.1863E-01 2.7446E-01 2.7644E-01 2.8614E-01 4.7483E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 8.45E-08 3.59E-08 3.19E-09 5.83E-10 1.01E-07 1.07E-07 1.84E-09
7.13E-09
res: 1.13E-08 1.53E-08 1.32E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7718E-01 -6.7300E-01 -6.7100E-01 8.1051E-02 1.8908E-01
2.0833E-01 2.8010E-01 2.9032E-01 3.0115E-01 4.1386E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 8.80E-08 3.97E-08 1.30E-09 5.19E-10 1.09E-07 9.11E-08 1.84E-09
1.31E-08
res: 2.65E-09 2.11E-08 9.26E-08
ene: -1.35E+00 -6.79E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7853E-01 -6.7349E-01 -6.7100E-01 1.1474E-01 1.6732E-01
2.0251E-01 2.8085E-01 2.9409E-01 3.2361E-01 3.7777E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 6.34E-08 3.22E-09 1.81E-09 6.25E-10 9.71E-08 2.10E-09 1.27E-08
1.79E-09
res: 3.34E-08 1.72E-09 4.25E-06
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7191E-01 -6.7124E-01 -6.7110E-01 1.2458E-02 2.3566E-01
2.3630E-01 2.4700E-01 2.7433E-01 2.8574E-01 5.4490E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 5.98E-08 8.05E-09 7.19E-09 2.24E-09 1.07E-07 3.59E-09 5.42E-08
5.29E-09
res: 7.60E-09 1.48E-08 1.82E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7345E-01 -6.7127E-01 -6.7127E-01 2.6387E-02 2.2553E-01
2.2553E-01 2.6135E-01 2.8023E-01 2.8023E-01 5.3123E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 6.99E-08 2.07E-08 3.89E-09 4.40E-09 1.06E-07 1.38E-08 3.71E-08
1.87E-08
res: 4.06E-09 7.26E-09 7.57E-05
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7446E-01 -6.7179E-01 -6.7126E-01 3.9771E-02 2.1722E-01
2.1983E-01 2.7119E-01 2.7405E-01 2.8692E-01 5.0455E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 7.60E-08 2.78E-08 6.00E-09 1.69E-09 1.04E-07 6.89E-08 4.07E-09
3.82E-09
res: 2.48E-08 6.61E-09 2.05E-06
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.08E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7540E-01 -6.7207E-01 -6.7130E-01 5.2601E-02 2.0845E-01
2.1290E-01 2.7911E-01 2.8286E-01 2.8610E-01 4.7451E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 8.33E-08 3.34E-08 5.50E-09 1.83E-09 1.01E-07 5.04E-08 1.41E-08
3.36E-09
res: 6.80E-09 3.35E-08 4.18E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 7.07E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7634E-01 -6.7269E-01 -6.7137E-01 7.0714E-02 1.9798E-01
2.0837E-01 2.7639E-01 2.9114E-01 2.9521E-01 4.3878E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 8.70E-08 3.64E-08 5.05E-09 2.11E-09 9.99E-08 7.53E-08 4.54E-09
4.90E-09
res: 7.41E-09 3.76E-08 1.47E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.72E-02 1.88E-01 2.03E-01
2.82E-01
ene: 2.91E-01 3.09E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7715E-01 -6.7304E-01 -6.7134E-01 8.7211E-02 1.8770E-01
2.0293E-01 2.8240E-01 2.9108E-01 3.0855E-01 4.0947E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 8.94E-08 3.80E-08 5.71E-09 2.04E-09 9.83E-08 7.87E-08 7.68E-09
1.11E-08
res: 5.01E-09 4.30E-08 2.02E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7774E-01 -6.7356E-01 -6.7141E-01 1.0665E-01 1.7719E-01
2.0031E-01 2.8041E-01 2.9359E-01 3.2087E-01 3.8542E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 9.13E-08 3.88E-08 4.27E-09 2.32E-09 1.03E-07 9.28E-08 4.79E-09
1.31E-08
res: 1.62E-09 3.79E-08 1.94E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.83E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7818E-01 -6.7369E-01 -6.7136E-01 1.2112E-01 1.6726E-01
1.9755E-01 2.8337E-01 2.9452E-01 3.3014E-01 3.7054E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 9.13E-08 3.90E-08 4.77E-09 2.22E-09 8.98E-08 8.32E-08 6.12E-09
1.69E-08
res: 2.84E-09 1.64E-08 1.70E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7826E-01 -6.7390E-01 -6.7142E-01 1.3038E-01 1.6164E-01
1.9738E-01 2.8067E-01 2.9526E-01 3.3415E-01 3.6497E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 7.01E-08 2.03E-08 3.41E-09 8.11E-10 1.06E-07 7.61E-08 5.78E-09
6.19E-09
res: 5.38E-09 5.94E-09 2.51E-05
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.31E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7379E-01 -6.7188E-01 -6.7114E-01 3.3127E-02 2.2323E-01
2.2552E-01 2.6289E-01 2.6912E-01 2.8835E-01 5.0780E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 6.48E-08 1.13E-08 3.79E-09 1.94E-09 1.01E-07 2.34E-08 1.27E-08
3.52E-09
res: 2.98E-08 5.23E-09 6.45E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.64E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.37E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7285E-01 -6.7173E-01 -6.7148E-01 2.6413E-02 2.3204E-01
2.3256E-01 2.5357E-01 2.6061E-01 2.9105E-01 5.3675E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 9.28E-08 3.87E-08 3.87E-09 3.85E-09 1.01E-07 7.35E-09 7.50E-09
3.56E-09
res: 3.53E-09 5.89E-08 6.41E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7606E-01 -6.7189E-01 -6.7189E-01 6.5075E-02 2.0367E-01
2.0367E-01 2.8500E-01 2.8500E-01 2.9469E-01 4.6570E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 9.02E-08 3.71E-08 6.82E-09 3.46E-09 9.91E-08 1.26E-08 2.30E-08
2.48E-09
res: 4.08E-09 5.42E-08 2.93E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.25E-02 1.93E-01 2.00E-01
2.82E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7672E-01 -6.7271E-01 -6.7176E-01 8.2548E-02 1.9338E-01
1.9995E-01 2.8245E-01 2.9100E-01 3.0755E-01 4.2579E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 9.04E-08 3.73E-08 1.04E-08 2.29E-09 9.90E-08 1.96E-08 3.50E-08
2.02E-09
res: 8.91E-09 4.67E-08 2.06E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7719E-01 -6.7368E-01 -6.7172E-01 1.0359E-01 1.8359E-01
1.9728E-01 2.7934E-01 2.9319E-01 3.2069E-01 3.9290E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 9.34E-08 3.81E-08 7.61E-09 4.93E-09 9.79E-08 3.30E-08 9.07E-09
3.01E-09
res: 2.86E-09 6.31E-08 1.50E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.88E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7712E-01 -6.7304E-01 -6.7198E-01 9.8797E-02 1.8597E-01
1.9423E-01 2.8681E-01 2.9179E-01 3.2082E-01 3.9810E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 9.40E-08 3.77E-08 1.03E-08 4.25E-09 9.74E-08 4.40E-08 1.67E-08
5.99E-09
res: 4.71E-09 6.89E-08 1.69E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.91E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7739E-01 -6.7380E-01 -6.7193E-01 1.1776E-01 1.7686E-01
1.9149E-01 2.8582E-01 2.9390E-01 3.3309E-01 3.7195E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 9.30E-08 3.71E-08 1.40E-08 3.12E-09 9.47E-08 6.42E-08 2.71E-08
9.71E-09
res: 1.13E-08 9.35E-08 1.58E-07
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.93E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7739E-01 -6.7471E-01 -6.7185E-01 1.3741E-01 1.6821E-01
1.8829E-01 2.8326E-01 2.9339E-01 3.4478E-01 3.5525E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 9.60E-08 3.72E-08 9.51E-09 5.59E-09 9.10E-08 7.73E-08 1.01E-08
1.17E-08
res: 7.72E-10 5.92E-08 2.58E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.89E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7754E-01 -6.7399E-01 -6.7204E-01 1.3264E-01 1.6787E-01
1.8948E-01 2.8784E-01 2.9514E-01 3.4222E-01 3.5582E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 9.57E-08 3.69E-08 1.12E-08 4.74E-09 6.85E-08 1.03E-07 1.29E-08
1.51E-08
res: 2.08E-09 6.59E-08 1.90E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.88E-01
2.86E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7752E-01 -6.7436E-01 -6.7197E-01 1.4262E-01 1.6197E-01
1.8842E-01 2.8641E-01 2.9523E-01 3.4683E-01 3.4984E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 8.09E-08 3.23E-08 3.64E-09 8.79E-10 1.04E-07 9.14E-08 3.39E-09
6.62E-09
res: 1.18E-08 7.28E-09 2.36E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 6.45E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7611E-01 -6.7271E-01 -6.7113E-01 6.4492E-02 2.0091E-01
2.1420E-01 2.7275E-01 2.8717E-01 2.9112E-01 4.4229E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 8.01E-08 2.97E-08 4.96E-09 2.16E-09 1.04E-07 8.55E-09 3.85E-08
2.40E-09
res: 2.73E-08 3.69E-09 4.32E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 5.88E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7550E-01 -6.7252E-01 -6.7146E-01 5.8797E-02 2.0705E-01
2.1614E-01 2.6672E-01 2.8222E-01 2.9289E-01 4.6440E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 7.77E-08 2.78E-08 3.99E-09 1.84E-09 1.05E-07 5.39E-08 1.12E-08
5.25E-09
res: 9.89E-09 4.02E-09 3.59E-07
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.72E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7493E-01 -6.7250E-01 -6.7154E-01 5.2563E-02 2.1330E-01
2.2263E-01 2.5957E-01 2.7328E-01 2.9384E-01 4.7404E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 7.74E-08 2.46E-08 3.87E-09 3.28E-09 1.04E-07 6.07E-09 2.49E-08
2.78E-09
res: 5.31E-09 2.96E-09 2.19E-05
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.63E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.62E-01 2.95E-01 5.02E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7394E-01 -6.7241E-01 -6.7209E-01 4.6331E-02 2.2525E-01
2.3077E-01 2.4653E-01 2.6244E-01 2.9547E-01 5.0249E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 9.60E-08 3.85E-08 8.72E-09 8.72E-09 1.01E-07 1.65E-08 1.65E-08
1.16E-09
res: 1.19E-09 5.72E-08 1.47E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7711E-01 -6.7289E-01 -6.7289E-01 1.1436E-01 1.8472E-01
1.8472E-01 2.9181E-01 2.9181E-01 3.3453E-01 3.7573E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 9.64E-08 3.68E-08 1.32E-08 7.45E-09 1.02E-07 2.62E-08 2.56E-08
1.50E-09
res: 3.76E-09 7.42E-08 1.27E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.94E-01 3.47E-01 3.52E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7702E-01 -6.7397E-01 -6.7260E-01 1.3191E-01 1.7615E-01
1.8310E-01 2.9109E-01 2.9445E-01 3.4693E-01 3.5242E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 9.55E-08 3.50E-08 1.82E-08 5.44E-09 1.05E-07 3.64E-08 5.04E-08
7.20E-09
res: 7.58E-09 1.49E-07 8.33E-06
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7674E-01 -6.7512E-01 -6.7226E-01 1.4959E-01 1.6939E-01
1.7806E-01 2.9020E-01 2.9363E-01 3.3903E-01 3.5899E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 9.31E-08 3.28E-08 2.43E-08 3.64E-09 4.69E-08 1.23E-07 5.18E-08
5.07E-09
res: 1.69E-08 1.47E-07 5.90E-08
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7622E-01 -6.7622E-01 -6.7199E-01 1.6465E-01 1.6465E-01
1.6955E-01 2.9006E-01 2.9006E-01 3.3824E-01 3.7348E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 9.78E-08 3.50E-08 1.41E-08 9.93E-09 9.96E-08 5.21E-08 1.89E-08
5.63E-09
res: 4.68E-10 1.34E-07 2.42E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.46E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7672E-01 -6.7423E-01 -6.7300E-01 1.4642E-01 1.7010E-01
1.8065E-01 2.9284E-01 2.9568E-01 3.3583E-01 3.5795E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 9.77E-08 3.39E-08 1.71E-08 8.29E-09 4.69E-08 1.18E-07 2.35E-08
8.31E-09
res: 1.15E-09 1.22E-07 2.47E-06
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7652E-01 -6.7487E-01 -6.7274E-01 1.5739E-01 1.6355E-01
1.7857E-01 2.9234E-01 2.9551E-01 3.3080E-01 3.6381E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 8.62E-08 3.82E-08 2.85E-09 8.83E-10 1.04E-07 1.04E-07 2.59E-09
1.56E-08
res: 5.39E-09 2.22E-08 1.14E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7795E-01 -6.7338E-01 -6.7113E-01 1.0061E-01 1.7765E-01
2.0596E-01 2.7709E-01 2.9354E-01 3.1366E-01 3.9166E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 8.61E-08 3.62E-08 7.56E-09 1.57E-09 9.94E-08 4.42E-08 2.36E-08
6.66E-09
res: 1.01E-08 3.63E-08 2.69E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.08E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7707E-01 -6.7349E-01 -6.7157E-01 9.2751E-02 1.8731E-01
2.0619E-01 2.7164E-01 2.9313E-01 3.0849E-01 4.0813E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 8.31E-08 3.56E-08 4.57E-09 1.75E-09 1.01E-07 8.33E-08 6.17E-09
1.64E-08
res: 7.78E-09 1.74E-08 1.36E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.69E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7703E-01 -6.7330E-01 -6.7153E-01 8.6916E-02 1.8927E-01
2.1301E-01 2.6625E-01 2.9392E-01 3.0010E-01 4.1450E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 8.30E-08 3.38E-08 7.71E-09 1.83E-09 9.98E-08 1.21E-08 4.72E-08
3.02E-09
res: 2.41E-08 1.54E-08 2.68E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7638E-01 -6.7340E-01 -6.7185E-01 8.2162E-02 1.9594E-01
2.1472E-01 2.6091E-01 2.9090E-01 2.9777E-01 4.3180E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 8.02E-08 3.20E-08 5.83E-09 3.12E-09 9.96E-08 4.50E-08 1.68E-08
1.71E-08
res: 1.47E-08 8.42E-09 2.37E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7594E-01 -6.7326E-01 -6.7215E-01 7.6483E-02 2.0136E-01
2.2256E-01 2.5255E-01 2.8459E-01 2.9519E-01 4.4411E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 7.91E-08 2.85E-08 6.12E-09 4.89E-09 9.93E-08 4.73E-09 3.52E-08
6.43E-09
res: 6.83E-09 1.12E-08 6.07E-07
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.09E-02 2.12E-01 2.31E-01
2.40E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7498E-01 -6.7323E-01 -6.7284E-01 7.0892E-02 2.1197E-01
2.3147E-01 2.4043E-01 2.7315E-01 2.9531E-01 4.7265E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 1.05E-07 3.25E-08 1.50E-08 1.50E-08 1.22E-07 3.00E-08 3.01E-08
3.77E-10
res: 5.64E-10 1.25E-07 8.55E-06
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7592E-01 -6.7414E-01 -6.7414E-01 1.5856E-01 1.7286E-01
1.7286E-01 2.9593E-01 2.9593E-01 3.1979E-01 3.7315E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 1.05E-07 3.02E-08 2.08E-08 1.23E-08 4.13E-08 1.27E-07 3.07E-08
6.70E-10
res: 7.51E-10 9.72E-08 2.62E-06
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.74E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7536E-01 -6.7536E-01 -6.7356E-01 1.6707E-01 1.6707E-01
1.7109E-01 2.9584E-01 2.9584E-01 3.1778E-01 3.8375E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 8.80E-08 4.01E-08 1.07E-09 8.99E-10 1.09E-07 6.64E-08 2.32E-09
1.79E-08
res: 4.23E-09 1.72E-09 9.15E-08
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7865E-01 -6.7363E-01 -6.7113E-01 1.2366E-01 1.6175E-01
2.0298E-01 2.7712E-01 2.9551E-01 3.2717E-01 3.7266E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 8.91E-08 3.87E-08 7.46E-09 2.04E-09 1.03E-07 8.68E-08 1.21E-08
1.70E-08
res: 1.07E-08 4.40E-08 1.42E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.31E-01 3.69E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7799E-01 -6.7416E-01 -6.7160E-01 1.2676E-01 1.6702E-01
1.9962E-01 2.7474E-01 2.9471E-01 3.3143E-01 3.6946E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 8.59E-08 3.96E-08 2.91E-09 1.98E-09 1.07E-07 9.76E-08 4.45E-09
2.21E-08
res: 1.25E-08 2.29E-08 9.62E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7832E-01 -6.7380E-01 -6.7151E-01 1.2074E-01 1.6666E-01
2.0735E-01 2.6857E-01 2.9662E-01 3.2292E-01 3.7685E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 8.91E-08 3.75E-08 1.44E-08 2.06E-09 1.03E-07 2.72E-08 5.42E-08
7.13E-09
res: 1.57E-08 3.87E-08 1.53E-07
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7735E-01 -6.7473E-01 -6.7181E-01 1.2641E-01 1.7502E-01
1.9361E-01 2.7734E-01 2.9081E-01 3.3495E-01 3.7026E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 8.56E-08 3.78E-08 1.04E-08 2.26E-09 1.01E-07 4.79E-08 3.38E-08
1.25E-08
res: 1.67E-08 3.75E-08 6.34E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.91E-01 3.22E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7748E-01 -6.7436E-01 -6.7193E-01 1.1685E-01 1.7696E-01
2.0501E-01 2.6761E-01 2.9147E-01 3.2229E-01 3.8537E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 8.22E-08 3.80E-08 5.81E-09 3.57E-09 9.97E-08 8.19E-08 1.03E-08
2.81E-08
res: 1.79E-08 2.58E-08 1.38E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.11E-01 1.77E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7761E-01 -6.7396E-01 -6.7211E-01 1.1146E-01 1.7743E-01
2.1521E-01 2.5852E-01 2.9488E-01 3.1209E-01 3.9307E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 8.18E-08 3.65E-08 1.09E-08 3.45E-09 9.93E-08 1.51E-08 6.49E-08
7.07E-09
res: 2.30E-08 2.89E-08 3.83E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.14E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7696E-01 -6.7434E-01 -6.7239E-01 1.0791E-01 1.8453E-01
2.1446E-01 2.5911E-01 2.8850E-01 3.0999E-01 4.0728E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 7.76E-08 3.53E-08 8.18E-09 5.98E-09 9.57E-08 4.17E-08 2.71E-08
3.47E-08
res: 2.13E-08 2.08E-08 3.01E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.25E-01
2.49E-01
ene: 2.90E-01 2.99E-01 4.20E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7667E-01 -6.7408E-01 -6.7288E-01 1.0285E-01 1.8810E-01
2.2546E-01 2.4944E-01 2.9028E-01 2.9865E-01 4.2045E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157576 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.040 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.903 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.532 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.034 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 2192
Total charge density [el/Bohr^3]
, Maximum= 6.3948E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3884E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00487 0.01013 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01013 1.00724 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99793 0.00000 0.00000 0.00305 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99793 0.00000 0.00000 0.00305
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99793 0.00000 0.00000
0.00305 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00305 0.00000 0.00000 0.00483 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00305 0.00000 0.00000 0.00483
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00305 0.00000 0.00000
0.00483 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04260 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04260 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08115 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04260 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6358E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3884E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 6 -37.005099419779 -2.494E-06 1.918E-04 8.807E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0480371E-01 hartree

Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.31 -0.459 0.177
-0.518E-01 0.265E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68374 -0.45828 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45828 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02331 0.00000 0.00000 -0.05330 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02331 0.00000 0.00000 -0.05330
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02331 0.00000 0.00000
-0.05330 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05330 0.00000 0.00000 0.44392 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000 0.44392
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000
0.44392 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07486 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07486 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07481 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07486 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.71E-09 1.13E-10 4.92E-11 3.64E-11 3.68E-09 8.85E-11 2.48E-10
3.83E-11
res: 5.77E-10 4.55E-11 1.08E-05
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.29E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7109E-01 -6.7080E-01 -6.7080E-01 5.2932E-03 2.3889E-01
2.3889E-01 2.4279E-01 2.8249E-01 2.8249E-01 5.5300E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.72E-09 1.27E-09 3.59E-10 4.70E-11 3.14E-09 6.96E-11 3.45E-09
2.03E-10
res: 1.85E-09 3.28E-10 6.08E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7252E-01 -6.7124E-01 -6.7080E-01 1.9498E-02 2.3052E-01
2.3127E-01 2.5410E-01 2.7616E-01 2.8365E-01 5.3428E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.03E-09 3.28E-09 3.44E-10 5.81E-11 4.41E-09 6.02E-09 5.04E-11
4.78E-10
res: 2.91E-10 7.41E-10 6.14E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.61E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7477E-01 -6.7202E-01 -6.7080E-01 4.6130E-02 2.1237E-01
2.1873E-01 2.7458E-01 2.7656E-01 2.8625E-01 4.7490E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 2.27E-09 3.95E-09 3.34E-10 6.27E-11 5.39E-09 7.07E-09 5.25E-11
2.54E-10
res: 7.19E-10 8.78E-10 1.72E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7698E-01 -6.7281E-01 -6.7080E-01 8.1071E-02 1.8914E-01
2.0842E-01 2.8022E-01 2.9044E-01 3.0128E-01 4.1395E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.39E-09 4.23E-09 1.41E-10 5.07E-11 5.80E-09 7.94E-09 5.29E-11
4.05E-10
res: 3.88E-11 4.88E-10 4.06E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7833E-01 -6.7329E-01 -6.7080E-01 1.1477E-01 1.6735E-01
2.0259E-01 2.8097E-01 2.9422E-01 3.2375E-01 3.7788E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.66E-09 3.08E-10 2.17E-10 6.00E-11 3.02E-09 8.76E-11 7.59E-10
7.71E-11
res: 2.94E-09 1.15E-10 2.96E-06
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7171E-01 -6.7105E-01 -6.7090E-01 1.2471E-02 2.3576E-01
2.3640E-01 2.4711E-01 2.7444E-01 2.8586E-01 5.4491E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.57E-09 7.82E-10 1.25E-10 1.23E-09 3.86E-09 2.45E-10 3.41E-09
3.44E-10
res: 2.69E-10 1.95E-09 4.02E-08
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7325E-01 -6.7107E-01 -6.7107E-01 2.6401E-02 2.2563E-01
2.2563E-01 2.6147E-01 2.8034E-01 2.8034E-01 5.3127E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.96E-09 2.54E-09 3.64E-10 6.53E-10 4.19E-09 8.96E-10 2.28E-09
9.14E-10
res: 3.56E-10 8.08E-10 1.78E-05
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7426E-01 -6.7160E-01 -6.7106E-01 3.9786E-02 2.1731E-01
2.1992E-01 2.7130E-01 2.7416E-01 2.8703E-01 5.0442E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.02E-09 3.25E-09 7.48E-10 1.78E-10 4.38E-09 4.87E-09 3.06E-10
5.00E-10
res: 1.10E-09 4.88E-10 4.44E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7521E-01 -6.7188E-01 -6.7111E-01 5.2618E-02 2.0853E-01
2.1298E-01 2.7923E-01 2.8298E-01 2.8622E-01 4.7458E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.24E-09 3.81E-09 5.84E-10 2.00E-10 4.40E-09 3.89E-09 9.27E-10
2.16E-10
res: 3.45E-10 1.43E-09 1.88E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.07E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7614E-01 -6.7250E-01 -6.7117E-01 7.0732E-02 1.9805E-01
2.0845E-01 2.7650E-01 2.9126E-01 2.9533E-01 4.3885E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.34E-09 4.02E-09 5.26E-10 2.24E-10 4.88E-09 5.27E-09 3.64E-10
1.72E-10
res: 3.91E-10 1.53E-09 7.75E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.72E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7696E-01 -6.7285E-01 -6.7114E-01 8.7232E-02 1.8776E-01
2.0301E-01 2.8252E-01 2.9120E-01 3.0867E-01 4.0956E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 2.41E-09 4.09E-09 5.85E-10 2.13E-10 5.22E-09 6.05E-09 5.84E-10
3.92E-10
res: 1.66E-10 1.45E-09 1.25E-08
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7755E-01 -6.7336E-01 -6.7121E-01 1.0668E-01 1.7724E-01
2.0040E-01 2.8053E-01 2.9372E-01 3.2100E-01 3.8551E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.47E-09 4.18E-09 4.41E-10 2.44E-10 4.93E-09 7.70E-09 3.99E-10
4.06E-10
res: 3.48E-11 1.14E-09 4.54E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.83E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7798E-01 -6.7349E-01 -6.7116E-01 1.2115E-01 1.6729E-01
1.9763E-01 2.8349E-01 2.9465E-01 3.3028E-01 3.7064E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.46E-09 4.18E-09 4.91E-10 2.32E-10 4.37E-09 8.16E-09 4.93E-10
5.17E-10
res: 1.46E-10 1.58E-09 5.74E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7807E-01 -6.7371E-01 -6.7122E-01 1.3041E-01 1.6166E-01
1.9746E-01 2.8078E-01 2.9538E-01 3.3429E-01 3.6507E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.96E-09 2.56E-09 3.76E-10 8.55E-11 4.05E-09 4.76E-09 3.01E-10
3.49E-10
res: 6.86E-10 5.20E-10 9.60E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.31E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7360E-01 -6.7168E-01 -6.7094E-01 3.3142E-02 2.2332E-01
2.2562E-01 2.6300E-01 2.6923E-01 2.8847E-01 5.0780E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.72E-09 1.29E-09 4.09E-10 1.94E-10 3.30E-09 1.60E-09 6.49E-10
1.49E-10
res: 3.08E-09 3.39E-10 6.52E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.64E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7265E-01 -6.7153E-01 -6.7129E-01 2.6428E-02 2.3214E-01
2.3266E-01 2.5369E-01 2.6070E-01 2.9117E-01 5.3644E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.51E-09 4.70E-09 3.99E-10 3.99E-10 4.31E-09 7.47E-10 7.50E-10
2.03E-10
res: 2.03E-10 2.30E-09 2.20E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7587E-01 -6.7169E-01 -6.7169E-01 6.5093E-02 2.0374E-01
2.0374E-01 2.8512E-01 2.8512E-01 2.9481E-01 4.6575E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.43E-09 4.22E-09 6.99E-10 3.77E-10 4.88E-09 1.37E-09 1.70E-09
1.63E-10
res: 1.72E-10 2.22E-09 6.78E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7653E-01 -6.7251E-01 -6.7156E-01 8.2568E-02 1.9345E-01
2.0003E-01 2.8256E-01 2.9113E-01 3.0768E-01 4.2585E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.44E-09 4.12E-09 1.06E-09 2.38E-10 5.47E-09 1.97E-09 2.48E-09
1.87E-10
res: 2.91E-10 2.27E-09 5.19E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7700E-01 -6.7349E-01 -6.7152E-01 1.0361E-01 1.8365E-01
1.9736E-01 2.7945E-01 2.9331E-01 3.2082E-01 3.9296E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.50E-09 4.24E-09 7.85E-10 5.15E-10 5.64E-09 2.83E-09 9.02E-10
1.27E-10
res: 1.29E-10 2.45E-09 1.58E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.88E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7693E-01 -6.7284E-01 -6.7179E-01 9.8819E-02 1.8603E-01
1.9430E-01 2.8694E-01 2.9192E-01 3.2095E-01 3.9816E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.52E-09 4.11E-09 1.05E-09 4.45E-10 5.89E-09 4.12E-09 1.44E-09
2.57E-10
res: 1.72E-10 3.18E-09 2.15E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7719E-01 -6.7361E-01 -6.7173E-01 1.1778E-01 1.7691E-01
1.9156E-01 2.8594E-01 2.9403E-01 3.3322E-01 3.7201E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.50E-09 4.02E-09 1.44E-09 3.29E-10 5.83E-09 5.84E-09 2.18E-09
4.74E-10
res: 6.23E-10 5.09E-09 7.45E-09
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7720E-01 -6.7451E-01 -6.7165E-01 1.3744E-01 1.6826E-01
1.8836E-01 2.8337E-01 2.9352E-01 3.4491E-01 3.5533E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 2.57E-09 4.09E-09 9.80E-10 5.86E-10 5.42E-09 6.63E-09 9.81E-10
3.93E-10
res: 3.10E-11 3.66E-09 4.97E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7734E-01 -6.7380E-01 -6.7185E-01 1.3267E-01 1.6791E-01
1.8956E-01 2.8796E-01 2.9527E-01 3.4235E-01 3.5589E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 2.56E-09 4.04E-09 1.15E-09 4.98E-10 4.01E-09 9.18E-09 1.18E-09
5.43E-10
res: 1.89E-10 7.13E-09 5.92E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.88E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7733E-01 -6.7417E-01 -6.7178E-01 1.4266E-01 1.6200E-01
1.8849E-01 2.8653E-01 2.9536E-01 3.4696E-01 3.4992E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.17E-09 3.70E-09 3.75E-10 9.23E-11 4.15E-09 5.90E-09 1.59E-10
3.36E-10
res: 6.53E-10 4.02E-10 2.89E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 6.45E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7591E-01 -6.7251E-01 -6.7094E-01 6.4510E-02 2.0097E-01
2.1429E-01 2.7286E-01 2.8729E-01 2.9124E-01 4.4237E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.16E-09 3.52E-09 4.97E-10 2.67E-10 4.02E-09 9.55E-10 2.21E-09
2.52E-10
res: 1.17E-09 2.42E-10 4.71E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.88E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7531E-01 -6.7233E-01 -6.7126E-01 5.8814E-02 2.0713E-01
2.1622E-01 2.6682E-01 2.8234E-01 2.9301E-01 4.6445E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.09E-09 3.36E-09 4.06E-10 1.91E-10 3.84E-09 3.71E-09 6.33E-10
3.63E-10
res: 4.70E-10 2.11E-10 1.54E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7474E-01 -6.7231E-01 -6.7134E-01 5.2579E-02 2.1337E-01
2.2272E-01 2.5967E-01 2.7340E-01 2.9396E-01 4.7410E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.08E-09 3.19E-09 3.78E-10 3.40E-10 4.29E-09 6.02E-10 1.37E-09
3.01E-10
res: 2.16E-10 1.62E-10 8.87E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.63E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.02E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7374E-01 -6.7221E-01 -6.7189E-01 4.6347E-02 2.2534E-01
2.3087E-01 2.4662E-01 2.6255E-01 2.9560E-01 5.0246E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.59E-09 4.33E-09 9.05E-10 9.05E-10 6.35E-09 1.69E-09 1.69E-09
7.48E-11
res: 7.51E-11 3.67E-09 5.34E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7691E-01 -6.7269E-01 -6.7269E-01 1.1438E-01 1.8478E-01
1.8478E-01 2.9193E-01 2.9193E-01 3.3466E-01 3.7578E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.57E-09 4.13E-09 1.37E-09 7.76E-10 6.82E-09 2.50E-09 2.28E-09
1.19E-10
res: 1.42E-10 9.28E-09 2.05E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.52E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7682E-01 -6.7377E-01 -6.7240E-01 1.3194E-01 1.7620E-01
1.8317E-01 2.9121E-01 2.9458E-01 3.4705E-01 3.5247E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.55E-09 3.87E-09 1.88E-09 5.71E-10 6.75E-09 3.44E-09 4.42E-09
8.11E-10
res: 5.22E-10 1.95E-08 1.32E-06
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7654E-01 -6.7492E-01 -6.7207E-01 1.4963E-01 1.6944E-01
1.7812E-01 2.9032E-01 2.9376E-01 3.3909E-01 3.5910E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.50E-09 2.43E-09 3.75E-09 3.91E-10 4.81E-09 9.23E-09 2.83E-09
2.47E-10
res: 1.01E-09 9.18E-09 4.45E-09
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7603E-01 -6.7603E-01 -6.7180E-01 1.6469E-01 1.6469E-01
1.6961E-01 2.9019E-01 2.9019E-01 3.3830E-01 3.7360E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.59E-09 3.94E-09 1.46E-09 1.03E-09 7.17E-09 5.90E-09 1.87E-09
2.45E-10
res: 3.44E-11 4.26E-09 1.49E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.46E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7652E-01 -6.7403E-01 -6.7281E-01 1.4646E-01 1.7014E-01
1.8071E-01 2.9297E-01 2.9581E-01 3.3588E-01 3.5807E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.59E-09 3.84E-09 1.77E-09 8.68E-10 4.06E-09 9.06E-09 2.14E-09
4.51E-10
res: 1.19E-10 5.18E-09 3.73E-07
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7633E-01 -6.7468E-01 -6.7254E-01 1.5744E-01 1.6359E-01
1.7863E-01 2.9247E-01 2.9564E-01 3.3086E-01 3.6393E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.33E-09 4.09E-09 3.00E-10 8.87E-11 5.69E-09 7.38E-09 1.19E-10
5.31E-10
res: 2.00E-10 9.06E-10 7.33E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7776E-01 -6.7318E-01 -6.7093E-01 1.0063E-01 1.7769E-01
2.0605E-01 2.7720E-01 2.9366E-01 3.1379E-01 3.9176E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.33E-09 4.01E-09 7.68E-10 1.58E-10 5.00E-09 3.76E-09 1.56E-09
3.64E-10
res: 3.81E-10 1.48E-09 5.44E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7688E-01 -6.7329E-01 -6.7138E-01 9.2772E-02 1.8737E-01
2.0627E-01 2.7174E-01 2.9325E-01 3.0861E-01 4.0820E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.24E-09 3.93E-09 4.67E-10 1.69E-10 4.71E-09 5.63E-09 3.78E-10
8.17E-10
res: 2.80E-10 7.30E-10 9.11E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.69E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7684E-01 -6.7311E-01 -6.7133E-01 8.6937E-02 1.8933E-01
2.1310E-01 2.6635E-01 2.9404E-01 3.0023E-01 4.1459E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 2.25E-09 3.85E-09 7.72E-10 1.77E-10 4.64E-09 1.29E-09 2.69E-09
2.92E-10
res: 9.18E-10 6.85E-10 1.62E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7619E-01 -6.7320E-01 -6.7166E-01 8.2181E-02 1.9601E-01
2.1481E-01 2.6101E-01 2.9102E-01 2.9789E-01 4.3186E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.16E-09 3.70E-09 5.82E-10 2.98E-10 4.42E-09 3.29E-09 1.02E-09
9.54E-10
res: 5.65E-10 3.13E-10 5.37E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7575E-01 -6.7306E-01 -6.7195E-01 7.6502E-02 2.0143E-01
2.2265E-01 2.5265E-01 2.8472E-01 2.9531E-01 4.4417E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.13E-09 3.46E-09 6.01E-10 4.75E-10 4.32E-09 4.62E-10 1.97E-09
5.63E-10
res: 2.41E-10 4.20E-10 1.25E-07
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.09E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7479E-01 -6.7303E-01 -6.7265E-01 7.0909E-02 2.1203E-01
2.3156E-01 2.4052E-01 2.7327E-01 2.9543E-01 4.7268E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.61E-09 3.76E-09 1.56E-09 1.56E-09 8.86E-09 2.81E-09 2.80E-09
4.99E-11
res: 8.46E-11 2.00E-08 9.21E-07
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7573E-01 -6.7395E-01 -6.7395E-01 1.5860E-01 1.7291E-01
1.7291E-01 2.9606E-01 2.9606E-01 3.1983E-01 3.7325E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.60E-09 2.16E-09 3.49E-09 1.28E-09 4.09E-09 9.74E-09 2.48E-09
7.06E-11
res: 2.90E-10 8.19E-09 1.01E-07
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7516E-01 -6.7516E-01 -6.7337E-01 1.6712E-01 1.6712E-01
1.7115E-01 2.9596E-01 2.9596E-01 3.1782E-01 3.8386E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.38E-09 4.26E-09 1.11E-10 8.91E-11 5.19E-09 7.60E-09 1.07E-10
4.93E-10
res: 2.45E-10 2.42E-10 4.01E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7846E-01 -6.7344E-01 -6.7093E-01 1.2369E-01 1.6177E-01
2.0307E-01 2.7723E-01 2.9563E-01 3.2732E-01 3.7277E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 2.41E-09 4.12E-09 7.61E-10 2.11E-10 5.09E-09 7.07E-09 8.89E-10
6.57E-10
res: 5.36E-10 1.44E-09 1.29E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7780E-01 -6.7397E-01 -6.7141E-01 1.2680E-01 1.6705E-01
1.9969E-01 2.7485E-01 2.9484E-01 3.3157E-01 3.6956E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.33E-09 4.17E-09 2.99E-10 1.97E-10 5.68E-09 7.49E-09 2.95E-10
9.24E-10
res: 6.66E-10 4.53E-10 4.73E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7813E-01 -6.7360E-01 -6.7131E-01 1.2078E-01 1.6669E-01
2.0744E-01 2.6867E-01 2.9674E-01 3.2306E-01 3.7696E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.41E-09 4.08E-09 1.47E-09 2.12E-10 6.62E-09 2.54E-09 3.86E-09
4.27E-10
res: 7.63E-10 3.56E-09 6.96E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7716E-01 -6.7453E-01 -6.7162E-01 1.2644E-01 1.7507E-01
1.9368E-01 2.7746E-01 2.9093E-01 3.3508E-01 3.7033E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.31E-09 4.10E-09 1.06E-09 2.22E-10 5.59E-09 4.35E-09 2.26E-09
6.61E-10
res: 7.36E-10 1.74E-09 4.27E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7728E-01 -6.7416E-01 -6.7173E-01 1.1687E-01 1.7701E-01
2.0509E-01 2.6771E-01 2.9158E-01 3.2242E-01 3.8546E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 2.22E-09 4.09E-09 5.89E-10 3.50E-10 5.07E-09 5.58E-09 6.99E-10
1.43E-09
res: 8.25E-10 6.96E-10 1.34E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.11E-01 1.77E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7741E-01 -6.7376E-01 -6.7191E-01 1.1148E-01 1.7748E-01
2.1530E-01 2.5862E-01 2.9500E-01 3.1222E-01 3.9316E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 2.22E-09 4.05E-09 1.10E-09 3.37E-10 5.93E-09 1.43E-09 3.72E-09
4.80E-10
res: 1.08E-09 1.35E-09 2.17E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7677E-01 -6.7414E-01 -6.7220E-01 1.0793E-01 1.8458E-01
2.1454E-01 2.5921E-01 2.8862E-01 3.1011E-01 4.0735E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.10E-09 3.94E-09 8.20E-10 5.97E-10 4.92E-09 2.99E-09 1.64E-09
1.89E-09
res: 9.64E-10 7.86E-10 5.80E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7648E-01 -6.7388E-01 -6.7268E-01 1.0287E-01 1.8815E-01
2.2555E-01 2.4953E-01 2.9039E-01 2.9878E-01 4.2053E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157615 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.041 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.901 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.532 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.035 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 2566
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3886E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00479 0.01018 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01018 1.00936 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99797 0.00000 0.00000 0.00318 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99797 0.00000 0.00000 0.00318
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99797 0.00000 0.00000
0.00318 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00318 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00318 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00318 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04257 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04257 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08112 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04257 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3886E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 7 -37.005099365721 5.406E-08 2.858E-04 4.415E-06 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0478660E-01 hartree

Pulay update with 6 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.751 0.310
-0.996E-01 0.498E-01 -0.203E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68376 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000
-0.05330 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05330 0.00000 0.00000 0.44392 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000 0.44392
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000
0.44392 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07486 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07486 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07481 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07486 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.89E-13 7.71E-14 8.98E-14 8.64E-14 6.93E-12 7.08E-14 7.26E-14
3.16E-14
res: 5.94E-13 3.47E-13 1.70E-06
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.29E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7109E-01 -6.7079E-01 -6.7079E-01 5.2941E-03 2.3889E-01
2.3889E-01 2.4279E-01 2.8250E-01 2.8250E-01 5.5297E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.69E-13 3.92E-13 1.85E-13 7.29E-14 4.63E-12 4.31E-14 5.20E-13
8.58E-14
res: 3.18E-13 6.84E-13 5.13E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7252E-01 -6.7124E-01 -6.7080E-01 1.9499E-02 2.3052E-01
2.3128E-01 2.5410E-01 2.7616E-01 2.8366E-01 5.3426E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 1.36E-12 5.73E-13 1.91E-13 6.74E-14 7.13E-12 1.03E-12 5.49E-14
3.40E-13
res: 5.44E-13 1.01E-12 1.65E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.61E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7477E-01 -6.7202E-01 -6.7080E-01 4.6130E-02 2.1237E-01
2.1873E-01 2.7458E-01 2.7656E-01 2.8625E-01 4.7490E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 1.99E-12 5.99E-13 2.23E-13 7.09E-14 8.40E-12 3.75E-12 7.34E-14
2.83E-13
res: 2.78E-12 7.45E-13 2.85E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7698E-01 -6.7281E-01 -6.7080E-01 8.1072E-02 1.8914E-01
2.0842E-01 2.8022E-01 2.9044E-01 3.0128E-01 4.1395E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.65E-12 4.42E-13 1.41E-13 7.61E-14 5.81E-12 3.88E-12 9.40E-14
4.28E-13
res: 2.16E-12 4.19E-12 6.88E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7833E-01 -6.7329E-01 -6.7080E-01 1.1477E-01 1.6735E-01
2.0259E-01 2.8097E-01 2.9422E-01 3.2375E-01 3.7788E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.70E-13 9.69E-14 1.18E-13 7.66E-14 4.63E-12 6.99E-14 1.22E-13
6.29E-14
res: 5.50E-13 6.62E-13 4.10E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7171E-01 -6.7105E-01 -6.7090E-01 1.2472E-02 2.3576E-01
2.3640E-01 2.4711E-01 2.7444E-01 2.8586E-01 5.4490E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.09E-12 2.20E-13 1.66E-13 3.07E-13 4.90E-12 1.04E-13 2.25E-12
1.21E-13
res: 9.82E-13 4.37E-13 4.22E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7325E-01 -6.7107E-01 -6.7107E-01 2.6402E-02 2.2563E-01
2.2563E-01 2.6147E-01 2.8034E-01 2.8034E-01 5.3127E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.65E-12 6.64E-13 1.65E-13 2.90E-13 7.52E-12 2.52E-13 9.08E-13
3.22E-13
res: 1.80E-12 9.95E-13 3.68E-05
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7426E-01 -6.7159E-01 -6.7106E-01 3.9787E-02 2.1731E-01
2.1993E-01 2.7130E-01 2.7416E-01 2.8703E-01 5.0430E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 1.42E-12 6.21E-13 3.06E-13 9.35E-14 8.37E-12 5.90E-12 1.21E-13
1.07E-12
res: 2.70E-13 2.26E-12 1.55E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7521E-01 -6.7188E-01 -6.7111E-01 5.2619E-02 2.0853E-01
2.1298E-01 2.7923E-01 2.8298E-01 2.8622E-01 4.7458E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.10E-12 6.20E-13 2.42E-13 1.05E-13 1.00E-11 1.07E-12 1.95E-13
1.81E-12
res: 1.81E-12 1.53E-12 9.80E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.07E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7614E-01 -6.7249E-01 -6.7117E-01 7.0733E-02 1.9805E-01
2.0845E-01 2.7650E-01 2.9126E-01 2.9533E-01 4.3885E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.51E-12 6.29E-13 2.51E-13 1.11E-13 1.21E-11 3.21E-12 1.29E-13
8.07E-13
res: 4.30E-12 4.42E-12 1.42E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.72E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7696E-01 -6.7285E-01 -6.7114E-01 8.7232E-02 1.8776E-01
2.0301E-01 2.8252E-01 2.9121E-01 3.0867E-01 4.0956E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 3.29E-13 6.05E-13 2.86E-13 1.07E-13 1.52E-11 3.21E-12 1.74E-13
1.40E-12
res: 1.97E-12 8.29E-12 1.14E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7755E-01 -6.7336E-01 -6.7121E-01 1.0668E-01 1.7724E-01
2.0040E-01 2.8053E-01 2.9372E-01 3.2101E-01 3.8551E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 3.64E-13 4.95E-13 2.44E-13 1.19E-13 6.75E-12 3.58E-12 1.38E-13
7.78E-13
res: 2.62E-13 4.54E-12 2.80E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.83E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7798E-01 -6.7349E-01 -6.7116E-01 1.2115E-01 1.6729E-01
1.9763E-01 2.8349E-01 2.9465E-01 3.3028E-01 3.7064E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 3.70E-13 4.45E-13 2.47E-13 1.14E-13 2.69E-12 4.34E-12 1.54E-13
1.75E-12
res: 3.20E-12 2.88E-11 3.99E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7807E-01 -6.7371E-01 -6.7122E-01 1.3042E-01 1.6166E-01
1.9746E-01 2.8078E-01 2.9539E-01 3.3429E-01 3.6507E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.62E-12 5.82E-13 1.86E-13 7.69E-14 6.06E-12 1.67E-12 9.75E-14
1.51E-13
res: 1.25E-12 1.16E-12 2.28E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.31E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7360E-01 -6.7168E-01 -6.7094E-01 3.3143E-02 2.2332E-01
2.2562E-01 2.6300E-01 2.6923E-01 2.8847E-01 5.0778E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.67E-13 4.20E-13 2.13E-13 1.13E-13 6.36E-12 1.02E-12 4.16E-13
1.87E-13
res: 2.68E-12 1.74E-12 4.62E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.64E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7265E-01 -6.7153E-01 -6.7129E-01 2.6428E-02 2.3214E-01
2.3267E-01 2.5369E-01 2.6070E-01 2.9117E-01 5.3614E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.66E-12 5.14E-13 1.72E-13 1.72E-13 8.60E-12 3.45E-13 3.44E-13
3.43E-12
res: 3.47E-12 3.18E-12 6.71E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7587E-01 -6.7169E-01 -6.7169E-01 6.5093E-02 2.0374E-01
2.0374E-01 2.8512E-01 2.8512E-01 2.9481E-01 4.6574E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.35E-12 7.77E-13 2.67E-13 1.51E-13 1.28E-11 1.58E-12 2.87E-13
1.41E-12
res: 2.92E-12 1.49E-12 6.71E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7653E-01 -6.7251E-01 -6.7156E-01 8.2569E-02 1.9345E-01
2.0003E-01 2.8257E-01 2.9113E-01 3.0768E-01 4.2585E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.37E-12 6.46E-13 3.69E-13 1.20E-13 1.27E-11 3.95E-12 7.41E-13
1.14E-12
res: 1.82E-12 2.25E-11 1.79E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7700E-01 -6.7349E-01 -6.7152E-01 1.0361E-01 1.8365E-01
1.9736E-01 2.7946E-01 2.9331E-01 3.2082E-01 3.9296E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.73E-12 7.79E-13 2.99E-13 2.11E-13 1.97E-11 1.43E-12 5.69E-13
6.27E-13
res: 3.18E-12 2.56E-12 1.49E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.88E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7693E-01 -6.7284E-01 -6.7179E-01 9.8820E-02 1.8603E-01
1.9431E-01 2.8694E-01 2.9192E-01 3.2095E-01 3.9816E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 3.47E-13 6.49E-13 4.03E-13 1.93E-13 1.76E-11 5.90E-12 7.73E-13
1.84E-12
res: 4.86E-12 1.07E-10 9.03E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7719E-01 -6.7361E-01 -6.7173E-01 1.1778E-01 1.7691E-01
1.9156E-01 2.8594E-01 2.9403E-01 3.3322E-01 3.7202E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 3.40E-13 5.64E-13 5.08E-13 1.70E-13 2.93E-12 4.19E-12 3.40E-12
1.35E-11
res: 4.01E-11 6.20E-10 9.82E-10
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7720E-01 -6.7451E-01 -6.7165E-01 1.3745E-01 1.6826E-01
1.8836E-01 2.8337E-01 2.9352E-01 3.4491E-01 3.5533E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 4.09E-13 5.58E-13 4.35E-13 2.42E-13 2.16E-12 6.64E-12 7.21E-13
1.27E-13
res: 8.75E-13 1.94E-10 3.23E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7734E-01 -6.7380E-01 -6.7185E-01 1.3267E-01 1.6791E-01
1.8956E-01 2.8797E-01 2.9527E-01 3.4235E-01 3.5589E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 4.01E-13 4.60E-13 4.78E-13 2.13E-13 4.82E-12 3.84E-12 8.69E-13
5.13E-12
res: 1.44E-11 2.84E-10 1.36E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.88E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7733E-01 -6.7416E-01 -6.7178E-01 1.4267E-01 1.6200E-01
1.8849E-01 2.8653E-01 2.9536E-01 3.4696E-01 3.4992E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 1.67E-12 5.93E-13 2.16E-13 7.31E-14 6.30E-12 1.65E-12 7.98E-14
1.81E-12
res: 4.96E-13 2.55E-12 5.15E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 6.45E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7591E-01 -6.7251E-01 -6.7094E-01 6.4511E-02 2.0097E-01
2.1429E-01 2.7286E-01 2.8729E-01 2.9124E-01 4.4237E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 1.86E-12 6.09E-13 2.08E-13 1.49E-13 6.92E-12 5.94E-13 4.86E-13
1.05E-12
res: 6.56E-13 8.85E-13 1.62E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.88E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7531E-01 -6.7233E-01 -6.7126E-01 5.8815E-02 2.0713E-01
2.1623E-01 2.6682E-01 2.8234E-01 2.9301E-01 4.6445E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 1.73E-12 5.84E-13 2.00E-13 1.07E-13 7.34E-12 1.26E-12 1.29E-13
7.10E-13
res: 3.90E-13 6.68E-13 5.64E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7474E-01 -6.7231E-01 -6.7134E-01 5.2580E-02 2.1337E-01
2.2273E-01 2.5967E-01 2.7340E-01 2.9396E-01 4.7410E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 1.95E-12 5.73E-13 1.83E-13 1.67E-13 8.23E-12 3.56E-13 2.69E-13
1.94E-13
res: 1.98E-13 4.11E-13 2.05E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.63E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.02E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7374E-01 -6.7221E-01 -6.7189E-01 4.6347E-02 2.2534E-01
2.3087E-01 2.4663E-01 2.6256E-01 2.9560E-01 5.0244E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.46E-12 5.43E-13 3.38E-13 3.39E-13 9.93E-12 2.71E-12 2.71E-12
1.17E-13
res: 1.26E-13 1.45E-11 5.47E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7691E-01 -6.7269E-01 -6.7269E-01 1.1438E-01 1.8479E-01
1.8479E-01 2.9193E-01 2.9193E-01 3.3466E-01 3.7578E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.52E-12 6.33E-13 4.61E-13 3.12E-13 1.45E-11 7.05E-12 1.79E-12
5.50E-12
res: 1.78E-12 3.62E-11 1.96E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.52E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7682E-01 -6.7377E-01 -6.7240E-01 1.3194E-01 1.7620E-01
1.8317E-01 2.9121E-01 2.9458E-01 3.4705E-01 3.5247E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.65E-12 6.28E-13 5.76E-13 2.62E-13 6.60E-12 1.43E-11 1.76E-12
8.29E-11
res: 4.84E-11 3.91E-10 6.02E-07
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7654E-01 -6.7492E-01 -6.7206E-01 1.4963E-01 1.6944E-01
1.7812E-01 2.9032E-01 2.9376E-01 3.3909E-01 3.5910E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.55E-12 6.50E-13 5.99E-13 2.09E-13 1.79E-11 1.21E-10 1.38E-12
2.53E-12
res: 2.80E-10 8.20E-10 2.02E-11
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7603E-01 -6.7603E-01 -6.7180E-01 1.6469E-01 1.6469E-01
1.6961E-01 2.9019E-01 2.9019E-01 3.3830E-01 3.7360E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.48E-12 5.13E-13 5.10E-13 3.82E-13 4.41E-12 1.39E-11 2.99E-12
5.31E-12
res: 6.13E-12 1.78E-10 2.55E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.46E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7652E-01 -6.7403E-01 -6.7281E-01 1.4646E-01 1.7014E-01
1.8072E-01 2.9297E-01 2.9581E-01 3.3588E-01 3.5807E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.64E-12 5.28E-13 5.86E-13 3.51E-13 1.04E-11 3.24E-11 3.62E-12
2.91E-11
res: 1.24E-11 1.21E-10 1.64E-07
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7633E-01 -6.7467E-01 -6.7254E-01 1.5744E-01 1.6359E-01
1.7863E-01 2.9247E-01 2.9564E-01 3.3086E-01 3.6393E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.46E-12 5.63E-13 2.11E-13 7.73E-14 9.41E-12 3.32E-12 1.00E-13
3.03E-12
res: 2.55E-12 3.09E-12 2.34E-10
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7776E-01 -6.7318E-01 -6.7093E-01 1.0063E-01 1.7770E-01
2.0605E-01 2.7721E-01 2.9366E-01 3.1380E-01 3.9176E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.31E-12 6.43E-13 3.11E-13 9.36E-14 1.62E-11 1.89E-12 4.04E-13
1.28E-12
res: 3.17E-12 3.69E-12 1.09E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7688E-01 -6.7329E-01 -6.7138E-01 9.2773E-02 1.8737E-01
2.0628E-01 2.7175E-01 2.9325E-01 3.0862E-01 4.0820E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.19E-12 6.15E-13 2.56E-13 8.78E-14 1.10E-11 2.84E-12 1.02E-13
1.96E-12
res: 9.11E-13 2.40E-12 2.29E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.69E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7684E-01 -6.7311E-01 -6.7133E-01 8.6937E-02 1.8933E-01
2.1310E-01 2.6635E-01 2.9404E-01 3.0023E-01 4.1459E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 1.99E-12 5.64E-13 2.98E-13 1.06E-13 9.42E-12 1.26E-12 5.95E-13
1.59E-12
res: 7.58E-13 9.17E-13 1.28E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7619E-01 -6.7320E-01 -6.7166E-01 8.2182E-02 1.9601E-01
2.1481E-01 2.6101E-01 2.9102E-01 2.9789E-01 4.3186E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 1.92E-12 6.04E-13 2.62E-13 1.19E-13 1.13E-11 1.18E-12 1.89E-13
4.66E-13
res: 1.28E-12 3.72E-13 2.40E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7574E-01 -6.7306E-01 -6.7195E-01 7.6502E-02 2.0143E-01
2.2266E-01 2.5265E-01 2.8472E-01 2.9531E-01 4.4417E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 1.86E-12 4.88E-13 2.53E-13 1.85E-13 1.09E-11 4.24E-13 2.43E-13
5.81E-13
res: 4.03E-13 1.40E-13 1.20E-08
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.09E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7479E-01 -6.7303E-01 -6.7264E-01 7.0910E-02 2.1204E-01
2.3156E-01 2.4052E-01 2.7327E-01 2.9543E-01 4.7268E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.35E-12 6.15E-13 5.18E-13 5.32E-13 2.83E-11 1.13E-11 1.13E-11
1.00E-11
res: 1.85E-11 1.88E-10 4.52E-07
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7573E-01 -6.7395E-01 -6.7395E-01 1.5860E-01 1.7291E-01
1.7291E-01 2.9606E-01 2.9606E-01 3.1983E-01 3.7325E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.32E-12 6.28E-13 5.01E-13 4.79E-13 1.62E-11 1.02E-10 6.05E-12
1.03E-11
res: 3.40E-11 1.24E-10 7.62E-08
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7516E-01 -6.7516E-01 -6.7337E-01 1.6712E-01 1.6712E-01
1.7115E-01 2.9597E-01 2.9597E-01 3.1782E-01 3.8386E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.67E-12 4.37E-13 1.11E-13 8.42E-14 5.28E-12 3.51E-12 1.08E-13
3.09E-12
res: 3.50E-12 3.30E-12 1.33E-10
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7846E-01 -6.7344E-01 -6.7093E-01 1.2369E-01 1.6177E-01
2.0307E-01 2.7723E-01 2.9564E-01 3.2732E-01 3.7277E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 3.40E-13 5.63E-13 3.37E-13 1.21E-13 2.30E-12 3.94E-12 6.59E-13
2.12E-12
res: 1.22E-11 1.81E-11 9.37E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7780E-01 -6.7397E-01 -6.7141E-01 1.2680E-01 1.6705E-01
1.9969E-01 2.7485E-01 2.9484E-01 3.3157E-01 3.6956E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.55E-12 5.61E-13 1.85E-13 1.08E-13 9.53E-12 4.43E-12 1.22E-13
2.96E-12
res: 1.93E-12 6.15E-12 1.48E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7813E-01 -6.7360E-01 -6.7131E-01 1.2078E-01 1.6669E-01
2.0744E-01 2.6867E-01 2.9674E-01 3.2306E-01 3.7696E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.31E-12 6.06E-13 4.92E-13 1.41E-13 6.43E-12 6.74E-12 1.59E-12
2.42E-11
res: 2.32E-11 8.25E-11 1.83E-10
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7716E-01 -6.7453E-01 -6.7162E-01 1.2644E-01 1.7507E-01
1.9368E-01 2.7746E-01 2.9093E-01 3.3508E-01 3.7033E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.32E-12 6.09E-13 4.10E-13 1.36E-13 2.11E-12 2.49E-12 9.04E-13
7.28E-12
res: 8.59E-12 3.78E-11 7.56E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7728E-01 -6.7416E-01 -6.7173E-01 1.1688E-01 1.7701E-01
2.0509E-01 2.6771E-01 2.9159E-01 3.2242E-01 3.8546E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 2.26E-12 6.41E-13 2.92E-13 1.38E-13 1.52E-11 2.66E-12 1.36E-13
1.07E-12
res: 2.20E-12 5.23E-12 4.74E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.11E-01 1.77E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7741E-01 -6.7376E-01 -6.7191E-01 1.1148E-01 1.7748E-01
2.1530E-01 2.5862E-01 2.9500E-01 3.1223E-01 3.9316E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 1.88E-12 6.41E-13 4.05E-13 1.60E-13 5.53E-12 1.76E-12 9.15E-13
5.08E-13
res: 7.83E-12 1.88E-11 5.41E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7677E-01 -6.7414E-01 -6.7220E-01 1.0793E-01 1.8458E-01
2.1455E-01 2.5921E-01 2.8862E-01 3.1011E-01 4.0735E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 1.86E-12 6.63E-13 3.41E-13 1.93E-13 1.84E-11 4.62E-12 3.90E-13
1.05E-12
res: 1.34E-12 2.02E-12 4.88E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7648E-01 -6.7388E-01 -6.7268E-01 1.0287E-01 1.8815E-01
2.2555E-01 2.4954E-01 2.9039E-01 2.9878E-01 4.2053E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157615 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.041 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.901 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.532 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.035 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 2940
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3886E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00480 0.01021 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01021 1.00913 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99797 0.00000 0.00000 0.00318 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99797 0.00000 0.00000 0.00318
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99797 0.00000 0.00000
0.00318 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00318 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00318 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00318 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04256 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04256 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08111 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04256 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3886E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 8 -37.005099373192 -7.471E-09 1.617E-04 5.086E-07 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0478627E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 2.16 -1.07
-0.811E-01 -0.965E-02 0.353E-02

****** TOTAL Dij in Ha (atom 1) *****
1.68377 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000
-0.05330 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05330 0.00000 0.00000 0.44391 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000 0.44391
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000
0.44391 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07486 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07486 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07481 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07486 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 8.56E-12 1.56E-13 1.17E-13 1.02E-13 1.28E-11 1.52E-13 6.21E-14
6.57E-14
res: 2.34E-14 4.26E-14 5.75E-06
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.30E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7109E-01 -6.7080E-01 -6.7080E-01 5.2955E-03 2.3889E-01
2.3889E-01 2.4279E-01 2.8249E-01 2.8249E-01 5.5296E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 8.73E-12 1.09E-12 3.87E-13 9.78E-14 1.19E-11 8.94E-14 1.38E-12
2.34E-13
res: 1.75E-13 3.63E-14 1.52E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7253E-01 -6.7124E-01 -6.7080E-01 1.9500E-02 2.3052E-01
2.3128E-01 2.5410E-01 2.7616E-01 2.8365E-01 5.3424E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 1.12E-11 2.59E-12 3.74E-13 1.01E-13 1.26E-11 2.13E-12 9.69E-14
5.27E-13
res: 7.06E-13 3.57E-14 2.08E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.61E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7478E-01 -6.7202E-01 -6.7080E-01 4.6131E-02 2.1237E-01
2.1873E-01 2.7458E-01 2.7656E-01 2.8625E-01 4.7490E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 1.31E-11 2.89E-12 3.75E-13 1.03E-13 1.21E-11 2.67E-12 1.07E-13
1.25E-12
res: 4.88E-14 7.88E-13 7.24E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7699E-01 -6.7281E-01 -6.7080E-01 8.1073E-02 1.8914E-01
2.0842E-01 2.8022E-01 2.9044E-01 3.0128E-01 4.1395E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 1.40E-11 2.93E-12 1.86E-13 1.03E-13 1.18E-11 4.87E-12 1.23E-13
2.35E-12
res: 1.66E-14 2.55E-13 1.30E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7834E-01 -6.7329E-01 -6.7080E-01 1.1477E-01 1.6735E-01
2.0259E-01 2.8097E-01 2.9422E-01 3.2375E-01 3.7788E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 8.35E-12 2.93E-13 2.69E-13 1.18E-13 1.25E-11 1.00E-13 4.14E-13
1.10E-13
res: 2.15E-13 3.42E-14 3.89E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7171E-01 -6.7105E-01 -6.7090E-01 1.2474E-02 2.3576E-01
2.3640E-01 2.4711E-01 2.7444E-01 2.8586E-01 5.4490E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 7.93E-12 6.54E-13 9.05E-13 3.62E-13 1.16E-11 9.84E-13 5.61E-13
4.06E-13
res: 1.14E-13 1.19E-13 2.07E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7326E-01 -6.7107E-01 -6.7107E-01 2.6403E-02 2.2563E-01
2.2563E-01 2.6147E-01 2.8034E-01 2.8034E-01 5.3127E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.02E-11 2.12E-12 3.31E-13 5.50E-13 1.57E-11 9.47E-13 7.95E-13
7.98E-13
res: 2.85E-13 1.59E-13 8.37E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7427E-01 -6.7160E-01 -6.7106E-01 3.9788E-02 2.1731E-01
2.1993E-01 2.7130E-01 2.7416E-01 2.8703E-01 5.0421E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 1.13E-11 2.62E-12 6.49E-13 1.91E-13 1.21E-11 1.62E-12 4.22E-13
3.58E-13
res: 1.15E-12 1.00E-13 4.31E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7521E-01 -6.7188E-01 -6.7111E-01 5.2620E-02 2.0853E-01
2.1298E-01 2.7923E-01 2.8298E-01 2.8622E-01 4.7458E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 1.28E-11 2.95E-12 5.29E-13 1.97E-13 1.21E-11 1.90E-12 5.17E-13
5.31E-13
res: 4.21E-13 1.12E-12 5.79E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.07E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7615E-01 -6.7250E-01 -6.7117E-01 7.0733E-02 1.9805E-01
2.0845E-01 2.7650E-01 2.9126E-01 2.9533E-01 4.3885E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 1.36E-11 3.01E-12 4.86E-13 2.17E-13 1.18E-11 2.37E-12 3.54E-13
9.11E-13
res: 7.92E-14 1.21E-12 3.36E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.72E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7696E-01 -6.7285E-01 -6.7114E-01 8.7233E-02 1.8776E-01
2.0301E-01 2.8252E-01 2.9120E-01 3.0867E-01 4.0956E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 1.62E-11 2.98E-12 5.34E-13 2.18E-13 1.16E-11 3.03E-12 4.64E-13
1.36E-12
res: 4.30E-13 1.23E-12 8.04E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7755E-01 -6.7336E-01 -6.7121E-01 1.0668E-01 1.7724E-01
2.0040E-01 2.8053E-01 2.9372E-01 3.2100E-01 3.8551E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 1.65E-11 2.91E-12 4.13E-13 2.28E-13 1.11E-11 4.11E-12 3.03E-13
2.10E-12
res: 2.58E-14 1.02E-12 1.88E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.83E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7799E-01 -6.7349E-01 -6.7116E-01 1.2115E-01 1.6729E-01
1.9763E-01 2.8349E-01 2.9465E-01 3.3028E-01 3.7064E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 1.66E-11 2.91E-12 4.40E-13 2.33E-13 9.81E-12 4.94E-12 4.54E-13
2.47E-12
res: 1.30E-13 1.28E-12 5.10E-11
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7807E-01 -6.7371E-01 -6.7122E-01 1.3042E-01 1.6166E-01
1.9746E-01 2.8078E-01 2.9538E-01 3.3429E-01 3.6507E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.01E-11 2.11E-12 3.95E-13 1.28E-13 1.57E-11 1.74E-12 2.06E-13
3.57E-13
res: 3.49E-13 1.42E-13 9.44E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.31E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7360E-01 -6.7168E-01 -6.7094E-01 3.3144E-02 2.2332E-01
2.2562E-01 2.6300E-01 2.6922E-01 2.8847E-01 5.0777E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 8.46E-12 8.46E-13 4.88E-13 2.09E-13 1.18E-11 9.92E-13 3.51E-13
1.52E-13
res: 4.33E-13 1.55E-13 4.26E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.64E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7265E-01 -6.7154E-01 -6.7129E-01 2.6430E-02 2.3214E-01
2.3266E-01 2.5369E-01 2.6070E-01 2.9117E-01 5.3589E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 1.62E-11 3.94E-12 3.62E-13 3.62E-13 1.28E-11 9.66E-13 9.66E-13
2.10E-13
res: 2.10E-13 1.89E-12 3.63E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7587E-01 -6.7169E-01 -6.7169E-01 6.5094E-02 2.0374E-01
2.0374E-01 2.8512E-01 2.8512E-01 2.9481E-01 4.6574E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 1.60E-11 3.35E-12 5.86E-13 3.19E-13 1.20E-11 1.52E-12 8.90E-13
3.56E-13
res: 2.97E-13 1.71E-12 2.56E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7653E-01 -6.7251E-01 -6.7156E-01 8.2569E-02 1.9345E-01
2.0003E-01 2.8256E-01 2.9113E-01 3.0768E-01 4.2585E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 1.61E-11 3.14E-12 8.58E-13 2.50E-13 1.15E-11 1.99E-12 1.26E-12
4.91E-13
res: 1.12E-12 1.40E-12 3.49E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7700E-01 -6.7349E-01 -6.7152E-01 1.0361E-01 1.8365E-01
1.9736E-01 2.7945E-01 2.9331E-01 3.2082E-01 3.9296E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 1.65E-11 3.28E-12 6.40E-13 4.22E-13 1.14E-11 1.91E-12 8.33E-13
4.87E-13
res: 1.25E-13 1.99E-12 7.73E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.88E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7693E-01 -6.7285E-01 -6.7179E-01 9.8821E-02 1.8603E-01
1.9431E-01 2.8693E-01 2.9192E-01 3.2095E-01 3.9816E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 1.67E-11 3.05E-12 8.46E-13 3.83E-13 1.06E-11 2.59E-12 9.93E-13
7.37E-13
res: 5.69E-13 4.00E-12 6.78E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7720E-01 -6.7361E-01 -6.7173E-01 1.1778E-01 1.7691E-01
1.9156E-01 2.8594E-01 2.9403E-01 3.3321E-01 3.7202E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 1.66E-11 2.95E-12 1.12E-12 3.43E-13 9.24E-12 3.15E-12 1.93E-12
1.24E-12
res: 1.29E-12 4.07E-11 4.60E-11
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7720E-01 -6.7452E-01 -6.7166E-01 1.3745E-01 1.6826E-01
1.8836E-01 2.8337E-01 2.9351E-01 3.4491E-01 3.5533E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 1.70E-11 2.87E-12 8.09E-13 4.66E-13 9.56E-12 3.38E-12 7.03E-13
1.59E-12
res: 2.43E-14 8.44E-12 1.53E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7735E-01 -6.7380E-01 -6.7185E-01 1.3267E-01 1.6791E-01
1.8956E-01 2.8796E-01 2.9527E-01 3.4235E-01 3.5589E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 1.70E-11 2.83E-12 9.23E-13 4.19E-13 8.25E-12 4.41E-12 1.01E-12
1.98E-12
res: 1.73E-13 5.11E-11 3.50E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.88E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7733E-01 -6.7417E-01 -6.7178E-01 1.4267E-01 1.6200E-01
1.8849E-01 2.8653E-01 2.9536E-01 3.4696E-01 3.4992E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 1.23E-11 2.80E-12 4.11E-13 1.26E-13 1.21E-11 2.21E-12 1.62E-13
7.72E-13
res: 6.71E-13 3.21E-13 1.86E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 6.45E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7592E-01 -6.7251E-01 -6.7094E-01 6.4512E-02 2.0097E-01
2.1429E-01 2.7286E-01 2.8729E-01 2.9124E-01 4.4237E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 1.22E-11 2.74E-12 4.80E-13 2.27E-13 1.25E-11 1.42E-12 8.03E-13
5.34E-13
res: 9.89E-13 4.63E-13 2.36E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.88E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7531E-01 -6.7233E-01 -6.7126E-01 5.8816E-02 2.0713E-01
2.1623E-01 2.6682E-01 2.8234E-01 2.9301E-01 4.6444E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 1.17E-11 2.58E-12 4.38E-13 2.06E-13 1.25E-11 1.79E-12 3.89E-13
7.12E-13
res: 4.65E-13 5.60E-13 4.06E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7474E-01 -6.7231E-01 -6.7135E-01 5.2581E-02 2.1337E-01
2.2273E-01 2.5967E-01 2.7340E-01 2.9396E-01 4.7410E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 1.16E-11 2.36E-12 4.15E-13 3.32E-13 1.33E-11 1.18E-12 7.91E-13
7.85E-13
res: 2.05E-13 7.55E-13 8.61E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.63E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.02E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7375E-01 -6.7222E-01 -6.7189E-01 4.6348E-02 2.2534E-01
2.3087E-01 2.4662E-01 2.6255E-01 2.9560E-01 5.0243E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 1.68E-11 3.30E-12 7.00E-13 7.00E-13 1.05E-11 1.41E-12 1.41E-12
1.98E-13
res: 1.99E-13 1.74E-12 1.77E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7691E-01 -6.7269E-01 -6.7269E-01 1.1438E-01 1.8479E-01
1.8479E-01 2.9193E-01 2.9193E-01 3.3466E-01 3.7578E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 1.69E-11 3.02E-12 1.03E-12 6.14E-13 9.06E-12 2.02E-12 1.47E-12
1.99E-13
res: 4.51E-13 1.76E-11 1.70E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.52E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7682E-01 -6.7377E-01 -6.7240E-01 1.3194E-01 1.7620E-01
1.8317E-01 2.9121E-01 2.9458E-01 3.4705E-01 3.5247E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 1.68E-11 2.84E-12 1.39E-12 5.05E-13 7.15E-12 2.62E-12 2.91E-12
2.27E-12
res: 1.25E-12 6.91E-11 1.04E-07
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7655E-01 -6.7492E-01 -6.7207E-01 1.4963E-01 1.6944E-01
1.7812E-01 2.9032E-01 2.9376E-01 3.3909E-01 3.5909E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 1.65E-11 1.81E-12 2.82E-12 4.16E-13 3.24E-12 3.17E-12 6.06E-12
5.00E-13
res: 3.25E-12 1.30E-10 1.68E-12
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7603E-01 -6.7603E-01 -6.7180E-01 1.6469E-01 1.6469E-01
1.6961E-01 2.9019E-01 2.9019E-01 3.3830E-01 3.7360E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 1.70E-11 2.81E-12 1.10E-12 7.74E-13 7.15E-12 2.69E-12 1.25E-12
7.14E-13
res: 3.97E-14 1.91E-11 2.71E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.46E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7652E-01 -6.7404E-01 -6.7281E-01 1.4646E-01 1.7014E-01
1.8072E-01 2.9297E-01 2.9581E-01 3.3588E-01 3.5807E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 1.70E-11 2.70E-12 1.32E-12 6.81E-13 5.69E-12 3.27E-12 1.81E-12
9.97E-13
res: 3.51E-13 2.58E-11 2.80E-08
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7633E-01 -6.7468E-01 -6.7254E-01 1.5744E-01 1.6359E-01
1.7863E-01 2.9247E-01 2.9564E-01 3.3086E-01 3.6393E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 1.36E-11 2.94E-12 3.37E-13 1.30E-13 1.18E-11 3.52E-12 1.70E-13
1.74E-12
res: 3.79E-13 6.97E-13 4.15E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7776E-01 -6.7318E-01 -6.7094E-01 1.0063E-01 1.7769E-01
2.0605E-01 2.7720E-01 2.9366E-01 3.1379E-01 3.9176E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 1.55E-11 3.02E-12 6.84E-13 1.99E-13 1.21E-11 2.31E-12 8.60E-13
8.26E-13
res: 1.41E-12 1.17E-12 4.12E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7688E-01 -6.7329E-01 -6.7138E-01 9.2773E-02 1.8737E-01
2.0628E-01 2.7174E-01 2.9325E-01 3.0861E-01 4.0820E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 1.30E-11 2.92E-12 4.94E-13 2.13E-13 1.22E-11 2.48E-12 3.44E-13
1.32E-12
res: 1.11E-12 6.86E-13 3.85E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.69E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7684E-01 -6.7311E-01 -6.7133E-01 8.6938E-02 1.8933E-01
2.1310E-01 2.6635E-01 2.9404E-01 3.0023E-01 4.1459E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 1.49E-11 2.93E-12 7.10E-13 2.34E-13 1.26E-11 1.68E-12 1.23E-12
7.63E-13
res: 1.72E-12 8.80E-13 1.02E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7619E-01 -6.7321E-01 -6.7166E-01 8.2183E-02 1.9601E-01
2.1481E-01 2.6101E-01 2.9102E-01 2.9789E-01 4.3186E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 1.24E-11 2.79E-12 6.00E-13 3.52E-13 1.27E-11 1.75E-12 7.00E-13
1.21E-12
res: 6.06E-13 1.52E-12 5.51E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7575E-01 -6.7307E-01 -6.7195E-01 7.6503E-02 2.0143E-01
2.2266E-01 2.5265E-01 2.8472E-01 2.9531E-01 4.4417E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 1.22E-11 2.50E-12 6.24E-13 5.28E-13 1.35E-11 8.48E-13 1.24E-12
1.07E-12
res: 2.33E-13 1.97E-12 3.48E-09
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.09E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7479E-01 -6.7303E-01 -6.7265E-01 7.0911E-02 2.1203E-01
2.3156E-01 2.4052E-01 2.7327E-01 2.9543E-01 4.7268E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 1.70E-11 2.67E-12 1.14E-12 1.13E-12 4.51E-12 1.89E-12 1.89E-12
1.18E-13
res: 4.56E-14 1.59E-11 4.68E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7573E-01 -6.7395E-01 -6.7395E-01 1.5860E-01 1.7291E-01
1.7291E-01 2.9606E-01 2.9606E-01 3.1984E-01 3.7325E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 1.70E-11 1.58E-12 2.47E-12 9.58E-13 2.61E-12 2.61E-12 2.84E-12
7.61E-14
res: 1.53E-12 1.84E-11 3.80E-09
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7516E-01 -6.7516E-01 -6.7337E-01 1.6712E-01 1.6712E-01
1.7115E-01 2.9596E-01 2.9596E-01 3.1782E-01 3.8386E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 1.40E-11 2.96E-12 1.53E-13 1.33E-13 1.04E-11 5.24E-12 1.76E-13
2.70E-12
res: 1.75E-13 5.12E-14 2.08E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7846E-01 -6.7344E-01 -6.7093E-01 1.2369E-01 1.6177E-01
2.0307E-01 2.7723E-01 2.9563E-01 3.2731E-01 3.7277E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 1.62E-11 3.01E-12 6.58E-13 2.52E-13 1.02E-11 3.95E-12 9.67E-13
2.19E-12
res: 8.45E-13 1.74E-12 1.78E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7780E-01 -6.7397E-01 -6.7141E-01 1.2680E-01 1.6705E-01
1.9969E-01 2.7485E-01 2.9484E-01 3.3157E-01 3.6956E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 1.37E-11 3.04E-12 3.24E-13 2.37E-13 1.08E-11 4.72E-12 3.52E-13
2.73E-12
res: 8.02E-13 5.16E-13 2.78E-11
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7813E-01 -6.7360E-01 -6.7131E-01 1.2078E-01 1.6669E-01
2.0744E-01 2.6867E-01 2.9674E-01 3.2306E-01 3.7696E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 1.60E-11 3.10E-12 1.18E-12 2.99E-13 1.02E-11 2.37E-12 2.59E-12
9.64E-13
res: 2.08E-12 7.55E-12 3.80E-11
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7716E-01 -6.7453E-01 -6.7162E-01 1.2644E-01 1.7507E-01
1.9368E-01 2.7746E-01 2.9093E-01 3.3508E-01 3.7033E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 1.56E-11 3.13E-12 9.14E-13 3.21E-13 1.11E-11 2.72E-12 1.78E-12
1.43E-12
res: 2.10E-12 1.74E-12 7.68E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7729E-01 -6.7417E-01 -6.7173E-01 1.1688E-01 1.7701E-01
2.0509E-01 2.6771E-01 2.9158E-01 3.2242E-01 3.8546E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 1.31E-11 3.11E-12 5.92E-13 4.10E-13 1.15E-11 2.92E-12 7.02E-13
2.50E-12
res: 1.92E-12 6.74E-13 1.00E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.11E-01 1.77E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7742E-01 -6.7376E-01 -6.7191E-01 1.1148E-01 1.7748E-01
2.1530E-01 2.5862E-01 2.9500E-01 3.1222E-01 3.9316E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 1.30E-11 3.17E-12 9.85E-13 4.72E-13 1.18E-11 1.69E-12 2.38E-12
1.04E-12
res: 2.92E-12 1.15E-12 2.97E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7677E-01 -6.7415E-01 -6.7220E-01 1.0793E-01 1.8458E-01
2.1454E-01 2.5921E-01 2.8862E-01 3.1011E-01 4.0735E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 1.23E-11 3.08E-12 8.11E-13 6.92E-13 1.21E-11 1.62E-12 1.32E-12
2.05E-12
res: 2.67E-12 1.04E-12 1.27E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7648E-01 -6.7388E-01 -6.7269E-01 1.0287E-01 1.8815E-01
2.2555E-01 2.4953E-01 2.9039E-01 2.9878E-01 4.2053E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157615 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.041 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.900 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.532 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.035 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 3314
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3884E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00483 0.01030 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01030 1.00909 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04256 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04256 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08111 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04256 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3884E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 9 -37.005099374115 -9.227E-10 1.962E-04 2.423E-08 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0478579E-01 hartree

Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.951 0.114
-0.599E-01 -0.388E-02 -0.354E-02

****** TOTAL Dij in Ha (atom 1) *****
1.68377 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000
-0.05330 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05330 0.00000 0.00000 0.44391 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000 0.44391
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000
0.44391 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07486 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07486 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07481 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07486 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 4.04E-13 2.05E-14 7.79E-15 5.17E-15 7.21E-13 5.84E-14 1.37E-14
9.70E-15
res: 2.03E-14 9.56E-14 9.59E-07
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.30E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7109E-01 -6.7079E-01 -6.7079E-01 5.2955E-03 2.3889E-01
2.3889E-01 2.4279E-01 2.8249E-01 2.8249E-01 5.5294E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 3.99E-13 2.26E-13 6.33E-14 6.69E-15 7.59E-13 1.44E-14 6.73E-13
4.40E-14
res: 2.90E-13 5.40E-14 1.35E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7252E-01 -6.7124E-01 -6.7080E-01 1.9500E-02 2.3052E-01
2.3128E-01 2.5410E-01 2.7616E-01 2.8366E-01 5.3424E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 4.65E-13 5.81E-13 6.35E-14 9.08E-15 8.14E-13 1.15E-12 1.12E-14
1.02E-13
res: 4.02E-14 1.44E-13 6.24E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.61E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7477E-01 -6.7202E-01 -6.7080E-01 4.6132E-02 2.1237E-01
2.1873E-01 2.7458E-01 2.7656E-01 2.8625E-01 4.7490E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 5.17E-13 7.14E-13 6.25E-14 9.90E-15 9.98E-13 1.34E-12 1.11E-14
6.47E-14
res: 2.04E-13 2.03E-13 2.32E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7698E-01 -6.7281E-01 -6.7080E-01 8.1073E-02 1.8914E-01
2.0842E-01 2.8022E-01 2.9044E-01 3.0128E-01 4.1395E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 5.41E-13 7.60E-13 2.55E-14 8.00E-15 1.11E-12 1.44E-12 1.12E-14
1.17E-13
res: 3.50E-14 1.69E-13 1.35E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7833E-01 -6.7329E-01 -6.7080E-01 1.1477E-01 1.6735E-01
2.0260E-01 2.8097E-01 2.9422E-01 3.2375E-01 3.7788E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 3.92E-13 5.73E-14 3.85E-14 1.01E-14 7.56E-13 1.84E-14 1.50E-13
1.72E-14
res: 4.88E-13 2.36E-14 5.64E-08
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7171E-01 -6.7105E-01 -6.7090E-01 1.2474E-02 2.3576E-01
2.3641E-01 2.4711E-01 2.7444E-01 2.8586E-01 5.4490E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 3.69E-13 1.47E-13 1.70E-13 5.99E-14 7.66E-13 5.16E-13 1.65E-13
7.32E-14
res: 1.03E-13 2.51E-13 6.51E-12
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7325E-01 -6.7107E-01 -6.7107E-01 2.6403E-02 2.2563E-01
2.2563E-01 2.6147E-01 2.8034E-01 2.8034E-01 5.3127E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 4.37E-13 4.61E-13 5.85E-14 1.14E-13 7.86E-13 1.11E-13 4.70E-13
2.19E-13
res: 5.14E-14 1.29E-13 1.76E-05
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7426E-01 -6.7159E-01 -6.7106E-01 3.9788E-02 2.1731E-01
2.1993E-01 2.7130E-01 2.7416E-01 2.8703E-01 5.0415E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 4.65E-13 5.80E-13 1.32E-13 3.13E-14 8.46E-13 8.54E-13 5.31E-14
6.92E-14
res: 2.68E-13 1.16E-13 1.49E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7521E-01 -6.7188E-01 -6.7111E-01 5.2620E-02 2.0853E-01
2.1299E-01 2.7923E-01 2.8298E-01 2.8622E-01 4.7458E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 5.11E-13 6.85E-13 1.08E-13 3.48E-14 9.11E-13 6.81E-13 1.72E-13
4.76E-14
res: 9.93E-14 3.55E-13 2.80E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.07E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7614E-01 -6.7249E-01 -6.7117E-01 7.0734E-02 1.9805E-01
2.0845E-01 2.7650E-01 2.9126E-01 2.9533E-01 4.3885E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 5.34E-13 7.28E-13 9.73E-14 3.95E-14 1.01E-12 9.75E-13 6.25E-14
4.46E-14
res: 1.46E-13 4.06E-13 1.59E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.72E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7696E-01 -6.7285E-01 -6.7114E-01 8.7233E-02 1.8776E-01
2.0301E-01 2.8252E-01 2.9121E-01 3.0867E-01 4.0956E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 5.43E-13 7.44E-13 1.09E-13 3.79E-14 1.10E-12 1.15E-12 1.04E-13
1.17E-13
res: 6.63E-14 3.87E-13 3.26E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7755E-01 -6.7336E-01 -6.7121E-01 1.0668E-01 1.7724E-01
2.0040E-01 2.8053E-01 2.9372E-01 3.2101E-01 3.8551E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 5.54E-13 7.49E-13 8.17E-14 4.33E-14 1.12E-12 1.40E-12 6.91E-14
1.18E-13
res: 3.16E-14 2.41E-13 1.02E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.83E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7798E-01 -6.7349E-01 -6.7116E-01 1.2115E-01 1.6729E-01
1.9764E-01 2.8349E-01 2.9465E-01 3.3028E-01 3.7064E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 5.54E-13 7.51E-13 9.09E-14 4.14E-14 1.01E-12 1.57E-12 8.67E-14
1.60E-13
res: 3.18E-14 3.09E-13 1.19E-12
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7807E-01 -6.7371E-01 -6.7122E-01 1.3042E-01 1.6166E-01
1.9746E-01 2.8078E-01 2.9539E-01 3.3429E-01 3.6507E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 4.35E-13 4.54E-13 6.63E-14 1.54E-14 7.87E-13 8.74E-13 6.69E-14
7.82E-14
res: 8.57E-14 1.01E-13 2.45E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.31E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7360E-01 -6.7168E-01 -6.7094E-01 3.3144E-02 2.2332E-01
2.2562E-01 2.6301E-01 2.6923E-01 2.8847E-01 5.0777E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 3.81E-13 1.67E-13 9.84E-14 3.08E-14 7.56E-13 3.85E-13 8.23E-14
2.82E-14
res: 6.33E-13 6.00E-14 2.98E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.64E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7265E-01 -6.7153E-01 -6.7129E-01 2.6430E-02 2.3214E-01
2.3267E-01 2.5369E-01 2.6070E-01 2.9117E-01 5.3570E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 5.63E-13 8.20E-13 7.27E-14 7.27E-14 9.11E-13 1.24E-13 1.24E-13
6.60E-14
res: 6.60E-14 5.79E-13 1.24E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7587E-01 -6.7169E-01 -6.7169E-01 6.5094E-02 2.0375E-01
2.0375E-01 2.8512E-01 2.8512E-01 2.9481E-01 4.6574E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 5.49E-13 7.59E-13 1.29E-13 6.73E-14 9.80E-13 2.30E-13 3.03E-13
4.71E-14
res: 7.67E-14 5.30E-13 3.17E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7653E-01 -6.7251E-01 -6.7156E-01 8.2570E-02 1.9345E-01
2.0003E-01 2.8257E-01 2.9113E-01 3.0768E-01 4.2585E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 5.50E-13 7.45E-13 1.97E-13 4.30E-14 1.09E-12 3.51E-13 4.54E-13
3.87E-14
res: 8.67E-14 4.97E-13 9.31E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7700E-01 -6.7349E-01 -6.7152E-01 1.0361E-01 1.8365E-01
1.9736E-01 2.7946E-01 2.9331E-01 3.2082E-01 3.9296E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 5.68E-13 7.65E-13 1.45E-13 9.38E-14 1.07E-12 4.95E-13 1.55E-13
4.39E-14
res: 7.91E-14 5.55E-13 1.65E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.88E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7693E-01 -6.7284E-01 -6.7179E-01 9.8821E-02 1.8603E-01
1.9431E-01 2.8694E-01 2.9192E-01 3.2095E-01 3.9816E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 5.72E-13 7.45E-13 1.96E-13 8.09E-14 1.19E-12 6.64E-13 2.52E-13
5.69E-14
res: 5.20E-14 6.28E-13 2.64E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7719E-01 -6.7361E-01 -6.7173E-01 1.1778E-01 1.7691E-01
1.9156E-01 2.8594E-01 2.9403E-01 3.3322E-01 3.7202E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 5.65E-13 7.28E-13 2.68E-13 5.98E-14 1.18E-12 1.07E-12 3.88E-13
9.33E-14
res: 8.06E-14 9.51E-12 2.58E-12
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7720E-01 -6.7451E-01 -6.7165E-01 1.3745E-01 1.6826E-01
1.8836E-01 2.8337E-01 2.9352E-01 3.4491E-01 3.5533E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 5.83E-13 7.28E-13 1.82E-13 1.07E-13 1.12E-12 1.34E-12 1.73E-13
1.05E-13
res: 7.65E-15 9.99E-13 1.07E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7734E-01 -6.7380E-01 -6.7185E-01 1.3267E-01 1.6791E-01
1.8956E-01 2.8797E-01 2.9527E-01 3.4235E-01 3.5589E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 5.81E-13 7.20E-13 2.14E-13 9.06E-14 8.39E-13 1.63E-12 2.09E-13
1.27E-13
res: 1.72E-14 3.45E-12 1.23E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.88E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7733E-01 -6.7416E-01 -6.7178E-01 1.4267E-01 1.6200E-01
1.8849E-01 2.8653E-01 2.9536E-01 3.4696E-01 3.4992E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 4.95E-13 6.62E-13 7.03E-14 1.55E-14 8.95E-13 1.12E-12 3.18E-14
7.52E-14
res: 1.50E-13 1.19E-13 7.73E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 6.45E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7591E-01 -6.7251E-01 -6.7094E-01 6.4512E-02 2.0097E-01
2.1429E-01 2.7286E-01 2.8729E-01 2.9124E-01 4.4237E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 4.93E-13 6.27E-13 9.29E-14 4.54E-14 8.58E-13 1.51E-13 4.43E-13
3.78E-14
res: 2.89E-13 4.77E-14 1.01E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.88E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7531E-01 -6.7233E-01 -6.7126E-01 5.8816E-02 2.0713E-01
2.1623E-01 2.6682E-01 2.8234E-01 2.9301E-01 4.6445E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 4.78E-13 5.93E-13 7.61E-14 3.39E-14 8.30E-13 6.87E-13 1.28E-13
6.02E-14
res: 1.12E-13 4.99E-14 1.22E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7474E-01 -6.7231E-01 -6.7134E-01 5.2581E-02 2.1337E-01
2.2273E-01 2.5967E-01 2.7340E-01 2.9396E-01 4.7410E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 4.77E-13 5.52E-13 7.09E-14 6.24E-14 7.93E-13 8.72E-14 2.88E-13
3.83E-14
res: 5.24E-14 3.10E-14 2.08E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.63E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.02E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7374E-01 -6.7221E-01 -6.7189E-01 4.6349E-02 2.2534E-01
2.3087E-01 2.4663E-01 2.6256E-01 2.9560E-01 5.0243E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 5.84E-13 7.70E-13 1.66E-13 1.66E-13 1.19E-12 2.97E-13 2.97E-13
3.66E-14
res: 3.65E-14 6.39E-13 1.38E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7691E-01 -6.7269E-01 -6.7269E-01 1.1438E-01 1.8479E-01
1.8479E-01 2.9193E-01 2.9193E-01 3.3466E-01 3.7578E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 5.87E-13 7.32E-13 2.53E-13 1.43E-13 1.34E-12 4.56E-13 4.01E-13
2.38E-14
res: 4.39E-14 8.12E-13 1.43E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.52E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7682E-01 -6.7377E-01 -6.7240E-01 1.3194E-01 1.7620E-01
1.8317E-01 2.9121E-01 2.9458E-01 3.4705E-01 3.5247E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 5.81E-13 6.98E-13 3.49E-13 1.05E-13 1.37E-12 6.38E-13 6.86E-13
6.17E-14
res: 8.59E-14 1.65E-12 4.64E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7654E-01 -6.7492E-01 -6.7206E-01 1.4963E-01 1.6944E-01
1.7812E-01 2.9032E-01 2.9376E-01 3.3909E-01 3.5909E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 5.67E-13 4.57E-13 6.69E-13 7.16E-14 9.30E-13 1.64E-12 5.91E-13
6.88E-14
res: 3.16E-13 3.47E-11 7.85E-13
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7603E-01 -6.7603E-01 -6.7180E-01 1.6469E-01 1.6469E-01
1.6961E-01 2.9019E-01 2.9019E-01 3.3830E-01 3.7360E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 5.96E-13 6.99E-13 2.70E-13 1.90E-13 1.36E-12 8.11E-13 3.34E-13
5.58E-14
res: 6.03E-15 9.14E-13 5.25E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.46E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7652E-01 -6.7403E-01 -6.7280E-01 1.4646E-01 1.7014E-01
1.8072E-01 2.9297E-01 2.9581E-01 3.3588E-01 3.5807E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 5.95E-13 6.77E-13 3.27E-13 1.59E-13 7.03E-13 1.73E-12 3.88E-13
6.65E-14
res: 8.60E-15 1.18E-12 1.18E-08
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7633E-01 -6.7467E-01 -6.7254E-01 1.5744E-01 1.6359E-01
1.7863E-01 2.9247E-01 2.9564E-01 3.3086E-01 3.6393E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 5.29E-13 7.43E-13 5.60E-14 1.51E-14 1.07E-12 1.43E-12 2.29E-14
1.56E-13
res: 8.30E-14 2.61E-13 1.65E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7776E-01 -6.7318E-01 -6.7093E-01 1.0063E-01 1.7770E-01
2.0605E-01 2.7721E-01 2.9366E-01 3.1380E-01 3.9176E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 5.24E-13 7.25E-13 1.44E-13 2.85E-14 1.03E-12 6.32E-13 2.93E-13
7.94E-14
res: 1.01E-13 3.38E-13 1.31E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7688E-01 -6.7329E-01 -6.7138E-01 9.2773E-02 1.8737E-01
2.0628E-01 2.7175E-01 2.9325E-01 3.0862E-01 4.0821E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 5.11E-13 7.10E-13 8.79E-14 3.09E-14 9.86E-13 1.06E-12 7.23E-14
1.79E-13
res: 7.89E-14 1.98E-13 1.71E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.69E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7684E-01 -6.7311E-01 -6.7133E-01 8.6938E-02 1.8933E-01
2.1310E-01 2.6635E-01 2.9404E-01 3.0023E-01 4.1459E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 5.06E-13 6.91E-13 1.45E-13 3.29E-14 9.64E-13 2.16E-13 5.46E-13
4.44E-14
res: 2.38E-13 1.53E-13 1.78E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7619E-01 -6.7320E-01 -6.7166E-01 8.2183E-02 1.9601E-01
2.1481E-01 2.6101E-01 2.9102E-01 2.9789E-01 4.3186E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 4.93E-13 6.61E-13 1.10E-13 5.63E-14 9.37E-13 5.85E-13 2.04E-13
1.91E-13
res: 1.48E-13 8.00E-14 2.18E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7574E-01 -6.7306E-01 -6.7195E-01 7.6503E-02 2.0143E-01
2.2266E-01 2.5265E-01 2.8472E-01 2.9531E-01 4.4417E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 4.86E-13 6.08E-13 1.14E-13 9.02E-14 9.23E-13 7.06E-14 4.17E-13
9.89E-14
res: 6.09E-14 1.06E-13 4.39E-10
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.09E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7479E-01 -6.7303E-01 -6.7264E-01 7.0911E-02 2.1204E-01
2.3156E-01 2.4052E-01 2.7327E-01 2.9543E-01 4.7268E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 5.98E-13 6.59E-13 2.88E-13 2.88E-13 1.62E-12 5.07E-13 5.07E-13
4.50E-14
res: 3.37E-15 7.95E-13 2.29E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7573E-01 -6.7395E-01 -6.7395E-01 1.5860E-01 1.7291E-01
1.7291E-01 2.9606E-01 2.9606E-01 3.1984E-01 3.7325E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 5.99E-13 4.08E-13 6.13E-13 2.36E-13 7.90E-13 1.61E-12 4.90E-13
1.70E-14
res: 5.33E-15 9.06E-13 2.76E-09
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7516E-01 -6.7516E-01 -6.7337E-01 1.6712E-01 1.6712E-01
1.7115E-01 2.9597E-01 2.9597E-01 3.1782E-01 3.8386E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 5.40E-13 7.66E-13 1.98E-14 1.53E-14 1.16E-12 1.49E-12 2.04E-14
1.66E-13
res: 4.85E-14 4.92E-14 1.19E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7846E-01 -6.7344E-01 -6.7093E-01 1.2369E-01 1.6177E-01
2.0307E-01 2.7723E-01 2.9564E-01 3.2732E-01 3.7277E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 5.41E-13 7.51E-13 1.42E-13 3.82E-14 1.19E-12 1.33E-12 1.63E-13
1.75E-13
res: 1.01E-13 2.74E-13 5.58E-12
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7780E-01 -6.7397E-01 -6.7141E-01 1.2680E-01 1.6705E-01
1.9970E-01 2.7485E-01 2.9484E-01 3.3157E-01 3.6956E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 5.28E-13 7.62E-13 5.53E-14 3.60E-14 1.17E-12 1.36E-12 5.38E-14
2.27E-13
res: 1.46E-13 1.71E-13 1.06E-12
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7813E-01 -6.7360E-01 -6.7131E-01 1.2078E-01 1.6669E-01
2.0744E-01 2.6867E-01 2.9674E-01 3.2306E-01 3.7696E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 5.43E-13 7.41E-13 2.75E-13 3.92E-14 1.23E-12 4.76E-13 6.82E-13
4.65E-14
res: 1.65E-13 6.77E-13 7.28E-12
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7715E-01 -6.7453E-01 -6.7162E-01 1.2644E-01 1.7507E-01
1.9368E-01 2.7746E-01 2.9093E-01 3.3508E-01 3.7034E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 5.21E-13 7.47E-13 1.98E-13 4.19E-14 1.14E-12 7.04E-13 4.24E-13
1.38E-13
res: 1.64E-13 3.43E-13 1.24E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7728E-01 -6.7416E-01 -6.7173E-01 1.1688E-01 1.7701E-01
2.0509E-01 2.6771E-01 2.9159E-01 3.2242E-01 3.8546E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 5.05E-13 7.46E-13 1.11E-13 6.61E-14 1.09E-12 1.04E-12 1.33E-13
3.05E-13
res: 1.85E-13 2.37E-13 2.25E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.11E-01 1.77E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7741E-01 -6.7376E-01 -6.7191E-01 1.1148E-01 1.7748E-01
2.1530E-01 2.5862E-01 2.9500E-01 3.1223E-01 3.9316E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 5.02E-13 7.33E-13 2.07E-13 6.46E-14 1.09E-12 2.66E-13 7.48E-13
8.90E-14
res: 2.48E-13 2.95E-13 9.71E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7677E-01 -6.7414E-01 -6.7220E-01 1.0793E-01 1.8458E-01
2.1455E-01 2.5921E-01 2.8862E-01 3.1011E-01 4.0735E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 4.77E-13 7.12E-13 1.56E-13 1.13E-13 1.06E-12 5.33E-13 3.35E-13
3.99E-13
res: 2.10E-13 1.82E-13 1.06E-10
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7648E-01 -6.7388E-01 -6.7268E-01 1.0287E-01 1.8815E-01
2.2555E-01 2.4954E-01 2.9039E-01 2.9878E-01 4.2053E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157615 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.041 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.900 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.532 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.035 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 3688
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3884E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00484 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01031 1.00907 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04256 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04256 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08111 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04256 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3884E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 10 -37.005099374121 -6.054E-12 9.421E-05 3.207E-10 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0478564E-01 hartree

At SCF step 10, etot is converged :
for the second time, diff in etot= 6.054E-12 < toldfe= 1.000E-09
forstrnps : usepaw= 1
strhar : before mpi_comm, harstr= 7.831414522345809E-002
7.831414522345814E-002 7.831414522345813E-002 -1.385407088529134E-017
-3.818085713043484E-017 4.687480330105298E-017
strhar : after mpi_comm, harstr= 7.831414522345809E-002
7.831414522345814E-002 7.831414522345813E-002 -1.385407088529134E-017
-3.818085713043484E-017 4.687480330105298E-017
strhar : ehart,ucvol= 9.60836065035211 256.961200500000

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.19324906E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.19324906E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.19324906E-06 sigma(2 1)= 0.00000000E+00

ioarr: writing density data
ioarr: file name is expl.out_TIM0_DEN
ioarr: data written to disk file expl.out_TIM0_DEN

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.689336893357751
Compensation charge over fine fft grid = 0.689339911260442

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.68377 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000 -0.05330
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02330 0.00000 0.00000
-0.05330 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05330 0.00000 0.00000 0.44391 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000 0.44391
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05330 0.00000 0.00000
0.44391 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07486 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07486 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07481 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07486 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
2.00484 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01031 1.00907 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04256 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04256 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08111 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04256 ...
... only 12 components have been written...

Unit cell characteristics :
acell= 8.0100000000E+00 8.0100000000E+00 8.0100000000E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5696120050E+02 Bohr^3
lengths= 6.9368634843E+00 6.9368634843E+00 6.9368634843E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

fconv : at Broyd/MD step 0, gradients have not converged yet.
max grad (force/stress) = 2.1932E-04 > tolmxf= 5.0000E-05 ha/bohr (free
atoms)

BROYDEN STEP NUMBER 1
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 8.0094729622E+00 8.0094729622E+00 8.0094729622E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5691048165E+02 Bohr^3

xred=
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 60.000 => boxcut(ratio)= 2.23264

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= 74.770130 Hartrees makes boxcut=2

ewald : nr and ng are 1 and 25

****** TOTAL Dij in Ha (atom 1) *****
1.68382 -0.45831 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45831 0.12842 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02335 0.00000 0.00000 -0.05324 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02335 0.00000 0.00000 -0.05324
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02335 0.00000 0.00000
-0.05324 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05324 0.00000 0.00000 0.44385 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05324 0.00000 0.00000 0.44385
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05324 0.00000 0.00000
0.44385 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07490 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07490 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07485 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07490 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 7.61E-11 8.58E-09 1.45E-08 1.45E-08 1.01E-09 2.42E-09 2.38E-09
1.70E-09
res: 1.12E-08 8.29E-09 4.41E-06
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.37E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.53E-01
res: 1.11E-10 3.22E-11 5.13E-12 6.03E-12 2.99E-10 8.76E-13 1.05E-12
3.15E-12
res: 1.20E-12 1.34E-12 9.59E-07
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.37E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7128E-01 -6.7098E-01 -6.7098E-01 5.3710E-03 2.3882E-01
2.3882E-01 2.4273E-01 2.8242E-01 2.8242E-01 5.5307E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.03E-10 3.36E-08 1.08E-08 3.85E-09 1.28E-08 2.30E-09 8.91E-09
2.08E-08
res: 9.48E-09 5.79E-09 7.29E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.96E-02 2.30E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
res: 1.12E-10 1.81E-10 6.11E-11 1.04E-11 2.26E-09 1.39E-12 2.27E-11
1.41E-11
res: 1.60E-12 1.24E-12 5.00E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.96E-02 2.30E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7271E-01 -6.7143E-01 -6.7099E-01 1.9577E-02 2.3046E-01
2.3123E-01 2.5403E-01 2.7609E-01 2.8358E-01 5.3432E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.27E-10 1.97E-09 1.38E-09 1.84E-09 4.35E-09 1.98E-08 6.20E-10
3.38E-09
res: 9.20E-10 1.01E-08 2.39E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.62E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.76E-01 2.86E-01 4.75E-01
res: 1.41E-10 2.52E-10 3.21E-11 5.25E-12 7.04E-10 9.06E-11 1.95E-12
2.22E-11
res: 6.78E-12 2.44E-12 3.47E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.62E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.76E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7496E-01 -6.7221E-01 -6.7099E-01 4.6210E-02 2.1235E-01
2.1868E-01 2.7450E-01 2.7648E-01 2.8617E-01 4.7495E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 3.10E-10 1.62E-08 4.01E-09 1.56E-08 3.02E-08 4.13E-08 6.73E-09
1.16E-08
res: 7.61E-08 1.30E-08 3.40E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
res: 1.63E-10 3.49E-10 4.27E-11 1.96E-11 2.67E-10 1.75E-10 4.04E-12
1.40E-11
res: 1.18E-11 2.81E-11 5.84E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7717E-01 -6.7300E-01 -6.7099E-01 8.1148E-02 1.8916E-01
2.0838E-01 2.8014E-01 2.9035E-01 3.0119E-01 4.1396E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 3.47E-10 2.23E-09 3.39E-09 6.90E-09 1.04E-08 9.53E-09 5.33E-09
9.60E-09
res: 7.48E-09 6.85E-09 5.10E-08
ene: -1.35E+00 -6.79E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
res: 1.73E-10 3.12E-10 2.62E-11 8.46E-12 1.51E-10 4.01E-10 3.25E-12
1.88E-11
res: 1.43E-11 1.33E-11 1.53E-10
ene: -1.35E+00 -6.79E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7852E-01 -6.7348E-01 -6.7099E-01 1.1483E-01 1.6743E-01
2.0256E-01 2.8089E-01 2.9413E-01 3.2364E-01 3.7785E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 7.74E-11 1.32E-08 1.27E-08 3.12E-09 7.23E-09 5.76E-09 3.15E-09
5.47E-09
res: 1.30E-08 1.46E-08 9.22E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
res: 1.08E-10 4.81E-11 3.67E-11 7.56E-12 1.35E-09 3.18E-12 7.32E-12
5.96E-12
res: 3.07E-12 1.20E-12 1.98E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7190E-01 -6.7124E-01 -6.7109E-01 1.2550E-02 2.3570E-01
2.3635E-01 2.4704E-01 2.7437E-01 2.8578E-01 5.4502E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 8.01E-11 7.16E-08 1.33E-07 1.34E-07 5.59E-07 6.85E-08 1.08E-07
1.50E-07
res: 2.38E-07 9.50E-08 4.23E-08
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.65E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
res: 1.02E-10 1.30E-10 4.56E-10 1.23E-10 6.95E-08 9.25E-11 2.14E-10
2.28E-11
res: 1.14E-11 1.80E-11 5.28E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.65E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7344E-01 -6.7126E-01 -6.7126E-01 2.6480E-02 2.2558E-01
2.2558E-01 2.6140E-01 2.8026E-01 2.8026E-01 5.3137E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.90E-10 1.46E-09 1.16E-09 1.91E-09 6.00E-09 1.94E-09 7.05E-09
6.65E-09
res: 2.37E-09 3.84E-09 4.05E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.99E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
res: 1.30E-10 2.03E-10 2.51E-11 5.76E-11 8.22E-10 2.70E-11 1.60E-11
3.21E-11
res: 3.23E-12 2.44E-12 8.55E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.99E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7445E-01 -6.7178E-01 -6.7125E-01 3.9866E-02 2.1728E-01
2.1988E-01 2.7123E-01 2.7409E-01 2.8695E-01 5.0417E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.37E-10 2.57E-09 2.46E-09 2.61E-09 4.85E-09 1.42E-08 2.30E-09
1.32E-09
res: 4.14E-09 9.50E-09 5.72E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
res: 1.42E-10 2.59E-10 7.22E-11 1.84E-11 8.61E-10 6.91E-11 1.52E-11
3.09E-12
res: 4.08E-11 6.34E-12 3.31E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7540E-01 -6.7207E-01 -6.7130E-01 5.2698E-02 2.0851E-01
2.1295E-01 2.7915E-01 2.8290E-01 2.8613E-01 4.7463E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 3.01E-10 5.11E-09 2.81E-09 5.11E-09 7.30E-09 2.19E-08 6.89E-09
3.31E-09
res: 1.68E-08 1.44E-08 1.92E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 7.08E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
res: 1.60E-10 3.04E-10 5.21E-11 2.33E-11 6.11E-10 9.35E-11 2.50E-11
1.32E-11
res: 1.10E-11 5.17E-11 4.41E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 7.08E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7633E-01 -6.7268E-01 -6.7136E-01 7.0812E-02 1.9805E-01
2.0842E-01 2.7642E-01 2.9117E-01 2.9526E-01 4.3889E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 3.31E-10 2.95E-08 3.28E-08 2.27E-09 7.28E-08 8.07E-08 5.03E-09
3.32E-08
res: 8.34E-09 2.89E-07 8.50E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.82E-01
ene: 2.91E-01 3.09E-01 4.10E-01
res: 1.69E-10 5.41E-10 1.56E-10 2.15E-11 3.07E-10 1.69E-10 2.06E-11
4.10E-11
res: 1.19E-11 6.11E-11 2.46E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.82E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7715E-01 -6.7304E-01 -6.7133E-01 8.7309E-02 1.8777E-01
2.0298E-01 2.8243E-01 2.9112E-01 3.0859E-01 4.0958E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 3.51E-10 1.60E-09 2.79E-09 3.66E-09 6.59E-09 2.87E-08 3.94E-09
7.03E-09
res: 4.56E-09 1.38E-08 1.24E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.86E-01
res: 1.75E-10 3.05E-10 5.55E-11 2.25E-11 2.59E-10 2.49E-10 2.98E-11
4.92E-11
res: 1.50E-11 6.85E-11 3.59E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7774E-01 -6.7355E-01 -6.7140E-01 1.0675E-01 1.7727E-01
2.0037E-01 2.8045E-01 2.9363E-01 3.2092E-01 3.8551E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 3.65E-10 8.25E-10 7.19E-10 1.05E-09 1.11E-08 1.76E-08 1.05E-09
2.99E-09
res: 7.06E-10 7.84E-09 5.41E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.83E-01
ene: 2.95E-01 3.30E-01 3.71E-01
res: 1.79E-10 2.93E-10 3.43E-11 1.78E-11 1.95E-10 3.69E-10 2.22E-11
3.13E-11
res: 1.44E-11 4.25E-11 1.27E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.83E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7817E-01 -6.7368E-01 -6.7135E-01 1.2121E-01 1.6736E-01
1.9761E-01 2.8341E-01 2.9455E-01 3.3018E-01 3.7063E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 3.66E-10 1.04E-09 1.25E-09 2.22E-09 1.12E-08 1.35E-08 3.11E-09
6.15E-09
res: 7.22E-10 2.57E-09 5.29E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
res: 1.79E-10 2.98E-10 4.15E-11 2.08E-11 1.33E-10 5.29E-10 2.85E-11
6.00E-11
res: 6.90E-12 2.81E-11 3.34E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7826E-01 -6.7390E-01 -6.7141E-01 1.3046E-01 1.6175E-01
1.9744E-01 2.8071E-01 2.9529E-01 3.3419E-01 3.6505E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.75E-10 5.52E-08 1.74E-07 6.34E-08 1.39E-07 8.79E-08 2.71E-08
1.53E-07
res: 1.22E-08 1.79E-07 3.07E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.32E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
res: 1.28E-10 5.89E-10 6.57E-10 1.50E-10 1.90E-08 3.93E-11 5.93E-12
2.15E-11
res: 2.82E-12 9.21E-12 2.42E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.32E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7379E-01 -6.7187E-01 -6.7113E-01 3.3222E-02 2.2329E-01
2.2557E-01 2.6293E-01 2.6916E-01 2.8839E-01 5.0784E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 9.31E-11 6.52E-08 1.10E-07 9.70E-08 2.23E-07 8.30E-08 7.33E-08
2.99E-08
res: 1.30E-07 1.00E-07 6.80E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
res: 1.06E-10 2.09E-10 2.95E-10 1.81E-10 3.27E-08 2.19E-11 1.99E-11
8.43E-12
res: 1.27E-11 9.69E-12 2.14E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7284E-01 -6.7172E-01 -6.7148E-01 2.6507E-02 2.3209E-01
2.3261E-01 2.5362E-01 2.6065E-01 2.9108E-01 5.3551E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 3.64E-10 9.71E-10 1.21E-09 1.21E-09 3.50E-09 2.56E-09 2.56E-09
3.92E-09
res: 3.92E-09 7.37E-09 1.35E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.52E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
res: 1.81E-10 3.53E-10 2.90E-11 2.90E-11 3.08E-10 4.05E-11 4.05E-11
1.63E-11
res: 1.63E-11 5.95E-11 2.61E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.52E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7606E-01 -6.7188E-01 -6.7188E-01 6.5173E-02 2.0372E-01
2.0372E-01 2.8503E-01 2.8503E-01 2.9474E-01 4.6582E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 3.51E-10 1.35E-08 1.75E-08 1.81E-08 3.33E-08 3.10E-08 1.83E-08
7.45E-09
res: 3.58E-08 5.87E-08 1.70E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.82E-01
ene: 2.91E-01 3.08E-01 4.26E-01
res: 1.76E-10 3.98E-10 1.47E-10 1.06E-10 8.57E-10 7.48E-11 5.15E-11
4.22E-11
res: 4.16E-11 6.92E-11 6.02E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.82E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7672E-01 -6.7270E-01 -6.7175E-01 8.2648E-02 1.9344E-01
2.0001E-01 2.8248E-01 2.9104E-01 3.0760E-01 4.2592E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 3.57E-10 1.48E-09 3.69E-10 3.97E-10 5.94E-09 1.62E-09 6.63E-09
5.30E-10
res: 1.69E-09 8.28E-09 1.79E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
res: 1.77E-10 3.14E-10 7.91E-11 1.71E-11 2.80E-10 1.04E-10 8.15E-11
8.29E-12
res: 1.36E-11 8.07E-11 3.43E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7719E-01 -6.7368E-01 -6.7171E-01 1.0369E-01 1.8366E-01
1.9735E-01 2.7938E-01 2.9322E-01 3.2074E-01 3.9301E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 3.71E-10 7.08E-10 6.40E-10 1.86E-09 5.75E-09 5.28E-09 1.81E-09
1.60E-09
res: 3.62E-09 1.03E-08 4.45E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
res: 1.83E-10 3.13E-10 5.80E-11 4.14E-11 2.88E-10 1.30E-10 5.25E-11
2.71E-11
res: 2.39E-11 8.12E-11 6.02E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7712E-01 -6.7303E-01 -6.7198E-01 9.8897E-02 1.8604E-01
1.9429E-01 2.8685E-01 2.9183E-01 3.2087E-01 3.9822E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 3.76E-10 3.65E-09 6.08E-09 4.36E-09 7.69E-09 2.87E-08 5.70E-09
4.35E-09
res: 5.24E-09 3.20E-08 2.38E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
res: 1.84E-10 3.18E-10 1.02E-10 4.48E-11 3.02E-10 2.10E-10 7.06E-11
4.46E-11
res: 2.03E-11 1.11E-10 8.51E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7738E-01 -6.7380E-01 -6.7192E-01 1.1785E-01 1.7693E-01
1.9155E-01 2.8586E-01 2.9394E-01 3.3314E-01 3.7205E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 3.78E-10 2.01E-07 3.74E-07 1.59E-07 1.48E-07 2.16E-06 4.02E-07
8.55E-08
res: 1.46E-07 3.81E-07 2.45E-06
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.38E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.93E-01 3.45E-01 3.55E-01
res: 1.83E-10 2.56E-09 2.18E-09 6.23E-10 2.39E-10 2.88E-10 1.56E-10
3.58E-11
res: 3.57E-11 3.49E-09 2.58E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.38E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.93E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7739E-01 -6.7470E-01 -6.7184E-01 1.3750E-01 1.6830E-01
1.8836E-01 2.8329E-01 2.9343E-01 3.4483E-01 3.5536E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 3.87E-10 2.76E-08 3.56E-08 5.58E-08 1.34E-07 3.11E-07 1.11E-08
8.96E-08
res: 1.59E-08 7.75E-08 7.30E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
res: 1.88E-10 6.02E-10 2.81E-10 2.74E-10 3.13E-10 6.42E-10 5.47E-11
5.47E-10
res: 1.04E-11 2.02E-10 1.91E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7753E-01 -6.7399E-01 -6.7204E-01 1.3273E-01 1.6796E-01
1.8954E-01 2.8788E-01 2.9517E-01 3.4227E-01 3.5592E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 3.86E-10 8.86E-10 2.38E-09 1.85E-09 7.86E-09 3.18E-08 2.73E-09
6.87E-09
res: 4.39E-10 6.08E-09 5.33E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.88E-01
2.86E-01
ene: 2.95E-01 3.47E-01 3.50E-01
res: 1.88E-10 2.85E-10 9.81E-11 3.94E-11 1.82E-10 4.52E-10 6.91E-11
1.02E-10
res: 3.10E-12 6.59E-11 7.36E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.88E-01
2.86E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7752E-01 -6.7435E-01 -6.7197E-01 1.4270E-01 1.6208E-01
1.8848E-01 2.8645E-01 2.9527E-01 3.4687E-01 3.4994E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.78E-10 3.81E-09 5.19E-09 2.87E-09 6.22E-09 2.91E-08 1.60E-09
7.75E-09
res: 1.54E-08 1.58E-08 9.99E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 6.46E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
res: 1.54E-10 2.84E-10 4.80E-11 8.93E-12 5.46E-10 1.05E-10 6.14E-12
1.62E-11
res: 2.93E-11 1.23E-11 1.01E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 6.46E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7610E-01 -6.7270E-01 -6.7113E-01 6.4590E-02 2.0097E-01
2.1425E-01 2.7279E-01 2.8721E-01 2.9116E-01 4.4240E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.73E-10 1.79E-09 1.78E-09 1.60E-09 4.05E-09 4.11E-09 7.02E-09
2.71E-09
res: 4.97E-09 3.37E-09 2.82E-08
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
res: 1.52E-10 2.71E-10 4.22E-11 2.20E-11 4.39E-10 4.91E-11 3.06E-11
5.62E-12
res: 3.86E-11 4.41E-12 6.55E-10
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7550E-01 -6.7252E-01 -6.7145E-01 5.8895E-02 2.0711E-01
2.1619E-01 2.6676E-01 2.8227E-01 2.9292E-01 4.6452E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.50E-10 2.52E-09 2.30E-09 2.64E-09 4.98E-09 1.25E-08 2.96E-09
3.42E-09
res: 5.88E-09 5.29E-09 2.22E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.72E-01 5.27E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
res: 1.46E-10 2.63E-10 3.94E-11 1.75E-11 6.22E-10 5.97E-11 1.74E-11
8.81E-12
res: 2.26E-11 7.57E-12 3.33E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.72E-01 5.27E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7493E-01 -6.7250E-01 -6.7153E-01 5.2659E-02 2.1335E-01
2.2268E-01 2.5962E-01 2.7332E-01 2.9387E-01 4.7417E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.45E-10 2.33E-09 1.79E-09 2.11E-09 5.58E-09 3.03E-09 5.26E-09
3.58E-09
res: 2.19E-09 1.36E-09 1.76E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.64E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.62E-01 2.96E-01 5.03E-01
res: 1.45E-10 2.43E-10 3.60E-11 2.99E-11 6.58E-10 2.85E-11 3.31E-11
8.60E-12
res: 9.28E-12 4.06E-12 2.86E-08
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.64E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.62E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7393E-01 -6.7240E-01 -6.7208E-01 4.6427E-02 2.2531E-01
2.3082E-01 2.4658E-01 2.6248E-01 2.9551E-01 5.0254E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 3.84E-10 5.79E-10 1.08E-09 1.08E-09 9.10E-09 1.51E-09 1.51E-09
9.08E-10
res: 9.08E-10 8.82E-09 1.43E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
res: 1.89E-10 3.11E-10 6.57E-11 6.57E-11 2.85E-10 9.31E-11 9.31E-11
2.84E-11
res: 2.84E-11 9.44E-11 3.08E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7710E-01 -6.7288E-01 -6.7288E-01 1.1446E-01 1.8479E-01
1.8479E-01 2.9184E-01 2.9184E-01 3.3459E-01 3.7586E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 3.86E-10 1.19E-08 1.49E-08 1.87E-08 2.28E-08 4.69E-08 3.85E-08
6.64E-09
res: 1.42E-09 1.21E-08 3.93E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.94E-01 3.47E-01 3.53E-01
res: 1.89E-10 4.59E-10 1.83E-10 1.31E-10 3.40E-10 1.40E-10 1.21E-10
2.01E-11
res: 2.14E-11 2.04E-10 6.04E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.94E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7701E-01 -6.7396E-01 -6.7259E-01 1.3201E-01 1.7622E-01
1.8317E-01 2.9112E-01 2.9448E-01 3.4698E-01 3.5254E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 3.83E-10 2.65E-09 8.57E-10 2.56E-09 1.46E-08 3.84E-09 1.23E-08
5.50E-10
res: 2.31E-09 7.27E-08 8.45E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
res: 1.88E-10 2.97E-10 1.39E-10 5.42E-11 2.76E-10 1.94E-10 1.64E-10
8.89E-12
res: 1.47E-11 2.01E-10 5.20E-09
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7673E-01 -6.7511E-01 -6.7225E-01 1.4968E-01 1.6947E-01
1.7813E-01 2.9023E-01 2.9367E-01 3.3914E-01 3.5903E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 3.75E-10 5.68E-10 5.39E-10 1.51E-09 3.55E-09 1.77E-08 7.62E-09
9.51E-10
res: 7.78E-10 2.17E-08 1.09E-08
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
res: 1.83E-10 2.73E-10 1.81E-10 3.59E-11 2.82E-10 4.43E-10 7.85E-11
1.00E-11
res: 8.13E-11 1.57E-10 1.40E-10
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7622E-01 -6.7622E-01 -6.7199E-01 1.6474E-01 1.6474E-01
1.6962E-01 2.9010E-01 2.9010E-01 3.3835E-01 3.7355E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 3.91E-10 1.96E-09 1.21E-09 3.55E-09 1.38E-08 9.08E-09 1.99E-09
1.62E-09
res: 4.41E-10 3.10E-08 9.51E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
res: 1.92E-10 2.96E-10 1.16E-10 8.51E-11 2.66E-10 2.26E-10 1.02E-10
4.72E-11
res: 4.83E-12 1.56E-09 2.96E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7671E-01 -6.7422E-01 -6.7299E-01 1.4651E-01 1.7018E-01
1.8072E-01 2.9288E-01 2.9571E-01 3.3595E-01 3.5800E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 3.91E-10 6.87E-09 4.75E-09 6.27E-09 1.67E-08 2.30E-07 4.89E-09
4.03E-09
res: 1.83E-09 8.40E-08 9.04E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
res: 1.92E-10 3.45E-10 1.41E-10 7.80E-11 1.94E-10 3.91E-10 1.27E-10
5.76E-11
res: 1.27E-12 5.91E-10 7.88E-09
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7651E-01 -6.7486E-01 -6.7273E-01 1.5748E-01 1.6365E-01
1.7864E-01 2.9238E-01 2.9555E-01 3.3092E-01 3.6387E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 3.32E-10 1.33E-09 8.35E-10 2.08E-09 6.42E-09 2.06E-08 1.38E-09
5.13E-09
res: 4.62E-09 4.68E-09 3.26E-08
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
res: 1.68E-10 3.00E-10 2.65E-11 7.38E-12 2.29E-10 2.63E-10 6.77E-12
3.51E-11
res: 1.94E-11 2.48E-11 3.94E-10
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7795E-01 -6.7337E-01 -6.7112E-01 1.0070E-01 1.7774E-01
2.0601E-01 2.7713E-01 2.9357E-01 3.1370E-01 3.9175E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 3.32E-10 1.97E-08 2.14E-07 6.45E-09 1.56E-08 1.83E-07 1.15E-07
4.57E-08
res: 5.79E-08 1.20E-07 7.83E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
res: 1.68E-10 4.49E-10 1.09E-09 2.63E-11 2.88E-10 1.62E-10 5.67E-11
2.54E-11
res: 2.24E-11 7.56E-11 5.42E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7707E-01 -6.7348E-01 -6.7156E-01 9.2849E-02 1.8738E-01
2.0625E-01 2.7168E-01 2.9316E-01 3.0854E-01 4.0824E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 3.11E-10 2.97E-08 1.31E-08 4.89E-08 4.13E-08 1.58E-07 2.12E-08
3.51E-08
res: 7.06E-08 8.08E-08 8.52E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.70E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
res: 1.61E-10 4.95E-10 1.11E-10 1.03E-10 3.09E-10 1.56E-10 2.09E-11
3.00E-11
res: 1.60E-11 3.40E-11 1.62E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.70E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7703E-01 -6.7330E-01 -6.7152E-01 8.7014E-02 1.8934E-01
2.1306E-01 2.6629E-01 2.9395E-01 3.0014E-01 4.1460E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 3.10E-10 1.92E-08 9.98E-09 9.67E-09 5.34E-08 2.67E-08 1.12E-08
3.50E-09
res: 2.52E-08 3.01E-08 2.34E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.23E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
res: 1.61E-10 4.02E-10 1.29E-10 6.44E-11 4.90E-10 6.52E-11 5.71E-11
1.40E-11
res: 2.40E-11 3.92E-11 2.79E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.23E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7638E-01 -6.7339E-01 -6.7185E-01 8.2260E-02 1.9601E-01
2.1478E-01 2.6095E-01 2.9094E-01 2.9781E-01 4.3192E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.89E-10 6.72E-09 1.02E-08 9.62E-09 9.67E-09 2.24E-08 1.35E-08
1.32E-08
res: 3.82E-08 9.58E-09 6.14E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.66E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
res: 1.54E-10 3.06E-10 8.42E-11 4.53E-11 4.23E-10 7.72E-11 3.68E-11
2.84E-11
res: 2.86E-11 1.38E-11 3.83E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.66E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7593E-01 -6.7325E-01 -6.7214E-01 7.6581E-02 2.0142E-01
2.2262E-01 2.5260E-01 2.8464E-01 2.9522E-01 4.4422E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.83E-10 3.75E-09 4.25E-09 7.42E-09 8.12E-09 2.87E-09 1.27E-08
1.42E-08
res: 3.26E-09 2.67E-09 5.36E-07
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.10E-02 2.12E-01 2.32E-01
2.40E-01
ene: 2.73E-01 2.95E-01 4.73E-01
res: 1.51E-10 2.69E-10 6.38E-11 5.48E-11 5.44E-10 2.29E-11 5.73E-11
4.40E-11
res: 1.17E-11 1.45E-11 1.19E-09
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.10E-02 2.12E-01 2.32E-01
2.40E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7498E-01 -6.7322E-01 -6.7283E-01 7.0990E-02 2.1202E-01
2.3152E-01 2.4048E-01 2.7320E-01 2.9535E-01 4.7277E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 3.89E-10 5.58E-10 1.13E-09 1.13E-09 3.08E-08 2.14E-09 2.14E-09
1.63E-10
res: 1.63E-10 6.14E-09 1.95E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
res: 1.93E-10 2.66E-10 1.15E-10 1.15E-10 2.85E-10 1.62E-10 1.62E-10
3.25E-12
res: 3.24E-12 2.13E-10 4.39E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7592E-01 -6.7414E-01 -6.7414E-01 1.5865E-01 1.7293E-01
1.7293E-01 2.9596E-01 2.9596E-01 3.1992E-01 3.7320E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 3.90E-10 6.50E-10 6.09E-10 5.05E-10 4.25E-09 1.95E-08 2.28E-09
1.64E-10
res: 1.63E-10 9.51E-09 1.32E-08
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.74E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
res: 1.93E-10 2.49E-10 1.59E-10 9.15E-11 2.57E-10 3.95E-10 1.42E-10
5.39E-13
res: 1.12E-12 2.80E-10 7.53E-10
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.74E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7535E-01 -6.7535E-01 -6.7356E-01 1.6716E-01 1.6716E-01
1.7117E-01 2.9587E-01 2.9587E-01 3.1791E-01 3.8382E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 3.49E-10 1.09E-09 1.54E-09 1.71E-09 1.26E-08 4.57E-09 1.36E-09
9.41E-09
res: 1.03E-09 1.05E-09 2.55E-08
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
res: 1.73E-10 2.99E-10 9.60E-12 7.21E-12 9.18E-11 4.73E-10 6.58E-12
4.29E-11
res: 1.14E-11 3.57E-12 1.86E-10
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7865E-01 -6.7362E-01 -6.7112E-01 1.2373E-01 1.6186E-01
2.0304E-01 2.7716E-01 2.9554E-01 3.2720E-01 3.7273E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 3.57E-10 1.05E-08 2.11E-08 6.64E-09 1.28E-08 7.13E-08 2.45E-08
4.57E-08
res: 7.99E-09 9.02E-08 4.28E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.31E-01 3.70E-01
res: 1.75E-10 4.16E-10 1.40E-10 4.05E-11 2.08E-10 3.35E-10 4.77E-11
1.65E-10
res: 3.41E-11 1.46E-10 7.75E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.31E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7798E-01 -6.7416E-01 -6.7159E-01 1.2685E-01 1.6711E-01
1.9967E-01 2.7479E-01 2.9475E-01 3.3148E-01 3.6955E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 3.40E-10 5.79E-09 1.01E-08 1.05E-08 1.14E-08 1.47E-08 1.22E-08
4.72E-08
res: 7.42E-09 3.87E-08 1.28E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
res: 1.68E-10 3.53E-10 6.47E-11 3.01E-11 1.87E-10 3.55E-10 1.76E-11
4.10E-11
res: 3.95E-11 5.84E-11 3.43E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7832E-01 -6.7379E-01 -6.7150E-01 1.2083E-01 1.6676E-01
2.0741E-01 2.6861E-01 2.9666E-01 3.2296E-01 3.7693E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 3.57E-10 5.29E-09 5.90E-09 4.98E-09 1.08E-08 2.80E-08 1.23E-08
5.85E-09
res: 3.98E-09 8.05E-09 5.68E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.27E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
res: 1.75E-10 3.54E-10 1.42E-10 3.98E-11 2.65E-10 1.39E-10 1.14E-10
1.81E-11
res: 1.59E-11 8.57E-11 2.01E-10
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.27E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7734E-01 -6.7472E-01 -6.7181E-01 1.2651E-01 1.7509E-01
1.9368E-01 2.7738E-01 2.9085E-01 3.3500E-01 3.7037E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 3.39E-10 2.92E-09 3.27E-09 4.16E-09 7.45E-09 2.30E-08 1.21E-08
5.43E-09
res: 8.44E-09 1.48E-08 1.66E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.85E-01
res: 1.68E-10 3.24E-10 9.80E-11 3.15E-11 2.90E-10 1.70E-10 7.03E-11
2.50E-11
res: 7.07E-11 1.43E-10 7.99E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7747E-01 -6.7435E-01 -6.7192E-01 1.1695E-01 1.7704E-01
2.0508E-01 2.6765E-01 2.9151E-01 3.2234E-01 3.8547E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 3.21E-10 2.12E-09 1.83E-09 2.46E-09 6.90E-09 2.08E-08 6.06E-09
9.41E-09
res: 4.17E-09 1.45E-08 1.33E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
res: 1.60E-10 3.12E-10 5.46E-11 3.03E-11 2.93E-10 1.94E-10 3.67E-11
3.51E-11
res: 5.70E-11 4.07E-11 3.11E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7760E-01 -6.7395E-01 -6.7210E-01 1.1155E-01 1.7751E-01
2.1527E-01 2.5857E-01 2.9493E-01 3.1213E-01 3.9316E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 3.21E-10 1.46E-09 2.99E-09 2.78E-09 6.99E-09 6.16E-09 1.27E-08
7.61E-09
res: 4.84E-09 6.83E-09 2.49E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
res: 1.60E-10 3.10E-10 9.77E-11 3.67E-11 2.96E-10 7.44E-11 8.35E-11
5.56E-11
res: 2.23E-11 5.41E-11 2.55E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7695E-01 -6.7433E-01 -6.7239E-01 1.0801E-01 1.8459E-01
2.1453E-01 2.5916E-01 2.8855E-01 3.1003E-01 4.0738E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.98E-10 1.33E-09 1.05E-09 1.03E-09 5.33E-09 7.54E-09 5.17E-09
5.72E-09
res: 6.36E-09 9.03E-09 6.99E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.49E-01
ene: 2.90E-01 2.99E-01 4.21E-01
res: 1.51E-10 3.03E-10 6.78E-11 4.95E-11 3.22E-10 7.80E-11 6.27E-11
6.24E-11
res: 4.90E-11 4.81E-11 6.61E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.49E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7667E-01 -6.7407E-01 -6.7287E-01 1.0295E-01 1.8816E-01
2.2552E-01 2.4950E-01 2.9032E-01 2.9870E-01 4.2055E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157652 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.038 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.024 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.098 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.901 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.528 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.033 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 4062
Total charge density [el/Bohr^3]
, Maximum= 6.3951E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3882E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00473 0.00993 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00993 1.00965 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99798 0.00000 0.00000 0.00309 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99798 0.00000 0.00000 0.00309
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99798 0.00000 0.00000
0.00309 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00309 0.00000 0.00000 0.00483 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00309 0.00000 0.00000 0.00483
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00309 0.00000 0.00000
0.00483 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04266 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04266 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08132 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04266 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6363E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3882E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 1 -37.005099725608 -3.701E+01 4.499E-05 8.254E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0478566E-01 hartree

Simple mixing update:
residual square of the potential : 1.599804972089465E-010

****** TOTAL Dij in Ha (atom 1) *****
1.68376 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000
-0.05331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000
0.44393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07485 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07485 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07481 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07485 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 2.61E-09 1.54E-10 6.06E-11 4.14E-11 3.65E-09 6.48E-10 1.26E-10
6.66E-11
res: 2.11E-10 1.04E-09 2.22E-06
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.32E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
res: 3.57E-13 3.73E-15 1.86E-15 2.36E-15 1.29E-11 6.33E-14 6.74E-14
1.69E-15
res: 3.88E-13 3.81E-13 4.84E-07
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.32E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7107E-01 -6.7078E-01 -6.7078E-01 5.3233E-03 2.3891E-01
2.3891E-01 2.4282E-01 2.8252E-01 2.8252E-01 5.5300E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 2.56E-09 1.56E-09 4.21E-10 4.99E-11 4.91E-09 9.88E-11 7.27E-09
3.32E-10
res: 3.29E-09 4.81E-10 1.26E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
res: 3.82E-13 2.88E-14 1.53E-14 2.38E-15 1.53E-11 2.20E-14 4.73E-12
5.11E-14
res: 6.07E-13 2.94E-13 1.15E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7251E-01 -6.7123E-01 -6.7078E-01 1.9530E-02 2.3054E-01
2.3130E-01 2.5413E-01 2.7619E-01 2.8368E-01 5.3432E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.93E-09 4.02E-09 4.31E-10 6.55E-11 5.05E-09 1.25E-08 8.91E-11
8.22E-10
res: 3.45E-10 1.09E-09 1.44E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.62E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
res: 6.01E-13 6.63E-13 2.06E-14 2.84E-15 1.36E-11 1.74E-12 5.38E-14
4.39E-13
res: 3.31E-13 5.07E-13 1.76E-11
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.62E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7476E-01 -6.7201E-01 -6.7078E-01 4.6165E-02 2.1239E-01
2.1875E-01 2.7461E-01 2.7659E-01 2.8628E-01 4.7499E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 3.17E-09 5.08E-09 4.21E-10 6.99E-11 6.57E-09 1.38E-08 9.52E-11
4.36E-10
res: 1.69E-09 1.54E-09 1.09E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
res: 8.44E-13 4.88E-13 2.16E-14 3.55E-15 1.97E-11 3.30E-12 6.75E-14
5.54E-13
res: 9.90E-13 8.15E-13 5.96E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7697E-01 -6.7279E-01 -6.7078E-01 8.1109E-02 1.8917E-01
2.0844E-01 2.8025E-01 2.9047E-01 3.0131E-01 4.1403E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 3.28E-09 5.51E-09 1.73E-10 5.63E-11 1.01E-08 1.13E-08 9.84E-11
8.33E-10
res: 3.34E-10 1.91E-09 7.26E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
res: 9.85E-13 3.97E-13 9.21E-15 3.19E-15 2.69E-11 2.33E-11 6.31E-14
1.47E-12
res: 2.31E-12 1.22E-12 8.65E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7832E-01 -6.7328E-01 -6.7079E-01 1.1481E-01 1.6740E-01
2.0262E-01 2.8100E-01 2.9425E-01 3.2378E-01 3.7794E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 2.53E-09 4.25E-10 2.57E-10 7.59E-11 4.38E-09 1.32E-10 1.58E-09
1.20E-10
res: 5.48E-09 1.96E-10 1.54E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
res: 3.50E-13 1.07E-14 6.84E-15 2.54E-15 1.47E-11 4.37E-14 3.02E-13
6.19E-14
res: 7.98E-13 3.71E-13 6.06E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7170E-01 -6.7103E-01 -6.7089E-01 1.2503E-02 2.3578E-01
2.3643E-01 2.4714E-01 2.7447E-01 2.8589E-01 5.4498E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 2.37E-09 1.07E-09 1.07E-09 4.46E-10 2.69E-08 5.54E-09 1.77E-09
5.26E-10
res: 1.18E-09 2.74E-09 1.48E-08
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
res: 3.31E-13 1.93E-14 1.25E-14 3.36E-14 6.08E-11 5.16E-13 1.26E-12
1.95E-13
res: 1.17E-12 1.59E-12 1.21E-11
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7324E-01 -6.7106E-01 -6.7106E-01 2.6434E-02 2.2565E-01
2.2565E-01 2.6150E-01 2.8037E-01 2.8037E-01 5.3136E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 2.78E-09 3.21E-09 3.69E-10 7.67E-10 4.90E-09 7.43E-10 5.20E-09
1.93E-09
res: 5.06E-10 1.42E-09 1.89E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
res: 5.23E-13 7.43E-13 1.96E-14 2.45E-14 1.38E-11 3.23E-14 6.69E-13
6.39E-13
res: 1.23E-12 1.09E-12 4.05E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7425E-01 -6.7158E-01 -6.7104E-01 3.9821E-02 2.1733E-01
2.1995E-01 2.7133E-01 2.7419E-01 2.8706E-01 5.0414E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.91E-09 4.02E-09 8.93E-10 2.20E-10 5.31E-09 9.20E-09 4.00E-10
7.89E-10
res: 2.26E-09 9.98E-10 1.47E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
res: 6.31E-13 7.55E-13 2.48E-14 1.21E-14 1.43E-11 2.59E-12 2.16E-13
1.94E-12
res: 4.92E-13 9.77E-13 9.47E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7520E-01 -6.7186E-01 -6.7109E-01 5.2654E-02 2.0855E-01
2.1301E-01 2.7926E-01 2.8301E-01 2.8625E-01 4.7466E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 3.15E-09 4.79E-09 7.46E-10 2.43E-10 5.98E-09 7.02E-09 1.74E-09
3.69E-10
res: 9.07E-10 3.29E-09 1.34E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.08E-02 1.98E-01 2.08E-01
2.77E-01
ene: 2.91E-01 2.95E-01 4.39E-01
res: 8.27E-13 6.40E-13 2.68E-14 1.32E-14 1.58E-11 4.09E-12 2.38E-13
3.30E-12
res: 1.61E-12 5.85E-12 9.21E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.08E-02 1.98E-01 2.08E-01
2.77E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7613E-01 -6.7248E-01 -6.7115E-01 7.0770E-02 1.9808E-01
2.0848E-01 2.7653E-01 2.9129E-01 2.9537E-01 4.3893E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 3.26E-09 5.16E-09 6.75E-10 2.77E-10 6.85E-09 1.03E-08 4.76E-10
3.10E-10
res: 1.29E-09 3.73E-09 1.21E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
res: 9.41E-13 5.70E-13 2.53E-14 1.57E-14 1.95E-11 8.90E-12 2.46E-13
2.86E-12
res: 2.30E-12 5.94E-12 2.62E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7695E-01 -6.7284E-01 -6.7112E-01 8.7271E-02 1.8779E-01
2.0303E-01 2.8255E-01 2.9124E-01 3.0871E-01 4.0963E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 3.32E-09 5.32E-09 7.57E-10 2.66E-10 8.32E-09 1.07E-08 8.97E-10
9.10E-10
res: 5.84E-10 4.08E-09 1.14E-08
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
res: 1.02E-12 4.57E-13 3.04E-14 1.49E-14 2.56E-11 7.92E-12 1.30E-13
1.25E-11
res: 3.46E-12 2.48E-11 3.49E-10
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7754E-01 -6.7335E-01 -6.7120E-01 1.0671E-01 1.7727E-01
2.0042E-01 2.8056E-01 2.9375E-01 3.2104E-01 3.8558E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 3.38E-09 5.41E-09 5.66E-10 3.04E-10 9.45E-09 1.22E-08 5.16E-10
9.24E-10
res: 1.95E-10 3.11E-09 1.02E-08
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.30E-01 3.71E-01
res: 1.04E-12 4.00E-13 2.69E-14 1.71E-14 2.49E-11 3.44E-12 2.23E-13
7.28E-12
res: 3.78E-12 1.66E-11 6.11E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7797E-01 -6.7348E-01 -6.7115E-01 1.2119E-01 1.6733E-01
1.9766E-01 2.8352E-01 2.9468E-01 3.3032E-01 3.7070E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 3.37E-09 5.43E-09 6.34E-10 2.91E-10 9.10E-09 1.04E-08 6.75E-10
1.33E-09
res: 2.71E-10 1.78E-09 1.04E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
res: 1.05E-12 3.53E-13 2.99E-14 1.64E-14 3.10E-12 1.22E-11 3.33E-13
1.90E-11
res: 2.39E-14 1.82E-13 1.89E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7806E-01 -6.7370E-01 -6.7121E-01 1.3045E-01 1.6171E-01
1.9748E-01 2.8081E-01 2.9542E-01 3.3433E-01 3.6514E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 2.78E-09 3.12E-09 4.52E-10 1.13E-10 1.02E-08 9.27E-09 6.70E-10
6.31E-10
res: 9.60E-10 9.54E-10 5.47E-08
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.32E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.89E-01 5.08E-01
res: 5.18E-13 7.81E-13 2.16E-14 4.93E-15 2.30E-11 3.17E-12 4.80E-13
2.18E-13
res: 8.97E-13 1.49E-12 7.61E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.32E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7359E-01 -6.7167E-01 -6.7093E-01 3.3176E-02 2.2335E-01
2.2564E-01 2.6303E-01 2.6925E-01 2.8850E-01 5.0786E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 2.40E-09 1.02E-09 6.14E-10 2.06E-10 1.53E-08 4.39E-09 4.94E-10
2.00E-10
res: 8.02E-09 4.27E-10 1.66E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.35E-01
res: 3.39E-13 1.94E-14 2.26E-14 1.07E-14 3.85E-11 8.60E-13 1.86E-13
2.68E-13
res: 1.40E-12 1.34E-12 1.01E-05
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7264E-01 -6.7152E-01 -6.7127E-01 2.6461E-02 2.3216E-01
2.3269E-01 2.5371E-01 2.6073E-01 2.9120E-01 5.3535E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 3.49E-09 5.65E-09 5.09E-10 5.09E-10 5.64E-09 9.32E-10 9.32E-10
6.04E-10
res: 6.04E-10 5.30E-09 2.42E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
res: 9.39E-13 4.50E-13 2.55E-14 2.55E-14 1.45E-11 5.95E-13 5.95E-13
2.10E-12
res: 2.10E-12 2.06E-13 8.43E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7586E-01 -6.7168E-01 -6.7168E-01 6.5131E-02 2.0377E-01
2.0377E-01 2.8515E-01 2.8515E-01 2.9484E-01 4.6584E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 3.39E-09 5.31E-09 9.09E-10 4.71E-10 6.57E-09 1.72E-09 3.05E-09
3.21E-10
res: 6.76E-10 5.15E-09 1.24E-08
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
res: 9.70E-13 5.59E-13 3.70E-14 2.07E-14 1.68E-11 1.07E-12 9.22E-13
5.73E-12
res: 1.81E-12 1.42E-11 5.33E-11
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7652E-01 -6.7250E-01 -6.7155E-01 8.2607E-02 1.9347E-01
2.0005E-01 2.8259E-01 2.9116E-01 3.0771E-01 4.2594E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 3.38E-09 5.28E-09 1.39E-09 3.00E-10 7.97E-09 2.59E-09 4.67E-09
2.04E-10
res: 7.73E-10 4.74E-09 1.16E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
res: 9.93E-13 4.92E-13 4.20E-14 1.62E-14 2.18E-11 1.58E-12 1.78E-12
3.86E-12
res: 2.61E-12 1.64E-11 3.31E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7699E-01 -6.7347E-01 -6.7151E-01 1.0365E-01 1.8368E-01
1.9738E-01 2.7948E-01 2.9334E-01 3.2086E-01 3.9304E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 3.48E-09 5.40E-09 1.02E-09 6.59E-10 7.60E-09 4.59E-09 1.17E-09
2.74E-10
res: 6.11E-10 5.90E-09 1.44E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
res: 1.06E-12 4.57E-13 3.47E-14 3.07E-14 1.99E-11 2.99E-12 5.76E-13
8.37E-12
res: 4.25E-12 2.89E-11 1.01E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7692E-01 -6.7283E-01 -6.7177E-01 9.8859E-02 1.8606E-01
1.9433E-01 2.8697E-01 2.9195E-01 3.2099E-01 3.9824E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 3.49E-09 5.31E-09 1.38E-09 5.67E-10 9.10E-09 6.04E-09 2.21E-09
4.40E-10
res: 4.79E-10 5.53E-09 1.22E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
res: 1.07E-12 4.48E-13 4.17E-14 2.88E-14 4.58E-12 3.15E-12 3.09E-13
1.40E-11
res: 3.85E-12 8.26E-11 6.27E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7718E-01 -6.7359E-01 -6.7172E-01 1.1782E-01 1.7694E-01
1.9159E-01 2.8597E-01 2.9406E-01 3.3326E-01 3.7209E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 3.44E-09 5.31E-09 1.91E-09 4.16E-10 1.03E-08 8.85E-09 3.45E-09
6.96E-10
res: 6.16E-10 4.56E-09 1.03E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
res: 1.07E-12 7.55E-13 4.58E-14 2.58E-14 1.57E-11 3.01E-12 1.04E-12
1.12E-11
res: 1.10E-11 1.69E-10 8.81E-10
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7719E-01 -6.7450E-01 -6.7164E-01 1.3748E-01 1.6829E-01
1.8838E-01 2.8340E-01 2.9355E-01 3.4495E-01 3.5540E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 3.54E-09 5.27E-09 1.28E-09 7.51E-10 9.64E-09 1.10E-08 1.30E-09
9.19E-10
res: 7.70E-11 4.98E-09 9.75E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
res: 1.07E-12 4.62E-13 4.19E-14 3.51E-14 1.04E-11 4.45E-12 4.69E-13
1.89E-11
res: 3.54E-12 1.33E-10 1.21E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7733E-01 -6.7379E-01 -6.7183E-01 1.3271E-01 1.6795E-01
1.8958E-01 2.8800E-01 2.9530E-01 3.4240E-01 3.5596E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 3.52E-09 5.18E-09 1.50E-09 6.34E-10 6.37E-09 1.29E-08 1.62E-09
1.13E-09
res: 1.27E-10 4.11E-09 9.16E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
res: 1.07E-12 3.89E-13 4.38E-14 3.21E-14 2.80E-12 2.12E-11 7.60E-13
3.30E-11
res: 1.70E-14 3.12E-13 4.37E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7732E-01 -6.7415E-01 -6.7176E-01 1.4270E-01 1.6205E-01
1.8851E-01 2.8656E-01 2.9539E-01 3.4700E-01 3.4999E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 3.07E-09 4.65E-09 4.77E-10 1.11E-10 5.69E-09 1.21E-08 2.95E-10
6.12E-10
res: 1.18E-09 1.01E-09 1.33E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.45E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
res: 7.40E-13 5.75E-13 2.27E-14 4.51E-15 1.53E-11 4.69E-12 6.49E-14
2.31E-12
res: 1.07E-12 1.72E-12 8.13E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.45E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7590E-01 -6.7250E-01 -6.7092E-01 6.4547E-02 2.0100E-01
2.1431E-01 2.7289E-01 2.8732E-01 2.9127E-01 4.4245E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 3.06E-09 4.37E-09 6.47E-10 3.10E-10 5.40E-09 1.12E-09 4.81E-09
3.09E-10
res: 2.66E-09 4.95E-10 1.32E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
res: 7.01E-13 6.83E-13 2.92E-14 1.35E-14 1.38E-11 7.69E-13 8.13E-13
2.19E-12
res: 1.67E-12 7.13E-13 1.70E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7530E-01 -6.7231E-01 -6.7125E-01 5.8851E-02 2.0715E-01
2.1625E-01 2.6685E-01 2.8237E-01 2.9304E-01 4.6453E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.98E-09 4.11E-09 5.22E-10 2.41E-10 5.22E-09 7.28E-09 1.26E-09
4.93E-10
res: 9.61E-10 4.31E-10 1.67E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
res: 6.64E-13 6.81E-13 2.38E-14 1.09E-14 1.28E-11 3.78E-12 1.76E-13
1.05E-12
res: 7.64E-13 1.74E-12 1.59E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7473E-01 -6.7229E-01 -6.7133E-01 5.2615E-02 2.1340E-01
2.2275E-01 2.5970E-01 2.7343E-01 2.9399E-01 4.7418E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.99E-09 3.80E-09 4.90E-10 4.35E-10 5.05E-09 6.75E-10 2.85E-09
3.05E-10
res: 4.78E-10 2.70E-10 1.95E-08
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.64E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
res: 6.19E-13 5.77E-13 2.45E-14 2.08E-14 1.13E-11 3.72E-13 9.44E-13
2.74E-13
res: 3.62E-13 1.90E-13 4.13E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.64E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7373E-01 -6.7220E-01 -6.7188E-01 4.6382E-02 2.2536E-01
2.3089E-01 2.4665E-01 2.6258E-01 2.9563E-01 5.0252E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 3.59E-09 5.45E-09 1.17E-09 1.17E-09 8.97E-09 2.26E-09 2.26E-09
1.95E-10
res: 1.95E-10 6.16E-09 9.89E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
res: 1.05E-12 3.48E-13 4.15E-14 4.15E-14 2.03E-11 1.27E-12 1.27E-12
8.45E-12
res: 8.45E-12 5.20E-13 8.52E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7690E-01 -6.7268E-01 -6.7268E-01 1.1442E-01 1.8481E-01
1.8481E-01 2.9196E-01 2.9196E-01 3.3470E-01 3.7587E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 3.59E-09 5.23E-09 1.79E-09 1.00E-09 1.10E-08 3.52E-09 3.52E-09
1.15E-10
res: 3.45E-10 5.97E-09 9.99E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.53E-01
res: 1.06E-12 4.42E-13 4.59E-14 4.06E-14 7.85E-12 2.25E-12 3.54E-12
5.37E-12
res: 5.15E-12 1.27E-11 1.54E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7681E-01 -6.7376E-01 -6.7239E-01 1.3198E-01 1.7623E-01
1.8320E-01 2.9124E-01 2.9461E-01 3.4710E-01 3.5255E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 3.54E-09 4.97E-09 2.48E-09 7.28E-10 1.26E-08 4.86E-09 6.54E-09
1.48E-10
res: 5.42E-10 7.87E-09 7.17E-09
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
res: 1.05E-12 4.31E-13 4.24E-14 3.66E-14 1.21E-11 3.78E-12 6.88E-12
9.39E-14
res: 3.69E-12 4.99E-11 1.57E-09
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7653E-01 -6.7491E-01 -6.7205E-01 1.4967E-01 1.6947E-01
1.7815E-01 2.9035E-01 2.9379E-01 3.3916E-01 3.5914E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 3.46E-09 3.26E-09 4.71E-09 4.89E-10 6.47E-09 1.60E-08 4.85E-09
3.21E-10
res: 3.25E-10 6.47E-09 8.02E-09
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
res: 1.05E-12 6.27E-13 5.05E-13 2.89E-14 6.61E-12 9.54E-11 2.45E-12
3.52E-14
res: 3.02E-11 2.36E-11 1.92E-12
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7602E-01 -6.7602E-01 -6.7178E-01 1.6473E-01 1.6473E-01
1.6964E-01 2.9022E-01 2.9022E-01 3.3837E-01 3.7365E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 3.63E-09 4.99E-09 1.91E-09 1.34E-09 1.22E-08 7.30E-09 2.58E-09
4.54E-10
res: 2.54E-11 8.52E-09 6.67E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.46E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
res: 1.01E-12 3.91E-13 4.47E-14 4.39E-14 2.36E-11 8.01E-12 1.31E-12
1.51E-11
res: 2.34E-12 1.39E-10 5.65E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 1.46E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7651E-01 -6.7402E-01 -6.7279E-01 1.4649E-01 1.7018E-01
1.8074E-01 2.9300E-01 2.9584E-01 3.3595E-01 3.5812E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 3.62E-09 4.84E-09 2.32E-09 1.12E-09 5.17E-09 1.54E-08 3.04E-09
5.68E-10
res: 5.50E-11 6.67E-09 6.68E-09
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
res: 1.01E-12 4.43E-13 4.27E-14 4.25E-14 3.13E-12 3.16E-11 2.06E-12
1.64E-11
res: 1.41E-14 4.95E-10 2.44E-10
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7632E-01 -6.7466E-01 -6.7253E-01 1.5747E-01 1.6363E-01
1.7865E-01 2.9250E-01 2.9567E-01 3.3093E-01 3.6398E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 3.23E-09 5.34E-09 3.77E-10 1.08E-10 8.11E-09 1.36E-08 2.00E-10
1.34E-09
res: 7.23E-10 2.16E-09 9.25E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
res: 9.37E-13 4.32E-13 2.10E-14 4.08E-15 2.62E-11 3.78E-12 1.01E-13
7.74E-12
res: 4.34E-12 3.64E-12 2.86E-10
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7775E-01 -6.7317E-01 -6.7092E-01 1.0067E-01 1.7773E-01
2.0607E-01 2.7724E-01 2.9369E-01 3.1383E-01 3.9183E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 3.23E-09 5.13E-09 1.01E-09 2.01E-10 7.13E-09 6.05E-09 2.98E-09
6.00E-10
res: 8.32E-10 3.48E-09 1.28E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
res: 9.31E-13 5.44E-13 3.60E-14 9.47E-15 2.00E-11 3.57E-12 8.75E-13
5.44E-12
res: 2.79E-12 2.66E-11 7.21E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7687E-01 -6.7328E-01 -6.7136E-01 9.2811E-02 1.8740E-01
2.0630E-01 2.7177E-01 2.9328E-01 3.0865E-01 4.0828E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 3.13E-09 5.05E-09 6.00E-10 2.24E-10 6.79E-09 1.11E-08 6.58E-10
1.57E-09
res: 6.37E-10 1.75E-09 1.27E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.70E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
res: 8.54E-13 5.28E-13 2.76E-14 6.10E-15 1.91E-11 8.17E-12 4.39E-13
3.41E-12
res: 1.82E-12 4.37E-12 4.16E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.70E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7683E-01 -6.7309E-01 -6.7132E-01 8.6975E-02 1.8936E-01
2.1312E-01 2.6638E-01 2.9407E-01 3.0026E-01 4.1466E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 3.14E-09 4.86E-09 1.01E-09 2.34E-10 6.38E-09 1.54E-09 5.78E-09
2.99E-10
res: 2.18E-09 1.47E-09 1.27E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
res: 8.08E-13 6.09E-13 3.59E-14 8.44E-15 1.68E-11 9.49E-13 9.90E-13
3.94E-14
res: 2.56E-12 2.41E-12 1.03E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7618E-01 -6.7319E-01 -6.7164E-01 8.2220E-02 1.9604E-01
2.1484E-01 2.6104E-01 2.9105E-01 2.9793E-01 4.3194E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 3.04E-09 4.63E-09 7.58E-10 4.04E-10 6.10E-09 6.06E-09 1.94E-09
1.74E-09
res: 1.42E-09 6.45E-10 1.49E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
res: 7.72E-13 5.79E-13 3.04E-14 1.16E-14 1.54E-11 4.12E-12 2.61E-13
6.06E-13
res: 2.51E-12 7.99E-13 9.61E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7573E-01 -6.7305E-01 -6.7194E-01 7.6540E-02 2.0145E-01
2.2268E-01 2.5268E-01 2.8475E-01 2.9534E-01 4.4425E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 3.01E-09 4.24E-09 7.88E-10 6.33E-10 5.97E-09 5.21E-10 4.03E-09
7.13E-10
res: 6.00E-10 8.98E-10 1.53E-08
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.09E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.95E-01 4.73E-01
res: 7.03E-13 5.75E-13 3.16E-14 2.19E-14 1.37E-11 6.82E-14 2.07E-12
3.52E-13
res: 1.12E-12 1.47E-12 4.17E-10
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.09E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7478E-01 -6.7302E-01 -6.7263E-01 7.0947E-02 2.1206E-01
2.3159E-01 2.4055E-01 2.7330E-01 2.9546E-01 4.7277E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 3.65E-09 4.68E-09 2.05E-09 2.05E-09 1.56E-08 4.10E-09 4.10E-09
3.85E-10
res: 3.85E-10 5.63E-09 8.34E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
res: 9.47E-13 4.23E-13 4.54E-14 4.54E-14 3.44E-11 2.64E-12 2.64E-12
2.36E-12
res: 2.36E-12 6.84E-12 1.26E-10
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7572E-01 -6.7393E-01 -6.7393E-01 1.5864E-01 1.7294E-01
1.7294E-01 2.9609E-01 2.9609E-01 3.1991E-01 3.7330E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 3.65E-09 2.90E-09 4.33E-09 1.67E-09 6.23E-09 1.68E-08 3.75E-09
2.19E-11
res: 2.19E-11 4.89E-09 9.24E-09
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
res: 9.40E-13 5.76E-13 5.84E-13 4.57E-14 2.57E-12 1.12E-10 1.40E-12
1.09E-14
res: 1.12E-14 2.68E-11 3.04E-12
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7515E-01 -6.7515E-01 -6.7335E-01 1.6716E-01 1.6716E-01
1.7118E-01 2.9600E-01 2.9600E-01 3.1790E-01 3.8392E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 3.28E-09 5.56E-09 1.39E-10 1.09E-10 9.92E-09 8.58E-09 1.72E-10
1.40E-09
res: 4.45E-10 4.30E-10 6.81E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
res: 9.90E-13 3.53E-13 6.53E-15 4.30E-15 2.47E-11 6.25E-12 8.42E-14
1.03E-11
res: 2.10E-14 4.42E-14 1.13E-10
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7845E-01 -6.7342E-01 -6.7092E-01 1.2372E-01 1.6182E-01
2.0309E-01 2.7726E-01 2.9567E-01 3.2735E-01 3.7283E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 3.30E-09 5.39E-09 9.92E-10 2.68E-10 9.61E-09 1.19E-08 1.41E-09
1.43E-09
res: 8.37E-10 3.29E-09 1.14E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
res: 1.03E-12 4.30E-13 3.83E-14 1.21E-14 6.26E-12 1.12E-11 1.07E-12
1.77E-11
res: 7.56E-12 5.71E-11 4.05E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7779E-01 -6.7396E-01 -6.7139E-01 1.2683E-01 1.6709E-01
1.9972E-01 2.7488E-01 2.9487E-01 3.3161E-01 3.6962E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 3.20E-09 5.49E-09 3.81E-10 2.59E-10 1.01E-08 1.23E-08 4.54E-10
1.96E-09
res: 1.31E-09 2.02E-09 8.02E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
res: 9.58E-13 4.12E-13 2.32E-14 7.58E-15 2.59E-11 4.61E-12 8.43E-14
4.83E-12
res: 1.79E-12 7.00E-12 1.94E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7812E-01 -6.7359E-01 -6.7130E-01 1.2081E-01 1.6673E-01
2.0746E-01 2.6870E-01 2.9677E-01 3.2310E-01 3.7702E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 3.33E-09 5.26E-09 1.94E-09 2.69E-10 9.93E-09 3.45E-09 6.87E-09
2.66E-10
res: 1.25E-09 4.30E-09 1.02E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
res: 9.72E-13 4.58E-13 4.39E-14 1.49E-14 2.95E-11 3.12E-12 1.92E-12
2.59E-12
res: 5.70E-13 5.34E-12 3.51E-11
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7714E-01 -6.7452E-01 -6.7160E-01 1.2648E-01 1.7510E-01
1.9371E-01 2.7749E-01 2.9096E-01 3.3512E-01 3.7041E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 3.19E-09 5.29E-09 1.39E-09 2.94E-10 8.87E-09 6.39E-09 4.09E-09
1.10E-09
res: 1.37E-09 3.51E-09 1.20E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.86E-01
res: 9.38E-13 4.49E-13 4.14E-14 9.67E-15 2.56E-12 3.13E-12 2.46E-12
1.45E-12
res: 2.51E-11 7.63E-11 7.70E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7727E-01 -6.7415E-01 -6.7172E-01 1.1691E-01 1.7705E-01
2.0512E-01 2.6774E-01 2.9162E-01 3.2246E-01 3.8553E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 3.08E-09 5.30E-09 7.61E-10 4.73E-10 8.42E-09 1.07E-08 1.17E-09
2.68E-09
res: 1.60E-09 2.53E-09 1.14E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
res: 8.77E-13 4.22E-13 3.39E-14 1.17E-13 2.57E-11 9.66E-12 7.73E-13
2.65E-12
res: 9.78E-12 1.17E-11 2.88E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7740E-01 -6.7375E-01 -6.7190E-01 1.1152E-01 1.7751E-01
2.1533E-01 2.5865E-01 2.9503E-01 3.1226E-01 3.9323E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 3.08E-09 5.16E-09 1.44E-09 4.54E-10 8.03E-09 1.81E-09 7.65E-09
6.31E-10
res: 2.05E-09 2.75E-09 1.25E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
res: 7.96E-13 4.76E-13 4.09E-14 1.74E-13 2.48E-11 6.82E-13 9.34E-13
4.14E-12
res: 2.17E-12 4.36E-12 4.61E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7675E-01 -6.7413E-01 -6.7218E-01 1.0797E-01 1.8461E-01
2.1457E-01 2.5924E-01 2.8865E-01 3.1015E-01 4.0742E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.92E-09 5.00E-09 1.07E-09 7.99E-10 7.56E-09 5.49E-09 3.11E-09
3.62E-09
res: 1.96E-09 1.92E-09 1.42E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
res: 7.70E-13 4.59E-13 3.69E-14 2.09E-13 2.24E-11 4.18E-12 3.93E-13
5.71E-12
res: 1.43E-11 9.42E-12 6.56E-10
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7647E-01 -6.7387E-01 -6.7267E-01 1.0291E-01 1.8818E-01
2.2557E-01 2.4957E-01 2.9043E-01 2.9881E-01 4.2060E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157646 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.040 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.900 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.530 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.034 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 4436
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3898E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00483 0.01029 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01029 1.00926 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99798 0.00000 0.00000 0.00319 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99798 0.00000 0.00000 0.00319
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99798 0.00000 0.00000
0.00319 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00319 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00319 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00319 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04259 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04259 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08117 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04259 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3898E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 2 -37.005099499296 2.263E-07 1.908E-05 8.252E-06 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0482056E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.972 0.284E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68376 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000
-0.05331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000
0.44393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07485 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07485 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07481 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07485 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.80E-11 8.10E-13 4.50E-13 4.27E-13 2.57E-11 5.94E-12 1.28E-12
4.95E-13
res: 2.21E-12 9.85E-12 1.39E-06
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.33E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7105E-01 -6.7076E-01 -6.7076E-01 5.3264E-03 2.3893E-01
2.3893E-01 2.4283E-01 2.8254E-01 2.8254E-01 5.5300E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.73E-11 3.88E-12 1.04E-12 4.49E-13 2.74E-11 1.11E-12 6.65E-11
1.86E-12
res: 3.24E-11 3.94E-12 2.95E-08
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7249E-01 -6.7120E-01 -6.7076E-01 1.9533E-02 2.3056E-01
2.3132E-01 2.5414E-01 2.7621E-01 2.8370E-01 5.3432E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 1.81E-11 9.97E-12 1.21E-12 4.95E-13 3.09E-11 1.21E-10 1.15E-12
5.51E-12
res: 3.65E-12 7.78E-12 1.18E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.62E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7474E-01 -6.7198E-01 -6.7076E-01 4.6168E-02 2.1241E-01
2.1877E-01 2.7463E-01 2.7660E-01 2.8630E-01 4.7500E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 1.87E-11 1.43E-11 1.20E-12 5.11E-13 4.02E-11 1.24E-10 1.22E-12
2.87E-12
res: 1.36E-11 9.07E-12 8.96E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7695E-01 -6.7277E-01 -6.7076E-01 8.1113E-02 1.8918E-01
2.0845E-01 2.8027E-01 2.9049E-01 3.0133E-01 4.1404E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 1.89E-11 1.66E-11 6.93E-13 4.82E-13 7.01E-11 7.81E-11 1.24E-12
4.96E-12
res: 4.20E-12 1.37E-11 5.48E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7830E-01 -6.7325E-01 -6.7076E-01 1.1481E-01 1.6740E-01
2.0263E-01 2.8102E-01 2.9427E-01 3.2380E-01 3.7796E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.74E-11 1.74E-12 7.68E-13 5.29E-13 2.65E-11 1.12E-12 1.38E-11
6.93E-13
res: 5.13E-11 1.92E-12 1.40E-08
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7167E-01 -6.7101E-01 -6.7086E-01 1.2506E-02 2.3580E-01
2.3644E-01 2.4715E-01 2.7448E-01 2.8591E-01 5.4498E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.62E-11 3.78E-12 1.96E-12 1.02E-12 2.86E-11 5.26E-11 1.56E-11
2.69E-12
res: 1.00E-11 2.85E-11 1.32E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7322E-01 -6.7103E-01 -6.7103E-01 2.6437E-02 2.2567E-01
2.2567E-01 2.6151E-01 2.8038E-01 2.8038E-01 5.3137E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.76E-11 7.81E-12 1.21E-12 1.65E-12 3.06E-11 5.67E-12 5.03E-11
1.41E-11
res: 5.61E-12 1.47E-11 9.01E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7423E-01 -6.7156E-01 -6.7102E-01 3.9825E-02 2.1735E-01
2.1996E-01 2.7135E-01 2.7421E-01 2.8708E-01 5.0413E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 1.79E-11 1.00E-11 2.14E-12 8.87E-13 3.31E-11 8.98E-11 3.31E-12
9.01E-12
res: 1.55E-11 8.46E-12 1.30E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7517E-01 -6.7184E-01 -6.7107E-01 5.2658E-02 2.0856E-01
2.1302E-01 2.7928E-01 2.8303E-01 2.8626E-01 4.7467E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 1.88E-11 1.25E-11 2.16E-12 9.54E-13 3.61E-11 6.53E-11 1.63E-11
4.11E-12
res: 7.51E-12 2.56E-11 1.27E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.08E-02 1.98E-01 2.08E-01
2.77E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7611E-01 -6.7246E-01 -6.7113E-01 7.0773E-02 1.9809E-01
2.0849E-01 2.7655E-01 2.9131E-01 2.9538E-01 4.3894E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 1.91E-11 1.42E-11 2.01E-12 1.06E-12 4.32E-11 9.24E-11 3.20E-12
2.46E-12
res: 1.20E-11 2.80E-11 9.38E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7692E-01 -6.7281E-01 -6.7110E-01 8.7274E-02 1.8780E-01
2.0305E-01 2.8256E-01 2.9125E-01 3.0873E-01 4.0965E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 1.92E-11 1.53E-11 2.25E-12 1.03E-12 5.54E-11 8.66E-11 6.72E-12
7.27E-12
res: 5.35E-12 3.40E-11 9.50E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7751E-01 -6.7332E-01 -6.7117E-01 1.0672E-01 1.7728E-01
2.0043E-01 2.8058E-01 2.9377E-01 3.2106E-01 3.8560E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 1.94E-11 1.61E-11 1.77E-12 1.13E-12 6.31E-11 8.48E-11 2.86E-12
5.97E-12
res: 2.63E-12 2.87E-11 7.72E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7795E-01 -6.7345E-01 -6.7112E-01 1.2119E-01 1.6734E-01
1.9767E-01 2.8354E-01 2.9470E-01 3.3034E-01 3.7072E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 1.93E-11 1.62E-11 2.00E-12 1.09E-12 5.97E-11 6.20E-11 3.89E-12
9.90E-12
res: 2.18E-12 1.83E-11 8.81E-11
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.97E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7803E-01 -6.7367E-01 -6.7118E-01 1.3045E-01 1.6171E-01
1.9750E-01 2.8083E-01 2.9544E-01 3.3435E-01 3.6515E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.77E-11 7.26E-12 1.20E-12 6.21E-13 2.90E-11 8.79E-11 6.24E-12
3.98E-12
res: 9.92E-12 8.86E-12 1.82E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.32E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7356E-01 -6.7164E-01 -6.7090E-01 3.3179E-02 2.2336E-01
2.2566E-01 2.6305E-01 2.6927E-01 2.8852E-01 5.0787E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.63E-11 3.39E-12 1.39E-12 8.49E-13 2.80E-11 4.00E-11 2.66E-12
1.17E-12
res: 7.78E-11 3.60E-12 8.08E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7261E-01 -6.7149E-01 -6.7125E-01 2.6464E-02 2.3218E-01
2.3270E-01 2.5373E-01 2.6074E-01 2.9122E-01 5.3531E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.08E-11 1.31E-11 1.66E-12 1.66E-12 3.74E-11 6.19E-12 6.19E-12
6.77E-12
res: 6.77E-12 4.29E-11 2.02E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7583E-01 -6.7165E-01 -6.7165E-01 6.5134E-02 2.0378E-01
2.0378E-01 2.8516E-01 2.8516E-01 2.9486E-01 4.6585E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.00E-11 1.36E-11 2.73E-12 1.55E-12 4.37E-11 9.25E-12 2.81E-11
4.18E-12
res: 6.73E-12 4.22E-11 8.41E-11
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7649E-01 -6.7247E-01 -6.7152E-01 8.2611E-02 1.9349E-01
2.0007E-01 2.8261E-01 2.9118E-01 3.0773E-01 4.2595E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 1.97E-11 1.44E-11 4.08E-12 1.09E-12 5.35E-11 1.16E-11 4.30E-11
1.99E-12
res: 5.30E-12 4.18E-11 8.33E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.97E-01
2.80E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7697E-01 -6.7345E-01 -6.7148E-01 1.0366E-01 1.8369E-01
1.9740E-01 2.7950E-01 2.9336E-01 3.2087E-01 3.9305E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.02E-11 1.45E-11 3.07E-12 2.09E-12 5.15E-11 3.54E-11 6.09E-12
3.02E-12
res: 7.44E-12 4.94E-11 9.87E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7690E-01 -6.7281E-01 -6.7175E-01 9.8863E-02 1.8607E-01
1.9434E-01 2.8698E-01 2.9197E-01 3.2101E-01 3.9825E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.01E-11 1.48E-11 4.09E-12 1.83E-12 6.40E-11 4.15E-11 1.58E-11
3.65E-12
res: 4.25E-12 5.07E-11 1.02E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7716E-01 -6.7357E-01 -6.7169E-01 1.1783E-01 1.7695E-01
1.9160E-01 2.8599E-01 2.9408E-01 3.3328E-01 3.7210E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 1.98E-11 1.47E-11 5.58E-12 1.32E-12 7.21E-11 5.98E-11 2.59E-11
4.68E-12
res: 3.95E-12 4.51E-11 1.01E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7717E-01 -6.7448E-01 -6.7162E-01 1.3749E-01 1.6830E-01
1.8840E-01 2.8342E-01 2.9357E-01 3.4497E-01 3.5541E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 2.02E-11 1.51E-11 3.75E-12 2.36E-12 6.06E-11 7.68E-11 5.69E-12
6.60E-12
res: 1.10E-12 4.87E-11 8.22E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7731E-01 -6.7376E-01 -6.7181E-01 1.3271E-01 1.6796E-01
1.8959E-01 2.8801E-01 2.9532E-01 3.4242E-01 3.5598E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 2.01E-11 1.51E-11 4.43E-12 2.00E-12 3.65E-11 9.50E-11 8.00E-12
8.12E-12
res: 9.51E-13 4.16E-11 7.52E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7730E-01 -6.7413E-01 -6.7174E-01 1.4270E-01 1.6205E-01
1.8852E-01 2.8658E-01 2.9541E-01 3.4702E-01 3.5000E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 1.85E-11 1.23E-11 1.34E-12 6.32E-13 3.32E-11 1.15E-10 2.85E-12
5.43E-12
res: 6.96E-12 8.58E-12 1.26E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.46E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7588E-01 -6.7247E-01 -6.7090E-01 6.4551E-02 2.0101E-01
2.1433E-01 2.7290E-01 2.8734E-01 2.9129E-01 4.4246E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 1.86E-11 1.09E-11 1.94E-12 1.06E-12 3.40E-11 7.44E-12 4.64E-11
3.63E-12
res: 2.05E-11 5.07E-12 1.17E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7527E-01 -6.7229E-01 -6.7122E-01 5.8855E-02 2.0717E-01
2.1626E-01 2.6687E-01 2.8239E-01 2.9306E-01 4.6454E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 1.83E-11 1.02E-11 1.48E-12 9.96E-13 3.21E-11 6.92E-11 1.11E-11
4.91E-12
res: 6.38E-12 4.24E-12 1.99E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7470E-01 -6.7227E-01 -6.7130E-01 5.2619E-02 2.1341E-01
2.2276E-01 2.5972E-01 2.7344E-01 2.9401E-01 4.7419E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 1.86E-11 8.88E-12 1.45E-12 1.43E-12 3.19E-11 5.25E-12 2.40E-11
3.57E-12
res: 3.59E-12 2.91E-12 8.72E-10
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.64E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7371E-01 -6.7218E-01 -6.7185E-01 4.6386E-02 2.2538E-01
2.3091E-01 2.4667E-01 2.6260E-01 2.9565E-01 5.0253E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.09E-11 1.46E-11 3.53E-12 3.53E-12 6.60E-11 1.02E-11 1.02E-11
2.77E-12
res: 2.77E-12 5.53E-11 6.01E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7688E-01 -6.7265E-01 -6.7265E-01 1.1443E-01 1.8482E-01
1.8482E-01 2.9198E-01 2.9198E-01 3.3472E-01 3.7588E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.08E-11 1.43E-11 5.35E-12 3.05E-12 8.51E-11 1.42E-11 2.35E-11
1.27E-12
res: 2.94E-12 5.72E-11 6.81E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7679E-01 -6.7373E-01 -6.7236E-01 1.3198E-01 1.7624E-01
1.8321E-01 2.9126E-01 2.9463E-01 3.4712E-01 3.5256E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.04E-11 1.38E-11 7.43E-12 2.18E-12 1.02E-10 1.75E-11 5.22E-11
9.42E-13
res: 3.31E-12 5.29E-11 6.98E-11
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7651E-01 -6.7488E-01 -6.7203E-01 1.4967E-01 1.6948E-01
1.7816E-01 2.9037E-01 2.9381E-01 3.3918E-01 3.5916E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 1.99E-11 9.73E-12 1.26E-11 1.42E-12 2.49E-11 1.41E-10 3.26E-11
2.00E-12
res: 1.81E-12 4.28E-11 7.57E-11
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7599E-01 -6.7599E-01 -6.7176E-01 1.6473E-01 1.6473E-01
1.6965E-01 2.9024E-01 2.9024E-01 3.3839E-01 3.7367E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.09E-11 1.39E-11 5.66E-12 4.06E-12 9.45E-11 4.77E-11 1.04E-11
3.31E-12
res: 3.79E-13 7.11E-11 6.45E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7649E-01 -6.7400E-01 -6.7277E-01 1.4650E-01 1.7018E-01
1.8075E-01 2.9302E-01 2.9586E-01 3.3596E-01 3.5813E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.08E-11 1.35E-11 6.92E-12 3.36E-12 2.27E-11 1.21E-10 1.39E-11
3.97E-12
res: 4.06E-13 6.16E-11 6.67E-11
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.73E-01 1.57E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7629E-01 -6.7464E-01 -6.7250E-01 1.5748E-01 1.6364E-01
1.7866E-01 2.9252E-01 2.9569E-01 3.3094E-01 3.6400E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 1.88E-11 1.57E-11 1.12E-12 6.27E-13 5.64E-11 1.12E-10 1.88E-12
1.05E-11
res: 7.14E-12 1.39E-11 7.77E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7773E-01 -6.7314E-01 -6.7090E-01 1.0067E-01 1.7774E-01
2.0609E-01 2.7725E-01 2.9371E-01 3.1385E-01 3.9185E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 1.89E-11 1.40E-11 2.90E-12 8.55E-13 4.48E-11 5.02E-11 2.75E-11
5.04E-12
res: 5.26E-12 2.95E-11 1.23E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7684E-01 -6.7325E-01 -6.7134E-01 9.2815E-02 1.8741E-01
2.0631E-01 2.7179E-01 2.9330E-01 3.0867E-01 4.0829E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 1.84E-11 1.40E-11 1.66E-12 9.63E-13 4.08E-11 1.01E-10 5.35E-12
1.28E-11
res: 4.15E-12 1.19E-11 1.18E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.70E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7681E-01 -6.7307E-01 -6.7129E-01 8.6979E-02 1.8937E-01
2.1313E-01 2.6640E-01 2.9409E-01 3.0028E-01 4.1468E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 1.87E-11 1.28E-11 2.88E-12 9.58E-13 3.91E-11 8.22E-12 5.43E-11
2.05E-12
res: 1.55E-11 1.28E-11 9.94E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7615E-01 -6.7317E-01 -6.7162E-01 8.2223E-02 1.9605E-01
2.1485E-01 2.6106E-01 2.9107E-01 2.9795E-01 4.3195E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 1.81E-11 1.21E-11 2.07E-12 1.44E-12 3.60E-11 5.66E-11 1.59E-11
1.47E-11
res: 9.80E-12 3.79E-12 1.45E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7571E-01 -6.7303E-01 -6.7191E-01 7.6543E-02 2.0147E-01
2.2270E-01 2.5269E-01 2.8477E-01 2.9536E-01 4.4426E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 1.81E-11 1.08E-11 2.16E-12 1.92E-12 3.82E-11 4.45E-12 3.29E-11
3.27E-12
res: 4.60E-12 4.96E-12 1.23E-10
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.10E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7475E-01 -6.7299E-01 -6.7261E-01 7.0951E-02 2.1207E-01
2.3160E-01 2.4056E-01 2.7332E-01 2.9548E-01 4.7277E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.11E-11 1.27E-11 6.17E-12 6.17E-12 1.26E-10 1.57E-11 1.57E-11
1.97E-13
res: 1.97E-13 3.26E-11 8.09E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7569E-01 -6.7391E-01 -6.7391E-01 1.5865E-01 1.7295E-01
1.7295E-01 2.9611E-01 2.9611E-01 3.1992E-01 3.7332E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.11E-11 8.74E-12 1.16E-11 5.00E-12 2.50E-11 1.50E-10 1.55E-11
2.05E-13
res: 2.04E-13 3.12E-11 8.99E-11
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7513E-01 -6.7513E-01 -6.7333E-01 1.6716E-01 1.6716E-01
1.7119E-01 2.9601E-01 2.9601E-01 3.1791E-01 3.8393E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 1.88E-11 1.68E-11 6.59E-13 6.23E-13 7.48E-11 3.95E-11 1.54E-12
1.06E-11
res: 3.75E-12 3.33E-12 5.32E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7842E-01 -6.7340E-01 -6.7089E-01 1.2373E-01 1.6182E-01
2.0311E-01 2.7728E-01 2.9569E-01 3.2737E-01 3.7285E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 1.90E-11 1.57E-11 2.96E-12 9.93E-13 6.49E-11 8.45E-11 1.02E-11
1.08E-11
res: 5.94E-12 3.35E-11 1.15E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7776E-01 -6.7393E-01 -6.7137E-01 1.2684E-01 1.6710E-01
1.9973E-01 2.7490E-01 2.9489E-01 3.3163E-01 3.6964E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 1.84E-11 1.62E-11 1.22E-12 1.04E-12 7.00E-11 8.95E-11 3.08E-12
1.46E-11
res: 1.03E-11 1.69E-11 6.63E-11
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7809E-01 -6.7356E-01 -6.7127E-01 1.2082E-01 1.6674E-01
2.0748E-01 2.6872E-01 2.9679E-01 3.2312E-01 3.7704E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 1.92E-11 1.45E-11 5.66E-12 8.89E-13 7.22E-11 1.30E-11 6.12E-11
1.25E-12
res: 7.37E-12 4.04E-11 7.29E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7712E-01 -6.7449E-01 -6.7158E-01 1.2649E-01 1.7511E-01
1.9372E-01 2.7751E-01 2.9098E-01 3.3514E-01 3.7042E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 1.85E-11 1.47E-11 3.97E-12 1.01E-12 5.94E-11 4.72E-11 3.57E-11
7.69E-12
res: 8.40E-12 3.25E-11 1.19E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7725E-01 -6.7413E-01 -6.7169E-01 1.1692E-01 1.7705E-01
2.0513E-01 2.6776E-01 2.9164E-01 3.2248E-01 3.8554E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 1.78E-11 1.49E-11 2.09E-12 1.58E-12 5.38E-11 9.11E-11 8.20E-12
2.09E-11
res: 1.08E-11 1.95E-11 9.44E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7738E-01 -6.7372E-01 -6.7187E-01 1.1152E-01 1.7752E-01
2.1534E-01 2.5866E-01 2.9505E-01 3.1228E-01 3.9325E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 1.79E-11 1.38E-11 3.99E-12 1.37E-12 5.18E-11 7.88E-12 6.89E-11
2.83E-12
res: 1.29E-11 2.32E-11 9.47E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7673E-01 -6.7411E-01 -6.7216E-01 1.0797E-01 1.8462E-01
2.1459E-01 2.5925E-01 2.8867E-01 3.1017E-01 4.0743E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 1.70E-11 1.32E-11 2.84E-12 2.26E-12 4.61E-11 4.99E-11 2.41E-11
2.88E-11
res: 1.24E-11 1.42E-11 1.18E-10
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7644E-01 -6.7384E-01 -6.7265E-01 1.0292E-01 1.8819E-01
2.2559E-01 2.4958E-01 2.9044E-01 2.9883E-01 4.2062E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157653 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.040 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.900 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.530 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.035 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 4810
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3898E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00483 0.01030 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01030 1.00924 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99797 0.00000 0.00000 0.00318 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99797 0.00000 0.00000 0.00318
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99797 0.00000 0.00000
0.00318 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00318 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00318 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00318 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04258 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04258 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08115 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04258 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3898E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 3 -37.005099485306 1.399E-08 1.907E-05 1.495E-06 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0481503E-01 hartree

Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.62 -0.615
-0.705E-02

****** TOTAL Dij in Ha (atom 1) *****
1.68375 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000
-0.05331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000
0.44393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07485 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07485 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07480 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07485 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.86E-11 8.17E-13 3.50E-13 2.94E-13 2.45E-11 5.04E-12 1.07E-12
4.55E-13
res: 1.83E-12 8.44E-12 2.65E-07
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.33E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7102E-01 -6.7073E-01 -6.7073E-01 5.3291E-03 2.3894E-01
2.3894E-01 2.4285E-01 2.8256E-01 2.8256E-01 5.5300E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.80E-11 6.09E-12 1.56E-12 3.35E-13 2.67E-11 9.05E-13 5.63E-11
1.88E-12
res: 2.72E-11 3.57E-12 3.02E-08
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7246E-01 -6.7118E-01 -6.7074E-01 1.9536E-02 2.3057E-01
2.3133E-01 2.5416E-01 2.7622E-01 2.8372E-01 5.3433E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 1.95E-11 1.61E-11 1.72E-12 4.06E-13 3.04E-11 9.95E-11 9.13E-13
5.25E-12
res: 3.07E-12 7.81E-12 1.02E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.62E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7471E-01 -6.7196E-01 -6.7074E-01 4.6171E-02 2.1242E-01
2.1878E-01 2.7464E-01 2.7662E-01 2.8632E-01 4.7501E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 2.07E-11 2.16E-11 1.68E-12 4.27E-13 4.14E-11 1.06E-10 9.56E-13
2.80E-12
res: 1.36E-11 9.35E-12 7.86E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.91E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7693E-01 -6.7275E-01 -6.7074E-01 8.1116E-02 1.8919E-01
2.0847E-01 2.8028E-01 2.9051E-01 3.0135E-01 4.1405E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.11E-11 2.43E-11 7.55E-13 3.73E-13 6.41E-11 7.71E-11 9.75E-13
5.15E-12
res: 3.58E-12 1.36E-11 5.38E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7828E-01 -6.7323E-01 -6.7074E-01 1.1482E-01 1.6740E-01
2.0264E-01 2.8103E-01 2.9429E-01 3.2382E-01 3.7797E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.80E-11 2.08E-12 1.01E-12 4.46E-13 2.57E-11 9.84E-13 1.19E-11
6.99E-13
res: 4.53E-11 1.63E-12 4.28E-10
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7165E-01 -6.7098E-01 -6.7084E-01 1.2508E-02 2.3582E-01
2.3646E-01 2.4717E-01 2.7450E-01 2.8592E-01 5.4499E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.67E-11 4.98E-12 3.73E-12 1.51E-12 2.83E-11 2.80E-11 2.88E-11
2.82E-12
res: 6.54E-12 2.62E-11 1.08E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7319E-01 -6.7101E-01 -6.7101E-01 2.6440E-02 2.2568E-01
2.2568E-01 2.6153E-01 2.8040E-01 2.8040E-01 5.3137E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.88E-11 1.27E-11 1.58E-12 2.80E-12 2.98E-11 5.02E-12 4.20E-11
1.30E-11
res: 4.57E-12 1.25E-11 1.92E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7420E-01 -6.7153E-01 -6.7100E-01 3.9827E-02 2.1736E-01
2.1998E-01 2.7137E-01 2.7422E-01 2.8710E-01 5.0413E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 1.93E-11 1.62E-11 3.43E-12 1.03E-12 3.24E-11 7.30E-11 2.97E-12
7.37E-12
res: 1.46E-11 8.07E-12 1.08E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7515E-01 -6.7181E-01 -6.7104E-01 5.2660E-02 2.0858E-01
2.1303E-01 2.7929E-01 2.8304E-01 2.8628E-01 4.7468E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.06E-11 1.97E-11 3.11E-12 1.14E-12 3.66E-11 5.36E-11 1.36E-11
3.67E-12
res: 7.43E-12 2.32E-11 1.63E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.08E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7608E-01 -6.7243E-01 -6.7111E-01 7.0776E-02 1.9810E-01
2.0850E-01 2.7656E-01 2.9133E-01 2.9540E-01 4.3895E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.11E-11 2.18E-11 2.84E-12 1.29E-12 4.37E-11 7.76E-11 3.10E-12
2.49E-12
res: 1.17E-11 2.63E-11 8.75E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7690E-01 -6.7279E-01 -6.7108E-01 8.7277E-02 1.8781E-01
2.0306E-01 2.8258E-01 2.9127E-01 3.0875E-01 4.0966E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 2.14E-11 2.29E-11 3.20E-12 1.24E-12 5.79E-11 7.58E-11 6.12E-12
7.34E-12
res: 5.30E-12 3.29E-11 1.09E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7749E-01 -6.7330E-01 -6.7115E-01 1.0672E-01 1.7728E-01
2.0044E-01 2.8059E-01 2.9379E-01 3.2108E-01 3.8561E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.17E-11 2.37E-11 2.42E-12 1.40E-12 6.08E-11 8.18E-11 3.01E-12
6.45E-12
res: 2.46E-12 2.81E-11 7.48E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7793E-01 -6.7343E-01 -6.7110E-01 1.2120E-01 1.6734E-01
1.9768E-01 2.8356E-01 2.9471E-01 3.3036E-01 3.7073E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.16E-11 2.38E-11 2.74E-12 1.34E-12 5.78E-11 6.36E-11 4.02E-12
1.05E-11
res: 1.87E-12 1.48E-11 8.34E-11
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7801E-01 -6.7365E-01 -6.7116E-01 1.3046E-01 1.6171E-01
1.9751E-01 2.8085E-01 2.9545E-01 3.3437E-01 3.6517E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.88E-11 1.20E-11 1.75E-12 5.98E-13 2.84E-11 7.24E-11 5.25E-12
3.84E-12
res: 8.26E-12 7.91E-12 9.30E-10
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.32E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7354E-01 -6.7162E-01 -6.7088E-01 3.3182E-02 2.2337E-01
2.2567E-01 2.6306E-01 2.6929E-01 2.8854E-01 5.0788E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.68E-11 4.36E-12 2.40E-12 9.44E-13 2.78E-11 3.45E-11 2.27E-12
1.12E-12
res: 6.58E-11 3.30E-12 5.42E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7259E-01 -6.7147E-01 -6.7123E-01 2.6467E-02 2.3219E-01
2.3272E-01 2.5375E-01 2.6076E-01 2.9123E-01 5.3528E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.28E-11 2.20E-11 2.23E-12 2.23E-12 3.53E-11 5.95E-12 5.95E-12
6.00E-12
res: 6.00E-12 3.77E-11 1.66E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7581E-01 -6.7163E-01 -6.7163E-01 6.5137E-02 2.0379E-01
2.0379E-01 2.8518E-01 2.8518E-01 2.9488E-01 4.6586E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.20E-11 2.16E-11 3.90E-12 2.07E-12 4.16E-11 9.66E-12 2.33E-11
3.81E-12
res: 6.37E-12 3.80E-11 7.73E-11
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7647E-01 -6.7245E-01 -6.7150E-01 8.2614E-02 1.9349E-01
2.0008E-01 2.8263E-01 2.9119E-01 3.0775E-01 4.2596E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.18E-11 2.21E-11 5.96E-12 1.35E-12 5.21E-11 1.33E-11 3.54E-11
1.89E-12
res: 5.50E-12 3.63E-11 7.62E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.97E-01
2.80E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7694E-01 -6.7343E-01 -6.7146E-01 1.0366E-01 1.8370E-01
1.9741E-01 2.7952E-01 2.9338E-01 3.2089E-01 3.9306E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.24E-11 2.25E-11 4.39E-12 2.88E-12 5.02E-11 3.17E-11 6.48E-12
3.10E-12
res: 6.93E-12 4.62E-11 1.05E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7687E-01 -6.7278E-01 -6.7173E-01 9.8866E-02 1.8608E-01
1.9435E-01 2.8700E-01 2.9198E-01 3.2102E-01 3.9826E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.24E-11 2.25E-11 5.93E-12 2.48E-12 6.19E-11 3.92E-11 1.43E-11
3.90E-12
res: 4.27E-12 4.95E-11 1.04E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7714E-01 -6.7355E-01 -6.7167E-01 1.1783E-01 1.7695E-01
1.9161E-01 2.8601E-01 2.9410E-01 3.3329E-01 3.7211E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.21E-11 2.22E-11 8.17E-12 1.77E-12 6.77E-11 5.57E-11 2.28E-11
4.80E-12
res: 4.22E-12 3.99E-11 1.22E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7714E-01 -6.7445E-01 -6.7159E-01 1.3749E-01 1.6830E-01
1.8840E-01 2.8344E-01 2.9358E-01 3.4499E-01 3.5542E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 2.26E-11 2.26E-11 5.45E-12 3.28E-12 6.35E-11 7.25E-11 6.58E-12
7.23E-12
res: 1.20E-12 4.93E-11 7.75E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7729E-01 -6.7374E-01 -6.7179E-01 1.3272E-01 1.6796E-01
1.8960E-01 2.8803E-01 2.9534E-01 3.4243E-01 3.5599E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 2.25E-11 2.24E-11 6.46E-12 2.76E-12 3.83E-11 9.28E-11 8.73E-12
9.06E-12
res: 8.46E-13 3.37E-11 7.70E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7727E-01 -6.7410E-01 -6.7172E-01 1.4271E-01 1.6205E-01
1.8853E-01 2.8660E-01 2.9543E-01 3.4704E-01 3.5001E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.02E-11 1.92E-11 1.92E-12 6.05E-13 3.43E-11 9.68E-11 2.38E-12
4.92E-12
res: 7.02E-12 8.51E-12 1.34E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.46E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7586E-01 -6.7245E-01 -6.7087E-01 6.4554E-02 2.0102E-01
2.1434E-01 2.7292E-01 2.8736E-01 2.9131E-01 4.4247E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.02E-11 1.74E-11 2.74E-12 1.36E-12 3.29E-11 7.15E-12 3.86E-11
3.03E-12
res: 1.85E-11 4.39E-12 9.42E-11
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7525E-01 -6.7227E-01 -6.7120E-01 5.8857E-02 2.0718E-01
2.1628E-01 2.6688E-01 2.8241E-01 2.9308E-01 4.6455E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 1.98E-11 1.64E-11 2.13E-12 1.15E-12 3.12E-11 5.69E-11 9.46E-12
4.11E-12
res: 6.07E-12 3.79E-12 2.88E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7468E-01 -6.7225E-01 -6.7128E-01 5.2621E-02 2.1342E-01
2.2278E-01 2.5973E-01 2.7346E-01 2.9403E-01 4.7420E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.00E-11 1.46E-11 2.03E-12 1.90E-12 3.04E-11 4.81E-12 2.07E-11
2.87E-12
res: 3.27E-12 2.38E-12 4.92E-10
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.64E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7368E-01 -6.7215E-01 -6.7183E-01 4.6388E-02 2.2539E-01
2.3092E-01 2.4668E-01 2.6262E-01 2.9566E-01 5.0253E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.32E-11 2.26E-11 5.07E-12 5.07E-12 6.20E-11 1.16E-11 1.16E-11
3.01E-12
res: 3.01E-12 4.75E-11 6.04E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7685E-01 -6.7263E-01 -6.7263E-01 1.1443E-01 1.8483E-01
1.8483E-01 2.9200E-01 2.9200E-01 3.3474E-01 3.7588E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.31E-11 2.19E-11 7.77E-12 4.34E-12 7.81E-11 1.73E-11 2.22E-11
1.46E-12
res: 3.14E-12 4.76E-11 6.36E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7676E-01 -6.7371E-01 -6.7234E-01 1.3199E-01 1.7625E-01
1.8322E-01 2.9128E-01 2.9464E-01 3.4713E-01 3.5257E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.27E-11 2.10E-11 1.08E-11 3.10E-12 8.95E-11 2.25E-11 4.57E-11
9.30E-13
res: 3.50E-12 5.32E-11 5.80E-11
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7649E-01 -6.7486E-01 -6.7200E-01 1.4968E-01 1.6948E-01
1.7817E-01 2.9039E-01 2.9383E-01 3.3919E-01 3.5918E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.22E-11 1.43E-11 1.96E-11 2.01E-12 2.74E-11 1.23E-10 3.15E-11
2.86E-12
res: 1.92E-12 4.42E-11 6.25E-11
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7597E-01 -6.7597E-01 -6.7174E-01 1.6474E-01 1.6474E-01
1.6966E-01 2.9025E-01 2.9025E-01 3.3840E-01 3.7369E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.33E-11 2.11E-11 8.26E-12 5.83E-12 8.37E-11 4.62E-11 1.26E-11
3.86E-12
res: 4.50E-13 6.55E-11 5.40E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7646E-01 -6.7397E-01 -6.7274E-01 1.4650E-01 1.7019E-01
1.8076E-01 2.9304E-01 2.9588E-01 3.3597E-01 3.5815E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.32E-11 2.05E-11 1.01E-11 4.82E-12 2.69E-11 1.22E-10 1.58E-11
4.41E-12
res: 3.68E-13 5.72E-11 5.41E-11
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.57E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7627E-01 -6.7462E-01 -6.7248E-01 1.5749E-01 1.6364E-01
1.7867E-01 2.9253E-01 2.9571E-01 3.3095E-01 3.6401E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.08E-11 2.32E-11 1.53E-12 5.93E-13 5.49E-11 9.65E-11 1.59E-12
1.03E-11
res: 6.85E-12 1.44E-11 7.78E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7770E-01 -6.7312E-01 -6.7087E-01 1.0067E-01 1.7774E-01
2.0610E-01 2.7727E-01 2.9373E-01 3.1387E-01 3.9186E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.09E-11 2.15E-11 4.22E-12 9.59E-13 4.50E-11 4.29E-11 2.29E-11
4.62E-12
res: 5.59E-12 2.68E-11 1.68E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7682E-01 -6.7323E-01 -6.7131E-01 9.2818E-02 1.8741E-01
2.0633E-01 2.7181E-01 2.9332E-01 3.0869E-01 4.0830E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.04E-11 2.13E-11 2.42E-12 1.08E-12 4.20E-11 8.44E-11 4.69E-12
1.14E-11
res: 4.32E-12 1.17E-11 1.35E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.70E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7678E-01 -6.7305E-01 -6.7127E-01 8.6982E-02 1.8938E-01
2.1315E-01 2.6641E-01 2.9411E-01 3.0030E-01 4.1469E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 2.05E-11 2.00E-11 4.24E-12 1.10E-12 3.93E-11 8.68E-12 4.54E-11
1.98E-12
res: 1.48E-11 1.10E-11 8.84E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7613E-01 -6.7314E-01 -6.7159E-01 8.2226E-02 1.9606E-01
2.1486E-01 2.6107E-01 2.9109E-01 2.9796E-01 4.3196E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 1.99E-11 1.90E-11 3.08E-12 1.81E-12 3.68E-11 4.69E-11 1.39E-11
1.27E-11
res: 9.31E-12 3.85E-12 1.69E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7569E-01 -6.7300E-01 -6.7189E-01 7.6546E-02 2.0147E-01
2.2271E-01 2.5270E-01 2.8478E-01 2.9538E-01 4.4427E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 1.98E-11 1.71E-11 3.21E-12 2.67E-12 3.62E-11 3.92E-12 2.87E-11
3.75E-12
res: 4.20E-12 5.24E-12 1.51E-10
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.10E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7473E-01 -6.7297E-01 -6.7258E-01 7.0953E-02 2.1208E-01
2.3161E-01 2.4058E-01 2.7334E-01 2.9550E-01 4.7278E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.35E-11 1.95E-11 8.93E-12 8.93E-12 1.25E-10 1.96E-11 1.96E-11
1.99E-13
res: 1.99E-13 3.48E-11 6.65E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7567E-01 -6.7389E-01 -6.7389E-01 1.5865E-01 1.7296E-01
1.7296E-01 2.9613E-01 2.9613E-01 3.1993E-01 3.7333E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.35E-11 1.27E-11 1.79E-11 7.24E-12 2.63E-11 1.36E-10 1.91E-11
1.78E-13
res: 1.78E-13 3.60E-11 7.36E-11
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7510E-01 -6.7510E-01 -6.7331E-01 1.6717E-01 1.6717E-01
1.7120E-01 2.9603E-01 2.9603E-01 3.1791E-01 3.8395E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.10E-11 2.45E-11 6.57E-13 5.92E-13 6.60E-11 4.53E-11 1.33E-12
1.09E-11
res: 3.15E-12 3.05E-12 5.53E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7840E-01 -6.7338E-01 -6.7087E-01 1.2374E-01 1.6182E-01
2.0312E-01 2.7729E-01 2.9570E-01 3.2739E-01 3.7287E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 2.12E-11 2.33E-11 4.25E-12 1.20E-12 6.10E-11 7.97E-11 9.45E-12
1.06E-11
res: 5.72E-12 3.32E-11 1.36E-10
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7774E-01 -6.7391E-01 -6.7134E-01 1.2684E-01 1.6710E-01
1.9974E-01 2.7492E-01 2.9490E-01 3.3165E-01 3.6965E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.06E-11 2.39E-11 1.60E-12 1.21E-12 6.28E-11 8.14E-11 2.91E-12
1.36E-11
res: 9.00E-12 1.61E-11 7.37E-11
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7807E-01 -6.7354E-01 -6.7125E-01 1.2082E-01 1.6674E-01
2.0749E-01 2.6873E-01 2.9681E-01 3.2314E-01 3.7705E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.14E-11 2.22E-11 8.33E-12 1.12E-12 7.11E-11 1.62E-11 5.04E-11
1.47E-12
res: 7.57E-12 3.35E-11 6.84E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7710E-01 -6.7447E-01 -6.7156E-01 1.2649E-01 1.7511E-01
1.9373E-01 2.7752E-01 2.9100E-01 3.3516E-01 3.7043E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.06E-11 2.24E-11 5.86E-12 1.25E-12 6.04E-11 4.19E-11 3.02E-11
7.25E-12
res: 9.12E-12 3.07E-11 1.93E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7723E-01 -6.7410E-01 -6.7167E-01 1.1692E-01 1.7706E-01
2.0514E-01 2.6777E-01 2.9165E-01 3.2250E-01 3.8555E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 1.98E-11 2.26E-11 3.10E-12 2.06E-12 5.77E-11 7.67E-11 7.63E-12
1.87E-11
res: 1.04E-11 1.90E-11 1.08E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7736E-01 -6.7370E-01 -6.7185E-01 1.1153E-01 1.7752E-01
2.1535E-01 2.5868E-01 2.9507E-01 3.1230E-01 3.9326E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 1.99E-11 2.14E-11 6.00E-12 1.85E-12 5.23E-11 9.20E-12 5.82E-11
3.39E-12
res: 1.30E-11 2.03E-11 8.62E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7671E-01 -6.7408E-01 -6.7214E-01 1.0798E-01 1.8463E-01
2.1460E-01 2.5927E-01 2.8869E-01 3.1019E-01 4.0745E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 1.89E-11 2.07E-11 4.33E-12 3.26E-12 4.82E-11 4.17E-11 2.15E-11
2.53E-11
res: 1.27E-11 1.33E-11 1.34E-10
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7642E-01 -6.7382E-01 -6.7262E-01 1.0292E-01 1.8820E-01
2.2560E-01 2.4959E-01 2.9046E-01 2.9885E-01 4.2063E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157658 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.040 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.900 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.530 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.035 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 5184
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3899E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00484 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01031 1.00919 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04257 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04257 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08114 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04257 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3899E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 4 -37.005099481880 3.425E-09 7.808E-06 3.479E-08 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0481066E-01 hartree

Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.55 -0.834 0.270
0.118E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68375 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000
-0.05331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000
0.44393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07485 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07485 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07480 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07485 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 2.21E-13 1.40E-14 6.03E-15 5.17E-15 3.67E-13 6.13E-14 1.78E-14
9.03E-15
res: 2.84E-14 1.05E-13 7.74E-07
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.33E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7102E-01 -6.7073E-01 -6.7073E-01 5.3295E-03 2.3895E-01
2.3895E-01 2.4285E-01 2.8256E-01 2.8256E-01 5.5300E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 2.13E-13 1.03E-13 2.96E-14 6.29E-15 4.14E-13 1.67E-14 6.73E-13
2.90E-14
res: 3.34E-13 4.47E-14 7.98E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7246E-01 -6.7118E-01 -6.7073E-01 1.9536E-02 2.3057E-01
2.3133E-01 2.5416E-01 2.7623E-01 2.8372E-01 5.3433E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.29E-13 2.67E-13 3.30E-14 7.97E-15 4.85E-13 1.23E-12 1.70E-14
7.78E-14
res: 5.09E-14 1.21E-13 2.20E-12
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.62E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7471E-01 -6.7196E-01 -6.7073E-01 4.6172E-02 2.1242E-01
2.1878E-01 2.7464E-01 2.7662E-01 2.8632E-01 4.7501E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 2.43E-13 3.50E-13 3.22E-14 8.49E-15 6.23E-13 1.22E-12 1.75E-14
5.12E-14
res: 3.03E-13 1.44E-13 1.50E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.91E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7692E-01 -6.7274E-01 -6.7073E-01 8.1116E-02 1.8919E-01
2.0847E-01 2.8029E-01 2.9051E-01 3.0135E-01 4.1405E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.50E-13 3.86E-13 1.48E-14 7.37E-15 8.08E-13 8.58E-13 1.76E-14
1.04E-13
res: 1.69E-13 2.34E-13 1.97E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7827E-01 -6.7323E-01 -6.7073E-01 1.1482E-01 1.6740E-01
2.0264E-01 2.8103E-01 2.9429E-01 3.2382E-01 3.7798E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 2.14E-13 3.46E-14 1.87E-14 8.17E-15 3.94E-13 1.72E-14 1.49E-13
1.33E-14
res: 5.16E-13 2.46E-14 1.21E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7164E-01 -6.7098E-01 -6.7084E-01 1.2509E-02 2.3582E-01
2.3646E-01 2.4717E-01 2.7450E-01 2.8593E-01 5.4499E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 2.00E-13 8.22E-14 6.83E-14 2.88E-14 4.45E-13 4.38E-13 2.74E-13
4.10E-14
res: 9.78E-14 3.61E-13 1.42E-12
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7319E-01 -6.7101E-01 -6.7101E-01 2.6440E-02 2.2568E-01
2.2568E-01 2.6153E-01 2.8040E-01 2.8040E-01 5.3137E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 2.20E-13 2.12E-13 3.02E-14 5.21E-14 4.70E-13 7.46E-14 5.04E-13
1.88E-13
res: 7.28E-14 1.94E-13 4.29E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7420E-01 -6.7153E-01 -6.7099E-01 3.9828E-02 2.1736E-01
2.1998E-01 2.7137E-01 2.7423E-01 2.8710E-01 5.0413E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.27E-13 2.69E-13 6.09E-14 2.04E-14 5.13E-13 8.96E-13 4.89E-14
1.16E-13
res: 2.34E-13 1.58E-13 2.27E-11
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7515E-01 -6.7181E-01 -6.7104E-01 5.2661E-02 2.0858E-01
2.1304E-01 2.7929E-01 2.8305E-01 2.8628E-01 4.7468E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.42E-13 3.24E-13 5.54E-14 2.20E-14 5.72E-13 6.96E-13 1.84E-13
1.17E-13
res: 1.86E-13 4.57E-13 2.39E-11
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.08E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7608E-01 -6.7243E-01 -6.7110E-01 7.0777E-02 1.9810E-01
2.0850E-01 2.7656E-01 2.9133E-01 2.9540E-01 4.3895E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.50E-13 3.54E-13 5.06E-14 2.49E-14 6.59E-13 9.61E-13 5.23E-14
9.96E-14
res: 3.28E-13 5.58E-13 5.96E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7690E-01 -6.7278E-01 -6.7107E-01 8.7278E-02 1.8781E-01
2.0306E-01 2.8258E-01 2.9127E-01 3.0875E-01 4.0966E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 2.53E-13 3.69E-13 5.65E-14 2.39E-14 6.88E-13 9.62E-13 9.22E-14
3.54E-13
res: 2.28E-13 1.12E-12 7.29E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7749E-01 -6.7330E-01 -6.7114E-01 1.0672E-01 1.7728E-01
2.0045E-01 2.8059E-01 2.9379E-01 3.2108E-01 3.8561E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.57E-13 3.77E-13 4.33E-14 2.70E-14 7.94E-13 1.04E-12 4.96E-14
2.76E-13
res: 1.72E-13 8.37E-13 3.29E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7792E-01 -6.7343E-01 -6.7109E-01 1.2120E-01 1.6734E-01
1.9768E-01 2.8356E-01 2.9472E-01 3.3036E-01 3.7074E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.57E-13 3.78E-13 4.86E-14 2.56E-14 7.96E-13 9.58E-13 6.62E-14
6.07E-13
res: 2.53E-14 1.81E-13 3.86E-12
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7801E-01 -6.7365E-01 -6.7116E-01 1.3046E-01 1.6172E-01
1.9751E-01 2.8085E-01 2.9545E-01 3.3437E-01 3.6517E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 2.22E-13 2.03E-13 3.32E-14 1.15E-14 4.46E-13 8.78E-13 7.15E-14
5.62E-14
res: 1.20E-13 1.37E-13 3.31E-10
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.32E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7354E-01 -6.7162E-01 -6.7088E-01 3.3183E-02 2.2337E-01
2.2567E-01 2.6307E-01 2.6929E-01 2.8854E-01 5.0788E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 2.01E-13 7.06E-14 4.29E-14 1.77E-14 4.40E-13 4.26E-13 3.52E-14
2.05E-14
res: 8.19E-13 6.68E-14 4.31E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7259E-01 -6.7147E-01 -6.7122E-01 2.6467E-02 2.3219E-01
2.3272E-01 2.5375E-01 2.6076E-01 2.9124E-01 5.3525E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.65E-13 3.61E-13 4.13E-14 4.13E-14 5.35E-13 8.68E-14 8.68E-14
1.68E-13
res: 1.68E-13 4.86E-13 5.11E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7581E-01 -6.7163E-01 -6.7163E-01 6.5137E-02 2.0379E-01
2.0379E-01 2.8518E-01 2.8518E-01 2.9488E-01 4.6586E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.57E-13 3.54E-13 6.83E-14 3.79E-14 6.30E-13 1.36E-13 3.01E-13
1.94E-13
res: 2.02E-13 7.69E-13 1.66E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7647E-01 -6.7245E-01 -6.7149E-01 8.2614E-02 1.9350E-01
2.0008E-01 2.8263E-01 2.9120E-01 3.0775E-01 4.2596E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.56E-13 3.58E-13 1.01E-13 2.57E-14 7.32E-13 1.93E-13 4.34E-13
1.05E-13
res: 1.67E-13 7.46E-13 1.59E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.97E-01
2.80E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7694E-01 -6.7342E-01 -6.7146E-01 1.0366E-01 1.8370E-01
1.9741E-01 2.7952E-01 2.9338E-01 3.2089E-01 3.9306E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.64E-13 3.66E-13 7.56E-14 5.19E-14 7.35E-13 4.30E-13 9.48E-14
2.35E-13
res: 3.07E-13 1.28E-12 4.45E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7687E-01 -6.7278E-01 -6.7172E-01 9.8867E-02 1.8608E-01
1.9435E-01 2.8700E-01 2.9199E-01 3.2102E-01 3.9826E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.64E-13 3.64E-13 1.00E-13 4.53E-14 8.85E-13 5.55E-13 1.92E-13
3.62E-13
res: 2.02E-13 2.59E-12 8.61E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7713E-01 -6.7354E-01 -6.7167E-01 1.1783E-01 1.7696E-01
1.9161E-01 2.8601E-01 2.9410E-01 3.3329E-01 3.7211E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.60E-13 3.58E-13 1.35E-13 3.35E-14 9.18E-13 9.34E-13 3.23E-13
2.56E-13
res: 3.78E-13 5.32E-12 1.24E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7714E-01 -6.7445E-01 -6.7159E-01 1.3749E-01 1.6831E-01
1.8841E-01 2.8344E-01 2.9359E-01 3.4499E-01 3.5542E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 2.68E-13 3.62E-13 9.22E-14 5.85E-14 8.44E-13 1.09E-12 9.48E-14
5.08E-13
res: 1.67E-13 3.30E-12 5.20E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7728E-01 -6.7374E-01 -6.7178E-01 1.3272E-01 1.6796E-01
1.8960E-01 2.8803E-01 2.9534E-01 3.4243E-01 3.5599E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 2.67E-13 3.59E-13 1.08E-13 5.00E-14 5.79E-13 1.29E-12 1.28E-13
8.63E-13
res: 1.31E-14 4.12E-13 6.46E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7727E-01 -6.7410E-01 -6.7171E-01 1.4271E-01 1.6205E-01
1.8854E-01 2.8660E-01 2.9543E-01 3.4704E-01 3.5001E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.37E-13 3.15E-13 3.65E-14 1.15E-14 5.43E-13 1.15E-12 3.61E-14
1.14E-13
res: 1.07E-13 2.11E-13 1.70E-11
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.46E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7585E-01 -6.7245E-01 -6.7087E-01 6.4554E-02 2.0102E-01
2.1434E-01 2.7292E-01 2.8736E-01 2.9131E-01 4.4247E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.37E-13 2.88E-13 5.00E-14 2.59E-14 5.16E-13 1.03E-13 4.68E-13
6.78E-14
res: 2.79E-13 8.16E-14 7.27E-12
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7525E-01 -6.7226E-01 -6.7120E-01 5.8858E-02 2.0718E-01
2.1628E-01 2.6688E-01 2.8241E-01 2.9308E-01 4.6455E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.33E-13 2.73E-13 4.00E-14 2.15E-14 4.93E-13 7.19E-13 1.26E-13
7.43E-14
res: 9.20E-14 9.20E-14 3.03E-11
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7467E-01 -6.7224E-01 -6.7128E-01 5.2622E-02 2.1342E-01
2.2278E-01 2.5973E-01 2.7346E-01 2.9403E-01 4.7420E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.34E-13 2.45E-13 3.86E-14 3.56E-14 4.64E-13 7.35E-14 2.64E-13
4.76E-14
res: 5.09E-14 3.60E-14 1.12E-10
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.64E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7368E-01 -6.7215E-01 -6.7183E-01 4.6389E-02 2.2539E-01
2.3092E-01 2.4668E-01 2.6262E-01 2.9567E-01 5.0253E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.69E-13 3.65E-13 8.69E-14 8.69E-14 8.63E-13 1.57E-13 1.57E-13
3.27E-13
res: 3.27E-13 5.98E-13 7.54E-13
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7685E-01 -6.7263E-01 -6.7263E-01 1.1443E-01 1.8483E-01
1.8483E-01 2.9200E-01 2.9200E-01 3.3474E-01 3.7588E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.69E-13 3.54E-13 1.29E-13 7.52E-14 1.06E-12 2.44E-13 2.92E-13
3.23E-13
res: 2.16E-13 1.03E-12 1.81E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7676E-01 -6.7371E-01 -6.7234E-01 1.3199E-01 1.7625E-01
1.8322E-01 2.9128E-01 2.9465E-01 3.4714E-01 3.5257E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.66E-13 3.40E-13 1.76E-13 5.57E-14 1.12E-12 3.47E-13 6.09E-13
1.74E-14
res: 1.33E-13 1.85E-12 1.50E-11
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7648E-01 -6.7486E-01 -6.7200E-01 1.4968E-01 1.6949E-01
1.7817E-01 2.9039E-01 2.9383E-01 3.3919E-01 3.5918E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.59E-13 2.30E-13 3.20E-13 3.80E-14 4.68E-13 1.71E-12 4.31E-13
4.11E-13
res: 8.93E-13 1.12E-12 7.71E-13
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7597E-01 -6.7597E-01 -6.7173E-01 1.6474E-01 1.6474E-01
1.6966E-01 2.9025E-01 2.9025E-01 3.3840E-01 3.7369E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.90E-13 3.41E-13 1.36E-13 9.89E-14 1.35E-12 7.71E-13 1.64E-13
5.60E-13
res: 1.38E-13 4.65E-12 4.20E-12
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7646E-01 -6.7397E-01 -6.7274E-01 1.4651E-01 1.7019E-01
1.8076E-01 2.9304E-01 2.9588E-01 3.3597E-01 3.5815E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.89E-13 3.32E-13 1.65E-13 8.31E-14 4.31E-13 1.64E-12 2.13E-13
7.36E-13
res: 7.10E-15 6.55E-12 8.80E-13
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.57E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7627E-01 -6.7461E-01 -6.7248E-01 1.5749E-01 1.6364E-01
1.7867E-01 2.9254E-01 2.9571E-01 3.3095E-01 3.6401E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.46E-13 3.71E-13 2.92E-14 1.10E-14 6.70E-13 1.11E-12 2.71E-14
3.37E-13
res: 2.93E-13 2.95E-13 5.73E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7770E-01 -6.7312E-01 -6.7087E-01 1.0068E-01 1.7775E-01
2.0610E-01 2.7727E-01 2.9373E-01 3.1387E-01 3.9186E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.46E-13 3.50E-13 7.35E-14 1.80E-14 6.55E-13 5.96E-13 3.09E-13
1.24E-13
res: 1.62E-13 9.05E-13 1.39E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7682E-01 -6.7323E-01 -6.7131E-01 9.2818E-02 1.8741E-01
2.0633E-01 2.7181E-01 2.9332E-01 3.0869E-01 4.0830E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.40E-13 3.46E-13 4.47E-14 1.87E-14 6.18E-13 1.03E-12 6.96E-14
2.20E-13
res: 1.24E-13 2.54E-13 7.59E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.70E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7678E-01 -6.7304E-01 -6.7126E-01 8.6982E-02 1.8938E-01
2.1315E-01 2.6641E-01 2.9411E-01 3.0030E-01 4.1469E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 2.39E-13 3.26E-13 7.42E-14 1.97E-14 5.88E-13 1.32E-13 5.55E-13
3.57E-14
res: 2.57E-13 1.68E-13 2.67E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7613E-01 -6.7314E-01 -6.7159E-01 8.2227E-02 1.9606E-01
2.1486E-01 2.6107E-01 2.9109E-01 2.9796E-01 4.3196E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.33E-13 3.12E-13 5.59E-14 3.11E-14 5.64E-13 6.11E-13 1.92E-13
1.82E-13
res: 1.73E-13 6.37E-14 1.92E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7568E-01 -6.7300E-01 -6.7189E-01 7.6547E-02 2.0148E-01
2.2271E-01 2.5271E-01 2.8478E-01 2.9538E-01 4.4427E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.31E-13 2.82E-13 5.83E-14 4.72E-14 5.47E-13 6.31E-14 3.81E-13
6.61E-14
res: 7.34E-14 9.10E-14 1.26E-11
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.10E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7473E-01 -6.7297E-01 -6.7258E-01 7.0954E-02 2.1208E-01
2.3162E-01 2.4058E-01 2.7334E-01 2.9550E-01 4.7278E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.90E-13 3.18E-13 1.47E-13 1.47E-13 1.66E-12 2.71E-13 2.71E-13
6.90E-14
res: 6.90E-14 4.09E-13 1.37E-12
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7567E-01 -6.7388E-01 -6.7388E-01 1.5865E-01 1.7296E-01
1.7296E-01 2.9613E-01 2.9613E-01 3.1993E-01 3.7334E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.90E-13 2.07E-13 2.94E-13 1.21E-13 4.15E-13 2.13E-12 2.68E-13
4.59E-15
res: 4.54E-15 1.43E-12 2.32E-12
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7510E-01 -6.7510E-01 -6.7330E-01 1.6717E-01 1.6717E-01
1.7120E-01 2.9603E-01 2.9603E-01 3.1792E-01 3.8395E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.49E-13 3.89E-13 1.28E-14 1.09E-14 8.69E-13 7.64E-13 2.33E-14
4.50E-13
res: 3.96E-14 2.62E-14 3.06E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7840E-01 -6.7337E-01 -6.7087E-01 1.2374E-01 1.6182E-01
2.0312E-01 2.7730E-01 2.9570E-01 3.2739E-01 3.7287E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 2.51E-13 3.74E-13 7.33E-14 2.24E-14 8.77E-13 1.04E-12 1.48E-13
4.41E-13
res: 2.20E-13 1.79E-12 5.21E-12
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7774E-01 -6.7391E-01 -6.7134E-01 1.2684E-01 1.6710E-01
1.9974E-01 2.7492E-01 2.9491E-01 3.3165E-01 3.6965E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.43E-13 3.82E-13 3.04E-14 2.06E-14 8.01E-13 9.29E-13 4.83E-14
3.24E-13
res: 1.38E-13 4.54E-13 3.81E-12
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7807E-01 -6.7354E-01 -6.7125E-01 1.2082E-01 1.6674E-01
2.0749E-01 2.6873E-01 2.9681E-01 3.2314E-01 3.7705E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.50E-13 3.59E-13 1.38E-13 2.15E-14 7.48E-13 2.44E-13 6.12E-13
7.20E-14
res: 1.17E-13 5.02E-13 1.45E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7709E-01 -6.7447E-01 -6.7155E-01 1.2649E-01 1.7512E-01
1.9373E-01 2.7752E-01 2.9100E-01 3.3516E-01 3.7043E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.41E-13 3.62E-13 9.95E-14 2.17E-14 6.85E-13 6.08E-13 4.31E-13
1.18E-13
res: 5.74E-13 2.09E-12 1.06E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7722E-01 -6.7410E-01 -6.7167E-01 1.1692E-01 1.7706E-01
2.0514E-01 2.6777E-01 2.9166E-01 3.2250E-01 3.8555E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 2.33E-13 3.64E-13 5.58E-14 3.38E-14 6.03E-13 9.30E-13 1.19E-13
3.15E-13
res: 2.66E-13 6.38E-13 6.27E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7735E-01 -6.7370E-01 -6.7185E-01 1.1153E-01 1.7752E-01
2.1536E-01 2.5868E-01 2.9507E-01 3.1230E-01 3.9326E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 2.31E-13 3.48E-13 1.02E-13 3.10E-14 6.94E-13 1.43E-13 7.18E-13
1.06E-13
res: 2.10E-13 3.50E-13 2.37E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7670E-01 -6.7408E-01 -6.7213E-01 1.0798E-01 1.8463E-01
2.1460E-01 2.5927E-01 2.8869E-01 3.1019E-01 4.0745E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.21E-13 3.38E-13 7.60E-14 5.36E-14 6.49E-13 5.60E-13 3.24E-13
3.96E-13
res: 3.88E-13 3.56E-13 1.52E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7642E-01 -6.7382E-01 -6.7262E-01 1.0292E-01 1.8820E-01
2.2560E-01 2.4959E-01 2.9046E-01 2.9885E-01 4.2063E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157659 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.040 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.900 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.530 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.035 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 5558
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3899E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00484 0.01032 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01032 1.00915 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04257 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04257 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08114 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04257 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3899E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 5 -37.005099481888 -7.923E-12 7.816E-06 1.141E-09 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0481004E-01 hartree

Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.30 -0.426 0.186
-0.604E-01 -0.193E-03

****** TOTAL Dij in Ha (atom 1) *****
1.68375 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000
-0.05331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000
0.44393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07485 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07485 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07480 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07485 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.71E-14 6.52E-16 2.92E-16 2.27E-16 2.86E-14 2.35E-15 4.25E-16
1.81E-16
res: 7.16E-16 3.96E-15 1.43E-07
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.33E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7102E-01 -6.7073E-01 -6.7073E-01 5.3295E-03 2.3895E-01
2.3895E-01 2.4285E-01 2.8256E-01 2.8256E-01 5.5300E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.72E-14 6.00E-15 1.74E-15 2.74E-16 2.90E-14 3.39E-16 2.67E-14
1.21E-15
res: 1.32E-14 1.77E-15 7.95E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.95E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7246E-01 -6.7118E-01 -6.7073E-01 1.9536E-02 2.3057E-01
2.3133E-01 2.5416E-01 2.7623E-01 2.8372E-01 5.3433E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.07E-14 1.54E-14 1.80E-15 3.45E-16 2.94E-14 4.39E-14 2.69E-16
2.95E-15
res: 1.72E-15 4.00E-15 4.46E-13
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.62E-02 2.12E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7471E-01 -6.7196E-01 -6.7073E-01 4.6172E-02 2.1242E-01
2.1878E-01 2.7464E-01 2.7662E-01 2.8632E-01 4.7501E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 2.35E-14 1.89E-14 1.78E-15 3.61E-16 3.41E-14 4.60E-14 3.00E-16
1.30E-15
res: 7.28E-15 5.09E-15 5.75E-14
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.11E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.91E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7692E-01 -6.7274E-01 -6.7073E-01 8.1116E-02 1.8919E-01
2.0847E-01 2.8029E-01 2.9051E-01 3.0135E-01 4.1405E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.39E-14 2.00E-14 7.58E-16 2.98E-16 3.68E-14 4.23E-14 3.05E-16
2.32E-15
res: 3.46E-16 4.42E-15 2.60E-14
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.67E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7827E-01 -6.7323E-01 -6.7074E-01 1.1482E-01 1.6740E-01
2.0264E-01 2.8103E-01 2.9429E-01 3.2382E-01 3.7798E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.63E-14 1.66E-15 1.07E-15 3.70E-16 2.89E-14 4.87E-16 5.74E-15
4.00E-16
res: 2.12E-14 6.57E-16 5.53E-11
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.25E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7165E-01 -6.7098E-01 -6.7084E-01 1.2509E-02 2.3582E-01
2.3646E-01 2.4717E-01 2.7450E-01 2.8592E-01 5.4499E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.54E-14 4.08E-15 4.41E-15 1.65E-15 2.92E-14 2.19E-14 6.23E-15
2.09E-15
res: 4.47E-15 1.06E-14 7.31E-14
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.64E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.80E-01 2.80E-01 5.31E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7319E-01 -6.7101E-01 -6.7101E-01 2.6440E-02 2.2568E-01
2.2568E-01 2.6153E-01 2.8040E-01 2.8040E-01 5.3137E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.93E-14 1.23E-14 1.53E-15 3.08E-15 3.00E-14 2.62E-15 1.91E-14
5.80E-15
res: 2.12E-15 5.42E-15 9.10E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.98E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7420E-01 -6.7153E-01 -6.7099E-01 3.9828E-02 2.1736E-01
2.1998E-01 2.7137E-01 2.7423E-01 2.8710E-01 5.0413E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.08E-14 1.54E-14 3.51E-15 9.77E-16 3.05E-14 3.27E-14 1.58E-15
3.35E-15
res: 6.66E-15 4.54E-15 6.39E-13
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.27E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7515E-01 -6.7181E-01 -6.7104E-01 5.2661E-02 2.0858E-01
2.1304E-01 2.7929E-01 2.8305E-01 2.8628E-01 4.7468E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.30E-14 1.80E-14 2.97E-15 1.06E-15 3.10E-14 2.72E-14 6.42E-15
1.24E-15
res: 3.27E-15 9.67E-15 1.47E-13
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.08E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7608E-01 -6.7243E-01 -6.7110E-01 7.0777E-02 1.9810E-01
2.0850E-01 2.7656E-01 2.9133E-01 2.9540E-01 4.3895E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.44E-14 1.92E-14 2.70E-15 1.20E-15 3.16E-14 3.39E-14 1.87E-15
7.95E-16
res: 5.60E-15 1.05E-14 6.49E-14
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.73E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7690E-01 -6.7278E-01 -6.7107E-01 8.7278E-02 1.8781E-01
2.0306E-01 2.8258E-01 2.9127E-01 3.0875E-01 4.0966E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 2.42E-14 1.96E-14 3.02E-15 1.14E-15 3.12E-14 3.55E-14 3.34E-15
2.40E-15
res: 2.40E-15 1.35E-14 6.17E-14
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.00E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7749E-01 -6.7330E-01 -6.7115E-01 1.0672E-01 1.7728E-01
2.0045E-01 2.8059E-01 2.9379E-01 3.2108E-01 3.8561E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.48E-14 1.98E-14 2.30E-15 1.29E-15 3.25E-14 4.02E-14 1.96E-15
2.29E-15
res: 2.78E-16 7.03E-15 2.65E-14
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7792E-01 -6.7343E-01 -6.7110E-01 1.2120E-01 1.6734E-01
1.9768E-01 2.8356E-01 2.9472E-01 3.3036E-01 3.7074E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.48E-14 1.97E-14 2.55E-15 1.23E-15 2.67E-14 4.41E-14 2.50E-15
3.34E-15
res: 9.35E-16 6.43E-15 4.63E-14
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.30E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7801E-01 -6.7365E-01 -6.7116E-01 1.3046E-01 1.6172E-01
1.9751E-01 2.8085E-01 2.9545E-01 3.3437E-01 3.6517E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.91E-14 1.20E-14 1.85E-15 5.32E-16 2.95E-14 3.32E-14 2.34E-15
2.18E-15
res: 4.16E-15 3.60E-15 7.75E-11
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 3.32E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7354E-01 -6.7162E-01 -6.7088E-01 3.3182E-02 2.2337E-01
2.2567E-01 2.6307E-01 2.6929E-01 2.8854E-01 5.0788E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.54E-14 3.43E-15 2.74E-15 8.53E-16 2.95E-14 1.74E-14 1.19E-15
6.00E-16
res: 3.54E-14 1.07E-15 2.92E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.65E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7259E-01 -6.7147E-01 -6.7122E-01 2.6467E-02 2.3219E-01
2.3272E-01 2.5375E-01 2.6076E-01 2.9124E-01 5.3523E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.53E-14 2.10E-14 2.10E-15 2.10E-15 3.29E-14 3.64E-15 3.64E-15
1.68E-15
res: 1.68E-15 1.49E-14 2.89E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.51E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7581E-01 -6.7163E-01 -6.7163E-01 6.5137E-02 2.0379E-01
2.0379E-01 2.8518E-01 2.8518E-01 2.9488E-01 4.6586E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.48E-14 1.98E-14 3.57E-15 1.92E-15 3.36E-14 6.65E-15 1.16E-14
8.16E-16
res: 1.92E-15 1.49E-14 2.77E-13
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.26E-02 1.93E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7647E-01 -6.7245E-01 -6.7149E-01 8.2614E-02 1.9350E-01
2.0008E-01 2.8263E-01 2.9120E-01 3.0775E-01 4.2596E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.50E-14 1.95E-14 5.32E-15 1.27E-15 3.90E-14 1.01E-14 1.70E-14
1.38E-15
res: 1.73E-15 1.54E-14 7.65E-14
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.97E-01
2.80E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7694E-01 -6.7342E-01 -6.7146E-01 1.0366E-01 1.8370E-01
1.9741E-01 2.7952E-01 2.9338E-01 3.2089E-01 3.9306E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.58E-14 2.01E-14 3.96E-15 2.64E-15 3.57E-14 1.91E-14 4.48E-15
5.32E-16
res: 1.70E-15 1.63E-14 1.09E-13
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.89E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.98E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7687E-01 -6.7278E-01 -6.7172E-01 9.8867E-02 1.8608E-01
1.9435E-01 2.8700E-01 2.9199E-01 3.2102E-01 3.9826E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.61E-14 1.96E-14 5.28E-15 2.30E-15 3.95E-14 2.82E-14 8.36E-15
1.52E-15
res: 1.11E-15 2.15E-14 8.23E-14
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7713E-01 -6.7354E-01 -6.7167E-01 1.1783E-01 1.7696E-01
1.9161E-01 2.8601E-01 2.9410E-01 3.3329E-01 3.7211E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.58E-14 1.92E-14 7.15E-15 1.72E-15 3.84E-14 3.59E-14 1.37E-14
4.74E-15
res: 5.98E-15 2.55E-14 1.35E-13
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.37E-01 1.68E-01 1.88E-01
2.83E-01
ene: 2.94E-01 3.45E-01 3.55E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7714E-01 -6.7445E-01 -6.7159E-01 1.3749E-01 1.6831E-01
1.8841E-01 2.8344E-01 2.9359E-01 3.4499E-01 3.5542E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 2.68E-14 1.92E-14 4.93E-15 2.98E-15 3.59E-14 3.96E-14 4.89E-15
2.14E-15
res: 2.12E-16 1.95E-14 2.75E-14
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7728E-01 -6.7374E-01 -6.7178E-01 1.3272E-01 1.6796E-01
1.8960E-01 2.8803E-01 2.9534E-01 3.4243E-01 3.5599E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 2.67E-14 1.90E-14 5.76E-15 2.55E-15 2.09E-14 5.68E-14 6.03E-15
3.14E-15
res: 4.49E-16 1.62E-14 3.39E-14
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7727E-01 -6.7410E-01 -6.7171E-01 1.4271E-01 1.6205E-01
1.8854E-01 2.8660E-01 2.9543E-01 3.4704E-01 3.5001E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.23E-14 1.75E-14 2.00E-15 5.18E-16 2.94E-14 4.18E-14 1.01E-15
1.94E-15
res: 3.93E-15 3.84E-15 8.84E-14
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.46E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.42E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7585E-01 -6.7245E-01 -6.7087E-01 6.4554E-02 2.0102E-01
2.1434E-01 2.7292E-01 2.8736E-01 2.9131E-01 4.4247E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.19E-14 1.64E-14 2.63E-15 1.31E-15 3.02E-14 4.45E-15 1.68E-14
1.11E-15
res: 7.63E-15 1.70E-15 1.96E-12
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.89E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7525E-01 -6.7226E-01 -6.7120E-01 5.8858E-02 2.0718E-01
2.1628E-01 2.6688E-01 2.8241E-01 2.9308E-01 4.6455E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.13E-14 1.56E-14 2.16E-15 1.03E-15 2.94E-14 2.86E-14 4.39E-15
1.76E-15
res: 2.99E-15 1.62E-15 6.18E-13
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.26E-02 2.13E-01 2.23E-01
2.60E-01
ene: 2.73E-01 2.94E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7468E-01 -6.7224E-01 -6.7128E-01 5.2622E-02 2.1342E-01
2.2278E-01 2.5973E-01 2.7346E-01 2.9403E-01 4.7420E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.10E-14 1.43E-14 2.04E-15 1.82E-15 3.00E-14 2.64E-15 9.68E-15
1.30E-15
res: 1.36E-15 1.16E-15 3.30E-11
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.64E-02 2.25E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7368E-01 -6.7215E-01 -6.7183E-01 4.6389E-02 2.2539E-01
2.3092E-01 2.4668E-01 2.6262E-01 2.9567E-01 5.0253E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.60E-14 2.00E-14 4.52E-15 4.52E-15 4.75E-14 8.55E-15 8.55E-15
3.37E-16
res: 3.37E-16 1.99E-14 9.56E-14
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.14E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7685E-01 -6.7263E-01 -6.7263E-01 1.1443E-01 1.8483E-01
1.8483E-01 2.9200E-01 2.9200E-01 3.3474E-01 3.7588E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.62E-14 1.92E-14 6.76E-15 3.90E-15 4.95E-14 1.35E-14 1.39E-14
8.42E-16
res: 7.36E-16 2.60E-14 3.52E-14
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7676E-01 -6.7371E-01 -6.7234E-01 1.3199E-01 1.7625E-01
1.8322E-01 2.9128E-01 2.9465E-01 3.4714E-01 3.5257E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.61E-14 1.84E-14 9.26E-15 2.91E-15 4.79E-14 1.81E-14 2.27E-14
1.07E-15
res: 1.96E-15 2.93E-14 8.35E-14
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.69E-01 1.78E-01
2.90E-01
ene: 2.94E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7648E-01 -6.7486E-01 -6.7200E-01 1.4968E-01 1.6949E-01
1.7817E-01 2.9039E-01 2.9383E-01 3.3919E-01 3.5918E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.56E-14 1.21E-14 1.76E-14 2.02E-15 2.51E-14 6.74E-14 1.51E-14
2.26E-14
res: 1.95E-15 1.89E-13 2.95E-14
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.38E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7597E-01 -6.7597E-01 -6.7173E-01 1.6474E-01 1.6474E-01
1.6966E-01 2.9025E-01 2.9025E-01 3.3840E-01 3.7369E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.70E-14 1.84E-14 7.20E-15 5.13E-15 4.92E-14 3.71E-14 9.65E-15
1.32E-15
res: 2.98E-16 3.10E-14 3.36E-14
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7646E-01 -6.7397E-01 -6.7274E-01 1.4651E-01 1.7019E-01
1.8076E-01 2.9304E-01 2.9588E-01 3.3597E-01 3.5815E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.65E-14 1.78E-14 8.70E-15 4.33E-15 1.95E-14 6.76E-14 1.16E-14
3.32E-15
res: 2.18E-16 6.76E-14 1.43E-13
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.57E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7627E-01 -6.7461E-01 -6.7248E-01 1.5749E-01 1.6364E-01
1.7867E-01 2.9254E-01 2.9571E-01 3.3095E-01 3.6401E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.33E-14 1.96E-14 1.60E-15 4.91E-16 3.07E-14 4.30E-14 6.73E-16
3.38E-15
res: 2.53E-15 7.25E-15 5.40E-14
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7770E-01 -6.7312E-01 -6.7087E-01 1.0068E-01 1.7775E-01
2.0610E-01 2.7727E-01 2.9373E-01 3.1387E-01 3.9186E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.40E-14 1.90E-14 3.93E-15 8.60E-16 3.21E-14 2.79E-14 1.11E-14
2.09E-15
res: 2.40E-15 1.13E-14 2.28E-13
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.28E-02 1.87E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7682E-01 -6.7323E-01 -6.7131E-01 9.2818E-02 1.8741E-01
2.0633E-01 2.7181E-01 2.9332E-01 3.0869E-01 4.0830E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.32E-14 1.87E-14 2.47E-15 9.06E-16 3.43E-14 3.74E-14 2.33E-15
4.68E-15
res: 1.83E-15 5.90E-15 7.53E-14
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.70E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7678E-01 -6.7304E-01 -6.7127E-01 8.6982E-02 1.8938E-01
2.1315E-01 2.6641E-01 2.9411E-01 3.0030E-01 4.1469E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 2.29E-14 1.80E-14 3.98E-15 9.65E-16 3.57E-14 6.07E-15 2.07E-14
1.22E-15
res: 5.68E-15 4.99E-15 8.52E-14
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.22E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7613E-01 -6.7314E-01 -6.7159E-01 8.2227E-02 1.9606E-01
2.1486E-01 2.6107E-01 2.9109E-01 2.9796E-01 4.3196E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.22E-14 1.74E-14 3.07E-15 1.58E-15 3.39E-14 2.67E-14 6.82E-15
5.68E-15
res: 3.90E-15 2.16E-15 2.05E-13
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.65E-02 2.01E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.95E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7568E-01 -6.7300E-01 -6.7189E-01 7.6547E-02 2.0148E-01
2.2271E-01 2.5271E-01 2.8478E-01 2.9538E-01 4.4427E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.16E-14 1.59E-14 3.18E-15 2.51E-15 3.12E-14 2.18E-15 1.36E-14
2.63E-15
res: 1.53E-15 2.73E-15 1.27E-13
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.10E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7473E-01 -6.7297E-01 -6.7258E-01 7.0954E-02 2.1208E-01
2.3162E-01 2.4058E-01 2.7334E-01 2.9550E-01 4.7278E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.67E-14 1.73E-14 7.68E-15 7.68E-15 6.87E-14 1.56E-14 1.56E-14
1.75E-15
res: 1.75E-15 3.02E-14 1.55E-13
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7567E-01 -6.7388E-01 -6.7388E-01 1.5865E-01 1.7296E-01
1.7296E-01 2.9613E-01 2.9613E-01 3.1993E-01 3.7334E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.68E-14 1.08E-14 1.62E-14 6.32E-15 2.45E-14 7.18E-14 1.43E-14
1.86E-16
res: 6.89E-16 2.79E-14 1.34E-13
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7510E-01 -6.7510E-01 -6.7330E-01 1.6717E-01 1.6717E-01
1.7120E-01 2.9603E-01 2.9603E-01 3.1792E-01 3.8395E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.39E-14 2.01E-14 6.03E-16 4.89E-16 3.34E-14 3.66E-14 5.54E-16
3.35E-15
res: 1.57E-15 1.17E-15 4.64E-14
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7840E-01 -6.7337E-01 -6.7087E-01 1.2374E-01 1.6182E-01
2.0312E-01 2.7730E-01 2.9570E-01 3.2739E-01 3.7287E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 2.52E-14 1.98E-14 3.89E-15 1.11E-15 3.17E-14 4.07E-14 5.16E-15
4.75E-15
res: 4.48E-15 8.54E-15 1.54E-13
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7774E-01 -6.7391E-01 -6.7134E-01 1.2684E-01 1.6710E-01
1.9974E-01 2.7492E-01 2.9491E-01 3.3165E-01 3.6965E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.43E-14 2.01E-14 1.59E-15 1.03E-15 3.49E-14 4.22E-14 1.58E-15
5.28E-15
res: 4.79E-15 6.23E-15 3.33E-14
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.21E-01 1.67E-01 2.07E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7807E-01 -6.7354E-01 -6.7125E-01 1.2082E-01 1.6674E-01
2.0749E-01 2.6873E-01 2.9681E-01 3.2314E-01 3.7705E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.46E-14 1.95E-14 7.33E-15 1.12E-15 4.05E-14 1.31E-14 2.38E-14
3.34E-15
res: 3.64E-15 1.55E-14 4.84E-14
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.26E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.35E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7710E-01 -6.7447E-01 -6.7155E-01 1.2649E-01 1.7512E-01
1.9373E-01 2.7752E-01 2.9100E-01 3.3516E-01 3.7043E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.39E-14 1.96E-14 5.35E-15 1.15E-15 3.87E-14 2.89E-14 1.58E-14
3.47E-15
res: 4.96E-15 1.09E-14 2.85E-13
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.22E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7722E-01 -6.7410E-01 -6.7167E-01 1.1692E-01 1.7706E-01
2.0514E-01 2.6777E-01 2.9166E-01 3.2250E-01 3.8555E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 2.31E-14 1.96E-14 3.08E-15 1.78E-15 3.23E-14 3.52E-14 4.16E-15
8.52E-15
res: 5.66E-15 8.66E-15 6.26E-14
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7735E-01 -6.7370E-01 -6.7185E-01 1.1153E-01 1.7752E-01
2.1536E-01 2.5868E-01 2.9507E-01 3.1230E-01 3.9326E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 2.27E-14 1.92E-14 5.56E-15 1.72E-15 3.36E-14 7.04E-15 2.60E-14
2.12E-15
res: 5.95E-15 8.44E-15 5.38E-13
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.07E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7670E-01 -6.7408E-01 -6.7213E-01 1.0798E-01 1.8463E-01
2.1460E-01 2.5927E-01 2.8869E-01 3.1019E-01 4.0745E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.18E-14 1.87E-14 4.24E-15 2.99E-15 3.16E-14 2.56E-14 1.11E-14
1.24E-14
res: 6.35E-15 6.63E-15 3.16E-13
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.90E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7642E-01 -6.7382E-01 -6.7262E-01 1.0292E-01 1.8820E-01
2.2560E-01 2.4959E-01 2.9046E-01 2.9885E-01 4.2063E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157659 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.040 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.025 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.097 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.900 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.530 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.035 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 5932
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3899E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00484 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01031 1.00915 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04257 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04257 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08114 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04257 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6354E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3899E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 6 -37.005099481889 -3.055E-13 3.165E-06 2.727E-11 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0481007E-01 hartree

At SCF step 6, etot is converged :
for the second time, diff in etot= 3.055E-13 < toldfe= 1.000E-09
forstrnps : usepaw= 1
strhar : before mpi_comm, harstr= 7.832311760722369E-002
7.832311760722370E-002 7.832311760722370E-002 1.383306446819943E-016
2.628173828740643E-017 -4.137247727568905E-017
strhar : after mpi_comm, harstr= 7.832311760722369E-002
7.832311760722370E-002 7.832311760722370E-002 1.383306446819943E-016
2.628173828740643E-017 -4.137247727568905E-017
strhar : ehart,ucvol= 9.60756118365255 256.910481645192

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.04572546E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.04572546E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.04572546E-06 sigma(2 1)= 0.00000000E+00

ioarr: writing density data
ioarr: file name is expl.out_TIM1_DEN
ioarr: data written to disk file expl.out_TIM1_DEN

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.689344020559226
Compensation charge over fine fft grid = 0.689345229567543

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.68375 -0.45829 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45829 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000 -0.05331
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02329 0.00000 0.00000
-0.05331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000 0.44393
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05331 0.00000 0.00000
0.44393 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07485 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07485 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07480 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07485 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
2.00484 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01031 1.00915 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00317 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00317
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00317 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00317 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00317 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00317 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04257 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04257 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08114 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04257 ...
... only 12 components have been written...

Unit cell characteristics :
acell= 8.0094729622E+00 8.0094729622E+00 8.0094729622E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5691048165E+02 Bohr^3
lengths= 6.9364070562E+00 6.9364070562E+00 6.9364070562E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

fconv : at Broyd/MD step 1, gradients have not converged yet.
max grad (force/stress) = 2.0457E-04 > tolmxf= 5.0000E-05 ha/bohr (free
atoms)

BROYDEN STEP NUMBER 2
------------------------------------------------------
line minimization, algorithm 4
lambda etotal dedv d2edv2
old point : 0.0000E+00 -3.7005099374E+01 -1.1125E-07 5.9241E-09
new point : 1.0000E+00 -3.7005099482E+01 -1.0374E-07 9.2021E-09
predicted point : 5.9249E+00 -3.7005099791E+01 3.7389E-22 3.5834E-08

Unit cell characteristics (before scfcv) :
acell= 8.0068773460E+00 8.0068773460E+00 8.0068773460E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5666079296E+02 Bohr^3

xred=
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 60.000 => boxcut(ratio)= 2.23336

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= 74.818615 Hartrees makes boxcut=2

ewald : nr and ng are 1 and 25

****** TOTAL Dij in Ha (atom 1) *****
1.68401 -0.45836 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45836 0.12843 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02351 0.00000 0.00000 -0.05302 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02351 0.00000 0.00000 -0.05302
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02351 0.00000 0.00000
-0.05302 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05302 0.00000 0.00000 0.44360 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05302 0.00000 0.00000 0.44360
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05302 0.00000 0.00000
0.44360 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07505 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07505 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07500 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07505 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.97E-09 8.17E-07 1.02E-06 1.02E-06 7.37E-08 1.89E-07 2.33E-07
1.66E-07
res: 9.28E-07 6.05E-07 5.75E-05
ene: -1.35E+00 -6.72E-01 -6.72E-01 -6.72E-01 5.70E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.54E-01
res: 2.69E-09 2.23E-09 2.10E-10 3.05E-10 1.66E-08 2.22E-11 3.08E-11
1.06E-10
res: 4.88E-11 5.06E-11 3.79E-06
ene: -1.35E+00 -6.72E-01 -6.72E-01 -6.72E-01 5.70E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.82E-01 2.82E-01 5.54E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7196E-01 -6.7166E-01 -6.7166E-01 5.7016E-03 2.3862E-01
2.3862E-01 2.4252E-01 2.8218E-01 2.8218E-01 5.5371E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 2.68E-09 1.26E-05 7.58E-06 4.64E-06 1.91E-05 2.67E-06 3.19E-07
1.32E-05
res: 5.24E-06 6.85E-06 2.23E-06
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 1.99E-02 2.30E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.83E-01 5.35E-01
res: 2.73E-09 1.31E-08 1.67E-08 7.02E-09 3.08E-06 2.82E-10 1.07E-09
8.67E-10
res: 4.67E-11 1.27E-10 1.06E-07
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 1.99E-02 2.30E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.83E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3480E+00 -6.7339E-01 -6.7211E-01 -6.7167E-01 1.9914E-02 2.3029E-01
2.3108E-01 2.5382E-01 2.7587E-01 2.8334E-01 5.3477E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 5.73E-09 7.33E-08 5.42E-08 7.56E-08 1.71E-07 5.46E-07 2.08E-08
1.22E-07
res: 2.60E-08 4.03E-07 6.61E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 4.66E-02 2.12E-01 2.19E-01
2.74E-01
ene: 2.76E-01 2.86E-01 4.75E-01
res: 3.44E-09 6.27E-09 8.75E-10 1.67E-10 2.60E-08 2.25E-09 4.94E-11
5.42E-10
res: 1.65E-10 6.09E-11 8.16E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 4.66E-02 2.12E-01 2.19E-01
2.74E-01
ene: 2.76E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3477E+00 -6.7564E-01 -6.7289E-01 -6.7167E-01 4.6556E-02 2.1233E-01
2.1854E-01 2.7427E-01 2.7624E-01 2.8592E-01 4.7524E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 8.28E-09 4.55E-06 3.28E-06 8.24E-06 3.37E-05 2.48E-05 6.65E-06
1.05E-05
res: 5.98E-05 1.22E-05 9.45E-05
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 8.15E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
res: 3.98E-09 1.56E-08 1.43E-08 6.09E-09 8.95E-09 5.59E-09 1.53E-09
2.02E-09
res: 5.72E-09 1.11E-09 7.36E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 8.15E-02 1.89E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7785E-01 -6.7367E-01 -6.7167E-01 8.1487E-02 1.8929E-01
2.0827E-01 2.7990E-01 2.9008E-01 3.0092E-01 4.1408E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 8.75E-09 1.50E-07 2.69E-07 4.98E-07 2.60E-07 2.34E-07 4.63E-07
7.70E-07
res: 5.82E-07 3.96E-07 3.47E-06
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.15E-01 1.68E-01 2.02E-01
2.81E-01
ene: 2.94E-01 3.23E-01 3.78E-01
res: 4.22E-09 8.57E-09 1.54E-09 4.57E-10 3.65E-09 9.78E-09 1.11E-10
5.39E-10
res: 4.31E-10 4.76E-10 4.08E-09
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.15E-01 1.68E-01 2.02E-01
2.81E-01
ene: 2.94E-01 3.23E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7920E-01 -6.7416E-01 -6.7167E-01 1.1508E-01 1.6777E-01
2.0246E-01 2.8066E-01 2.9383E-01 3.2329E-01 3.7781E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 2.00E-09 1.68E-06 1.68E-06 4.60E-07 1.53E-06 1.05E-06 2.66E-07
9.09E-07
res: 1.23E-06 2.47E-06 4.15E-07
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 1.29E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.46E-01
res: 2.62E-09 3.18E-09 2.46E-09 7.22E-10 2.62E-07 8.84E-11 1.84E-10
1.65E-10
res: 7.55E-11 3.18E-11 3.70E-08
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 1.29E-02 2.36E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.86E-01 5.46E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3481E+00 -6.7258E-01 -6.7192E-01 -6.7177E-01 1.2884E-02 2.3551E-01
2.3617E-01 2.4683E-01 2.7417E-01 2.8553E-01 5.4557E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 2.05E-09 6.62E-09 1.29E-09 1.24E-09 2.99E-08 1.67E-07 4.96E-08
1.71E-08
res: 3.18E-08 8.17E-08 4.40E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 2.68E-02 2.25E-01 2.25E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.32E-01
res: 2.48E-09 1.34E-09 2.33E-09 2.41E-10 7.25E-09 2.85E-10 3.83E-10
5.57E-10
res: 4.06E-11 8.76E-11 3.59E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 2.68E-02 2.25E-01 2.25E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.32E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3479E+00 -6.7412E-01 -6.7194E-01 -6.7194E-01 2.6821E-02 2.2545E-01
2.2545E-01 2.6118E-01 2.8003E-01 2.8003E-01 5.3182E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 4.84E-09 5.01E-08 4.19E-08 7.01E-08 2.30E-07 5.54E-08 1.79E-07
2.21E-07
res: 8.15E-08 1.21E-07 3.07E-06
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.72E-01 4.02E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.05E-01
res: 3.17E-09 5.08E-09 6.23E-10 1.49E-09 2.92E-08 6.54E-10 3.91E-10
7.82E-10
res: 7.56E-11 6.17E-11 2.71E-06
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.72E-01 4.02E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3478E+00 -6.7513E-01 -6.7246E-01 -6.7193E-01 4.0212E-02 2.1720E-01
2.1976E-01 2.7101E-01 2.7387E-01 2.8669E-01 5.0455E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 5.99E-09 1.09E-07 1.13E-07 1.17E-07 2.10E-07 4.00E-07 9.89E-08
3.65E-08
res: 1.34E-07 4.40E-07 8.03E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 5.30E-02 2.08E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
res: 3.45E-09 6.62E-09 2.08E-09 5.72E-10 3.62E-08 1.69E-09 3.71E-10
7.46E-11
res: 9.96E-10 2.10E-10 5.67E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 5.30E-02 2.08E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3477E+00 -6.7607E-01 -6.7274E-01 -6.7197E-01 5.3047E-02 2.0847E-01
2.1285E-01 2.7891E-01 2.8268E-01 2.8588E-01 4.7495E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 7.59E-09 3.70E-07 1.99E-07 4.01E-07 5.68E-07 1.43E-06 4.91E-07
1.74E-07
res: 1.41E-06 9.52E-07 1.09E-05
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 7.12E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
res: 3.90E-09 8.40E-09 1.69E-09 1.06E-09 4.00E-08 2.42E-09 6.19E-10
4.36E-10
res: 4.90E-10 1.27E-09 2.18E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 7.12E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3475E+00 -6.7701E-01 -6.7336E-01 -6.7204E-01 7.1162E-02 1.9808E-01
2.0834E-01 2.7619E-01 2.9089E-01 2.9502E-01 4.3917E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 8.35E-09 3.25E-08 5.49E-08 4.06E-08 1.51E-07 3.73E-07 5.79E-08
8.81E-08
res: 1.40E-07 2.44E-07 2.54E-06
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 8.77E-02 1.88E-01 2.03E-01
2.82E-01
ene: 2.91E-01 3.08E-01 4.10E-01
res: 4.12E-09 7.34E-09 1.09E-09 4.61E-10 7.13E-09 4.13E-09 4.99E-10
3.61E-10
res: 2.66E-10 1.32E-09 5.61E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 8.77E-02 1.88E-01 2.03E-01
2.82E-01
ene: 2.91E-01 3.08E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7782E-01 -6.7372E-01 -6.7201E-01 8.7651E-02 1.8788E-01
2.0291E-01 2.8218E-01 2.9084E-01 3.0834E-01 4.0976E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 8.85E-09 6.17E-08 1.20E-07 1.59E-07 1.60E-07 1.12E-06 1.69E-07
3.09E-07
res: 1.94E-07 4.92E-07 5.05E-06
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.07E-01 1.77E-01 2.00E-01
2.80E-01
ene: 2.93E-01 3.21E-01 3.86E-01
res: 4.27E-09 7.72E-09 1.57E-09 6.89E-10 6.33E-09 6.18E-09 7.32E-10
1.56E-09
res: 3.91E-10 1.78E-09 8.62E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.07E-01 1.77E-01 2.00E-01
2.80E-01
ene: 2.93E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7842E-01 -6.7423E-01 -6.7208E-01 1.0706E-01 1.7746E-01
2.0031E-01 2.8022E-01 2.9334E-01 3.2065E-01 3.8562E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 9.19E-09 2.36E-08 2.23E-08 3.30E-08 2.86E-07 4.76E-07 2.97E-08
8.55E-08
res: 2.03E-08 2.18E-07 1.65E-06
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.21E-01 1.68E-01 1.98E-01
2.83E-01
ene: 2.94E-01 3.30E-01 3.71E-01
res: 4.39E-09 7.23E-09 8.52E-10 4.48E-10 4.78E-09 9.09E-09 5.40E-10
7.78E-10
res: 3.44E-10 1.05E-09 3.14E-09
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.21E-01 1.68E-01 1.98E-01
2.83E-01
ene: 2.94E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7885E-01 -6.7436E-01 -6.7203E-01 1.2147E-01 1.6767E-01
1.9754E-01 2.8317E-01 2.9425E-01 3.2988E-01 3.7066E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 9.24E-09 3.72E-08 5.00E-08 8.63E-08 2.91E-07 4.39E-07 1.22E-07
2.22E-07
res: 2.18E-08 6.31E-08 1.85E-06
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.72E-01 1.31E-01 1.62E-01 1.97E-01
2.80E-01
ene: 2.95E-01 3.34E-01 3.65E-01
res: 4.39E-09 7.42E-09 1.12E-09 5.81E-10 3.27E-09 1.42E-08 6.92E-10
1.66E-09
res: 1.69E-10 6.98E-10 9.45E-09
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.72E-01 1.31E-01 1.62E-01 1.97E-01
2.80E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7893E-01 -6.7458E-01 -6.7209E-01 1.3065E-01 1.6213E-01
1.9738E-01 2.8049E-01 2.9500E-01 3.3387E-01 3.6507E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 4.42E-09 5.00E-08 4.93E-08 4.30E-08 1.89E-07 3.16E-07 4.56E-08
9.11E-08
res: 9.77E-08 1.54E-07 1.10E-06
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 3.36E-02 2.23E-01 2.25E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
res: 3.12E-09 5.09E-09 8.14E-10 1.96E-10 2.82E-08 8.92E-10 1.35E-10
4.46E-10
res: 6.02E-11 8.88E-11 8.14E-08
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 3.36E-02 2.23E-01 2.25E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3479E+00 -6.7447E-01 -6.7255E-01 -6.7181E-01 3.3565E-02 2.2320E-01
2.2542E-01 2.6271E-01 2.6896E-01 2.8813E-01 5.0823E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 2.10E-09 1.61E-08 5.05E-09 1.17E-08 4.73E-08 1.35E-07 1.36E-08
1.66E-08
res: 2.42E-07 2.87E-08 3.92E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 2.68E-02 2.32E-01 2.32E-01
2.53E-01
ene: 2.60E-01 2.91E-01 5.36E-01
res: 2.49E-09 1.11E-09 1.10E-09 2.73E-10 1.02E-08 5.22E-10 3.07E-10
1.87E-10
res: 1.04E-10 8.22E-11 1.68E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 2.68E-02 2.32E-01 2.32E-01
2.53E-01
ene: 2.60E-01 2.91E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3479E+00 -6.7352E-01 -6.7240E-01 -6.7216E-01 2.6848E-02 2.3195E-01
2.3245E-01 2.5340E-01 2.6049E-01 2.9081E-01 5.3563E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 9.17E-09 2.80E-08 3.62E-08 3.62E-08 1.02E-07 7.58E-08 7.58E-08
1.21E-07
res: 1.21E-07 1.81E-07 3.19E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 6.55E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
res: 4.40E-09 8.61E-09 7.11E-10 7.11E-10 8.07E-09 9.84E-10 9.84E-10
4.53E-10
res: 4.53E-10 1.45E-09 1.06E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 6.55E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3476E+00 -6.7674E-01 -6.7256E-01 -6.7256E-01 6.5525E-02 2.0368E-01
2.0368E-01 2.8477E-01 2.8477E-01 2.9452E-01 4.6626E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 9.23E-09 3.83E-06 1.06E-05 1.12E-05 3.64E-05 2.41E-05 1.48E-05
8.49E-06
res: 3.03E-05 2.83E-05 2.41E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.30E-02 1.93E-01 2.00E-01
2.82E-01
ene: 2.91E-01 3.07E-01 4.26E-01
res: 4.30E-09 2.24E-08 3.25E-08 2.87E-08 4.76E-07 1.82E-09 1.46E-09
3.78E-08
res: 2.93E-08 1.86E-09 1.75E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 8.30E-02 1.93E-01 2.00E-01
2.82E-01
ene: 2.91E-01 3.07E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3475E+00 -6.7739E-01 -6.7338E-01 -6.7243E-01 8.2999E-02 1.9346E-01
1.9998E-01 2.8222E-01 2.9075E-01 3.0738E-01 4.2628E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 9.00E-09 5.53E-08 1.09E-08 1.13E-08 1.53E-07 4.38E-08 1.70E-07
1.38E-08
res: 4.51E-08 2.26E-07 4.54E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
res: 4.32E-09 7.91E-09 1.94E-09 4.19E-10 6.84E-09 2.54E-09 1.99E-09
2.00E-10
res: 3.29E-10 2.01E-09 1.01E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 1.04E-01 1.84E-01 1.97E-01
2.79E-01
ene: 2.93E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7787E-01 -6.7435E-01 -6.7239E-01 1.0403E-01 1.8374E-01
1.9735E-01 2.7913E-01 2.9294E-01 3.2052E-01 3.9330E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 9.34E-09 2.10E-08 1.87E-08 6.97E-08 1.52E-07 1.33E-07 5.52E-08
5.58E-08
res: 1.35E-07 2.58E-07 1.14E-06
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 9.92E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.99E-01
res: 4.46E-09 7.71E-09 1.42E-09 1.07E-09 7.00E-09 3.13E-09 1.28E-09
7.88E-10
res: 6.85E-10 2.00E-09 1.69E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 9.92E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7780E-01 -6.7371E-01 -6.7266E-01 9.9242E-02 1.8611E-01
1.9427E-01 2.8657E-01 2.9154E-01 3.2066E-01 3.9853E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 9.49E-09 1.90E-07 3.41E-07 2.65E-07 1.94E-07 1.80E-06 2.97E-07
2.63E-07
res: 3.22E-07 1.61E-06 1.39E-05
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
res: 4.50E-09 8.40E-09 3.10E-09 1.51E-09 7.44E-09 5.13E-09 1.72E-09
1.87E-09
res: 6.85E-10 2.85E-09 3.90E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7806E-01 -6.7448E-01 -6.7260E-01 1.1817E-01 1.7707E-01
1.9156E-01 2.8559E-01 2.9364E-01 3.3292E-01 3.7230E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 9.43E-09 4.54E-08 5.95E-08 7.00E-08 3.65E-07 3.19E-07 1.44E-07
7.69E-08
res: 5.88E-08 2.08E-07 2.01E-06
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.38E-01 1.69E-01 1.88E-01
2.83E-01
ene: 2.93E-01 3.45E-01 3.56E-01
res: 4.47E-09 7.47E-09 2.91E-09 7.95E-10 5.82E-09 6.64E-09 2.26E-09
6.13E-10
res: 7.89E-10 6.26E-09 4.12E-08
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.38E-01 1.69E-01 1.88E-01
2.83E-01
ene: 2.93E-01 3.45E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7807E-01 -6.7538E-01 -6.7252E-01 1.3777E-01 1.6852E-01
1.8839E-01 2.8305E-01 2.9315E-01 3.4459E-01 3.5556E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 9.75E-09 3.35E-08 3.75E-08 1.80E-08 3.37E-07 9.16E-07 2.93E-08
6.42E-08
res: 9.73E-09 3.19E-07 1.26E-06
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
res: 4.61E-09 7.30E-09 1.91E-09 1.03E-09 6.31E-09 9.30E-09 1.31E-09
1.33E-09
res: 2.33E-10 3.43E-09 4.43E-09
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.42E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7821E-01 -6.7467E-01 -6.7272E-01 1.3300E-01 1.6821E-01
1.8954E-01 2.8762E-01 2.9487E-01 3.4204E-01 3.5610E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 9.74E-09 3.12E-08 1.13E-07 8.01E-08 2.04E-07 1.22E-06 9.22E-08
3.20E-07
res: 1.35E-08 1.56E-07 1.57E-06
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.43E-01 1.62E-01 1.88E-01
2.86E-01
ene: 2.95E-01 3.47E-01 3.50E-01
res: 4.60E-09 7.06E-09 2.71E-09 1.04E-09 4.38E-09 1.20E-08 1.68E-09
3.64E-09
res: 7.60E-11 1.67E-09 1.89E-08
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.43E-01 1.62E-01 1.88E-01
2.86E-01
ene: 2.95E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7820E-01 -6.7503E-01 -6.7265E-01 1.4290E-01 1.6241E-01
1.8849E-01 2.8620E-01 2.9497E-01 3.4663E-01 3.5011E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 7.01E-09 2.05E-07 3.04E-07 1.59E-07 3.57E-07 1.28E-06 8.13E-08
4.84E-07
res: 9.35E-07 9.39E-07 5.58E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 6.49E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.43E-01
res: 3.75E-09 7.32E-09 1.73E-09 3.32E-10 2.61E-08 2.58E-09 1.50E-10
5.29E-10
res: 7.27E-10 4.80E-10 4.52E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 6.49E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.87E-01 2.91E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3476E+00 -6.7678E-01 -6.7338E-01 -6.7181E-01 6.4938E-02 2.0102E-01
2.1413E-01 2.7257E-01 2.8696E-01 2.9088E-01 4.4263E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 6.89E-09 8.07E-08 7.76E-08 6.64E-08 1.69E-07 1.94E-07 1.84E-07
1.07E-07
res: 1.36E-07 1.39E-07 6.85E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 5.92E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
res: 3.71E-09 6.86E-09 1.13E-09 6.16E-10 1.56E-08 1.20E-09 7.50E-10
1.36E-10
res: 9.41E-10 1.14E-10 7.46E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 5.92E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.82E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3476E+00 -6.7618E-01 -6.7320E-01 -6.7213E-01 5.9245E-02 2.0709E-01
2.1610E-01 2.6656E-01 2.8204E-01 2.9264E-01 4.6493E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 6.30E-09 1.05E-07 9.82E-08 1.10E-07 2.18E-07 3.79E-07 1.02E-07
1.28E-07
res: 2.48E-07 2.28E-07 8.36E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 5.30E-02 2.13E-01 2.23E-01
2.59E-01
ene: 2.73E-01 2.94E-01 4.75E-01
res: 3.56E-09 6.70E-09 1.12E-09 5.12E-10 2.42E-08 1.45E-09 4.26E-10
2.16E-10
res: 5.51E-10 2.11E-10 1.10E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 5.30E-02 2.13E-01 2.23E-01
2.59E-01
ene: 2.73E-01 2.94E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3477E+00 -6.7560E-01 -6.7318E-01 -6.7221E-01 5.3008E-02 2.1333E-01
2.2256E-01 2.5945E-01 2.7309E-01 2.9358E-01 4.7455E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 6.18E-09 8.83E-08 7.12E-08 8.32E-08 2.32E-07 1.13E-07 1.56E-07
1.45E-07
res: 8.50E-08 5.04E-08 1.68E-06
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 4.68E-02 2.25E-01 2.31E-01
2.46E-01
ene: 2.62E-01 2.95E-01 5.03E-01
res: 3.53E-09 6.02E-09 9.98E-10 8.07E-10 2.44E-08 6.95E-10 8.01E-10
2.18E-10
res: 2.27E-10 9.94E-11 1.46E-08
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 4.68E-02 2.25E-01 2.31E-01
2.46E-01
ene: 2.62E-01 2.95E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3477E+00 -6.7461E-01 -6.7308E-01 -6.7276E-01 4.6776E-02 2.2523E-01
2.3069E-01 2.4645E-01 2.6225E-01 2.9522E-01 5.0309E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 9.69E-09 1.57E-08 3.30E-08 3.30E-08 2.33E-07 3.98E-08 3.98E-08
2.70E-08
res: 2.70E-08 2.16E-07 3.70E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.74E-01 1.15E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.34E-01 3.76E-01
res: 4.59E-09 7.59E-09 1.61E-09 1.61E-09 6.93E-09 2.27E-09 2.27E-09
7.51E-10
res: 7.51E-10 2.27E-09 7.61E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.74E-01 1.15E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.34E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7778E-01 -6.7356E-01 -6.7356E-01 1.1480E-01 1.8484E-01
1.8484E-01 2.9154E-01 2.9154E-01 3.3438E-01 3.7626E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 9.98E-09 5.22E-06 9.54E-06 8.70E-06 1.74E-05 4.80E-05 3.04E-05
5.27E-06
res: 8.76E-07 2.11E-06 1.12E-05
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.94E-01 3.47E-01 3.53E-01
res: 4.67E-09 5.68E-08 3.19E-08 2.26E-08 5.69E-08 4.35E-09 3.21E-09
7.93E-09
res: 1.90E-09 2.10E-07 5.27E-07
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.94E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7769E-01 -6.7464E-01 -6.7327E-01 1.3232E-01 1.7633E-01
1.8323E-01 2.9083E-01 2.9419E-01 3.4678E-01 3.5291E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 9.66E-09 1.07E-07 2.96E-08 1.11E-07 3.65E-07 1.21E-07 4.19E-07
1.61E-08
res: 8.80E-08 3.11E-06 2.88E-07
ene: -1.35E+00 -6.77E-01 -6.76E-01 -6.73E-01 1.50E-01 1.70E-01 1.78E-01
2.90E-01
ene: 2.93E-01 3.39E-01 3.59E-01
res: 4.59E-09 7.60E-09 3.44E-09 1.54E-09 6.76E-09 4.71E-09 4.06E-09
2.27E-10
res: 3.63E-10 5.00E-09 2.90E-09
ene: -1.35E+00 -6.77E-01 -6.76E-01 -6.73E-01 1.50E-01 1.70E-01 1.78E-01
2.90E-01
ene: 2.93E-01 3.39E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7741E-01 -6.7579E-01 -6.7293E-01 1.4994E-01 1.6965E-01
1.7823E-01 2.8995E-01 2.9339E-01 3.3943E-01 3.5887E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 9.46E-09 1.71E-08 1.61E-08 5.20E-08 9.41E-08 4.26E-07 1.97E-07
2.86E-08
res: 2.22E-08 6.82E-07 2.64E-07
ene: -1.35E+00 -6.77E-01 -6.77E-01 -6.73E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.39E-01 3.73E-01
res: 4.48E-09 6.72E-09 4.44E-09 9.43E-10 6.90E-09 1.13E-08 1.91E-09
2.44E-10
res: 1.99E-09 3.81E-09 3.45E-09
ene: -1.35E+00 -6.77E-01 -6.77E-01 -6.73E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.39E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7690E-01 -6.7690E-01 -6.7267E-01 1.6497E-01 1.6497E-01
1.6971E-01 2.8983E-01 2.8983E-01 3.3860E-01 3.7343E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 9.86E-09 7.84E-08 5.18E-08 1.43E-07 3.35E-07 2.88E-07 6.90E-08
5.83E-08
res: 1.65E-08 9.22E-07 2.34E-07
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.74E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.95E-01 3.36E-01 3.58E-01
res: 4.69E-09 7.59E-09 3.02E-09 2.23E-09 6.51E-09 5.53E-09 2.47E-09
1.38E-09
res: 1.48E-10 6.22E-08 6.12E-09
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.74E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.95E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7739E-01 -6.7490E-01 -6.7367E-01 1.4679E-01 1.7035E-01
1.8078E-01 2.9259E-01 2.9540E-01 3.3630E-01 3.5783E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 9.89E-09 8.70E-07 6.13E-07 8.45E-07 2.46E-06 3.85E-05 4.20E-07
4.82E-07
res: 2.55E-07 9.17E-06 7.76E-07
ene: -1.35E+00 -6.77E-01 -6.76E-01 -6.73E-01 1.58E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.95E-01 3.31E-01 3.64E-01
res: 4.69E-09 1.53E-08 4.78E-09 3.45E-09 4.80E-09 1.35E-08 3.09E-09
3.87E-09
res: 3.24E-11 2.47E-08 2.68E-09
ene: -1.35E+00 -6.77E-01 -6.76E-01 -6.73E-01 1.58E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.95E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7719E-01 -6.7554E-01 -6.7341E-01 1.5766E-01 1.6392E-01
1.7872E-01 2.9210E-01 2.9524E-01 3.3125E-01 3.6370E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 8.38E-09 4.79E-08 3.10E-08 8.20E-08 1.58E-07 5.95E-07 4.92E-08
1.86E-07
res: 1.79E-07 1.49E-07 1.07E-06
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.93E-01 3.13E-01 3.92E-01
res: 4.11E-09 7.55E-09 7.21E-10 2.16E-10 5.55E-09 6.50E-09 1.66E-10
9.06E-10
res: 4.95E-10 6.14E-10 9.82E-09
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.93E-01 3.13E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3473E+00 -6.7863E-01 -6.7405E-01 -6.7180E-01 1.0101E-01 1.7796E-01
2.0591E-01 2.7692E-01 2.9329E-01 3.1339E-01 3.9179E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 8.34E-09 4.57E-08 5.68E-08 5.93E-08 2.03E-07 2.59E-07 1.34E-07
8.31E-08
res: 1.55E-07 3.30E-07 2.41E-06
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 9.32E-02 1.87E-01 2.06E-01
2.71E-01
ene: 2.93E-01 3.08E-01 4.08E-01
res: 4.10E-09 7.35E-09 1.62E-09 3.63E-10 6.84E-09 3.28E-09 1.14E-09
4.30E-10
res: 3.88E-10 1.85E-09 1.33E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 9.32E-02 1.87E-01 2.06E-01
2.71E-01
ene: 2.93E-01 3.08E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7775E-01 -6.7416E-01 -6.7224E-01 9.3191E-02 1.8747E-01
2.0620E-01 2.7147E-01 2.9289E-01 3.0829E-01 4.0846E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 7.82E-09 2.53E-08 4.18E-08 4.02E-08 1.11E-07 3.95E-07 7.50E-08
1.07E-07
res: 6.48E-08 1.64E-07 1.32E-06
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 8.74E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
res: 3.93E-09 7.06E-09 1.03E-09 3.41E-10 6.79E-09 3.79E-09 4.54E-10
6.64E-10
res: 3.54E-10 8.04E-10 1.01E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.72E-01 8.74E-02 1.89E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7771E-01 -6.7398E-01 -6.7220E-01 8.7355E-02 1.8946E-01
2.1296E-01 2.6612E-01 2.9368E-01 2.9987E-01 4.1477E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 8.36E-09 4.44E-06 7.44E-06 7.89E-06 5.33E-05 2.43E-05 4.48E-06
3.67E-06
res: 1.70E-05 1.53E-05 1.23E-04
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 8.26E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
res: 3.93E-09 2.22E-08 3.87E-08 3.03E-08 1.94E-08 1.65E-09 2.16E-09
7.37E-10
res: 1.02E-09 4.84E-09 7.69E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 8.26E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7705E-01 -6.7407E-01 -6.7252E-01 8.2610E-02 1.9604E-01
2.1472E-01 2.6078E-01 2.9068E-01 2.9756E-01 4.3225E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 7.32E-09 8.97E-07 1.30E-06 1.26E-06 1.58E-06 2.85E-06 2.20E-06
1.83E-06
res: 5.88E-06 1.54E-06 9.13E-05
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 7.69E-02 2.01E-01 2.23E-01
2.52E-01
ene: 2.84E-01 2.95E-01 4.45E-01
res: 3.75E-09 1.06E-08 5.08E-09 3.13E-09 3.23E-08 1.99E-09 9.48E-10
7.96E-10
res: 1.08E-09 3.43E-10 4.14E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 7.69E-02 2.01E-01 2.23E-01
2.52E-01
ene: 2.84E-01 2.95E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7661E-01 -6.7393E-01 -6.7282E-01 7.6932E-02 2.0146E-01
2.2252E-01 2.5246E-01 2.8439E-01 2.9496E-01 4.4454E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 7.13E-09 3.11E-07 3.30E-07 5.61E-07 6.62E-07 2.05E-07 8.46E-07
1.20E-06
res: 2.28E-07 1.52E-07 4.78E-05
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 7.13E-02 2.12E-01 2.31E-01
2.40E-01
ene: 2.73E-01 2.95E-01 4.73E-01
res: 3.68E-09 7.43E-09 2.40E-09 2.13E-09 3.27E-08 5.58E-10 1.38E-09
1.13E-09
res: 3.18E-10 3.59E-10 3.95E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 7.13E-02 2.12E-01 2.31E-01
2.40E-01
ene: 2.73E-01 2.95E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3474E+00 -6.7566E-01 -6.7390E-01 -6.7351E-01 7.1342E-02 2.1201E-01
2.3143E-01 2.4037E-01 2.7295E-01 2.9508E-01 4.7326E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 9.82E-09 1.52E-08 3.50E-08 3.50E-08 8.35E-07 5.75E-08 5.75E-08
4.48E-09
res: 4.48E-09 1.68E-07 2.83E-07
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.75E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
res: 4.68E-09 6.51E-09 2.83E-09 2.83E-09 6.92E-09 3.94E-09 3.94E-09
9.28E-11
res: 9.28E-11 5.16E-09 3.26E-09
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.75E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7660E-01 -6.7481E-01 -6.7481E-01 1.5890E-01 1.7307E-01
1.7307E-01 2.9565E-01 2.9565E-01 3.2035E-01 3.7309E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 9.85E-09 1.80E-08 1.68E-08 1.37E-08 1.20E-07 4.69E-07 5.69E-08
4.27E-09
res: 4.27E-09 2.36E-07 3.10E-07
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.74E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
res: 4.69E-09 6.09E-09 3.88E-09 2.23E-09 6.51E-09 1.04E-08 3.45E-09
1.12E-11
res: 2.96E-11 6.99E-09 3.52E-09
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.74E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7603E-01 -6.7603E-01 -6.7423E-01 1.6736E-01 1.6736E-01
1.7129E-01 2.9556E-01 2.9556E-01 3.1833E-01 3.8375E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 8.80E-09 3.51E-08 5.48E-08 6.22E-08 3.07E-07 1.13E-07 5.00E-08
3.32E-07
res: 2.94E-08 3.38E-08 8.08E-07
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.95E-01 3.27E-01 3.73E-01
res: 4.23E-09 7.36E-09 2.72E-10 2.02E-10 2.24E-09 1.16E-08 1.60E-10
1.13E-09
res: 2.82E-10 8.81E-11 4.51E-09
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.95E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7932E-01 -6.7430E-01 -6.7180E-01 1.2393E-01 1.6228E-01
2.0294E-01 2.7695E-01 2.9526E-01 3.2684E-01 3.7267E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 9.61E-09 3.91E-06 5.69E-06 5.64E-06 3.68E-06 6.59E-05 2.37E-05
3.47E-05
res: 5.53E-06 3.22E-05 3.93E-04
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.72E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.94E-01 3.31E-01 3.70E-01
res: 4.30E-09 3.70E-08 1.67E-08 1.81E-08 5.40E-09 9.12E-09 4.35E-09
8.98E-08
res: 1.49E-09 3.52E-08 1.33E-07
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.72E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.94E-01 3.31E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7866E-01 -6.7484E-01 -6.7227E-01 1.2712E-01 1.6738E-01
1.9964E-01 2.7459E-01 2.9448E-01 3.3119E-01 3.6960E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 8.62E-09 6.22E-07 1.25E-06 1.36E-06 4.40E-07 8.06E-07 2.27E-06
7.89E-06
res: 8.47E-07 5.01E-06 1.92E-05
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.21E-01 1.67E-01 2.07E-01
2.68E-01
ene: 2.96E-01 3.23E-01 3.77E-01
res: 4.12E-09 1.25E-08 4.92E-09 2.07E-09 4.58E-09 8.70E-09 4.37E-10
2.69E-09
res: 1.15E-09 5.42E-09 1.36E-08
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 1.21E-01 1.67E-01 2.07E-01
2.68E-01
ene: 2.96E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7899E-01 -6.7447E-01 -6.7218E-01 1.2109E-01 1.6706E-01
2.0732E-01 2.6845E-01 2.9641E-01 3.2262E-01 3.7690E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 9.03E-09 6.58E-07 8.03E-07 7.57E-07 5.88E-07 5.05E-06 8.01E-07
8.68E-07
res: 4.00E-07 4.23E-07 7.13E-06
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.72E-01 1.27E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.71E-01
res: 4.29E-09 1.39E-08 6.66E-09 3.75E-09 6.81E-09 3.51E-09 2.80E-09
4.52E-10
res: 3.98E-10 2.58E-09 5.15E-09
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.72E-01 1.27E-01 1.75E-01 1.94E-01
2.77E-01
ene: 2.91E-01 3.35E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7802E-01 -6.7540E-01 -6.7249E-01 1.2682E-01 1.7522E-01
1.9372E-01 2.7716E-01 2.9061E-01 3.3477E-01 3.7059E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 8.56E-09 1.54E-07 1.87E-07 2.38E-07 1.82E-07 1.30E-06 5.76E-07
2.72E-07
res: 4.59E-07 7.30E-07 8.16E-06
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.17E-01 1.77E-01 2.05E-01
2.67E-01
ene: 2.91E-01 3.22E-01 3.86E-01
res: 4.10E-09 8.75E-09 2.97E-09 1.21E-09 7.09E-09 4.17E-09 1.75E-09
6.03E-10
res: 1.87E-09 3.53E-09 2.56E-08
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.17E-01 1.77E-01 2.05E-01
2.67E-01
ene: 2.91E-01 3.22E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7815E-01 -6.7503E-01 -6.7260E-01 1.1726E-01 1.7718E-01
2.0506E-01 2.6747E-01 2.9127E-01 3.2208E-01 3.8562E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 8.10E-09 9.33E-08 9.05E-08 1.14E-07 1.68E-07 7.68E-07 3.01E-07
3.61E-07
res: 1.42E-07 6.65E-07 5.90E-06
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.12E-01 1.78E-01 2.15E-01
2.58E-01
ene: 2.95E-01 3.12E-01 3.93E-01
res: 3.92E-09 8.03E-09 1.60E-09 8.56E-10 7.16E-09 4.76E-09 9.07E-10
8.59E-10
res: 1.39E-09 9.94E-10 7.44E-09
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.12E-01 1.78E-01 2.15E-01
2.58E-01
ene: 2.95E-01 3.12E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7828E-01 -6.7463E-01 -6.7278E-01 1.1187E-01 1.7767E-01
2.1519E-01 2.5845E-01 2.9471E-01 3.1184E-01 3.9323E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 8.10E-09 5.65E-08 1.29E-07 1.17E-07 1.92E-07 2.81E-07 3.58E-07
3.47E-07
res: 1.51E-07 2.20E-07 6.22E-07
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.88E-01 3.10E-01 4.08E-01
res: 3.91E-09 7.86E-09 2.64E-09 1.08E-09 7.22E-09 1.83E-09 2.04E-09
1.57E-09
res: 5.43E-10 1.32E-09 7.03E-09
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.88E-01 3.10E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7763E-01 -6.7501E-01 -6.7307E-01 1.0834E-01 1.8467E-01
2.1451E-01 2.5901E-01 2.8833E-01 3.0979E-01 4.0762E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 7.52E-09 4.98E-08 3.95E-08 3.82E-08 1.30E-07 1.94E-07 1.39E-07
1.46E-07
res: 2.16E-07 3.37E-07 2.26E-06
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.74E-01 1.03E-01 1.88E-01 2.25E-01
2.49E-01
ene: 2.90E-01 2.98E-01 4.21E-01
res: 3.68E-09 7.68E-09 1.73E-09 1.28E-09 7.82E-09 1.90E-09 1.53E-09
1.51E-09
res: 1.20E-09 1.19E-09 1.64E-08
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.74E-01 1.03E-01 1.88E-01 2.25E-01
2.49E-01
ene: 2.90E-01 2.98E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3472E+00 -6.7735E-01 -6.7475E-01 -6.7355E-01 1.0329E-01 1.8823E-01
2.2545E-01 2.4940E-01 2.9012E-01 2.9845E-01 4.2076E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157840 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.029 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.019 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.100 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.018 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.903 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.512 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.023 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 6306
Total charge density [el/Bohr^3]
, Maximum= 6.3974E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3891E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00433 0.00844 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00844 1.01202 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99808 0.00000 0.00000 0.00280 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99808 0.00000 0.00000 0.00280
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99808 0.00000 0.00000
0.00280 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00280 0.00000 0.00000 0.00483 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00280 0.00000 0.00000 0.00483
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00280 0.00000 0.00000
0.00483 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04303 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04303 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08214 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04303 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6400E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3891E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 1 -37.005105818268 -3.701E+01 3.790E-06 2.003E-03 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0481007E-01 hartree

Simple mixing update:
residual square of the potential : 3.885104358929289E-009

****** TOTAL Dij in Ha (atom 1) *****
1.68371 -0.45827 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45827 0.12841 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02324 0.00000 0.00000 -0.05337 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02324 0.00000 0.00000 -0.05337
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02324 0.00000 0.00000
-0.05337 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05337 0.00000 0.00000 0.44401 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05337 0.00000 0.00000 0.44401
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05337 0.00000 0.00000
0.44401 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07482 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07482 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07477 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07482 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 6.32E-08 3.75E-09 1.47E-09 1.00E-09 9.32E-08 1.57E-08 3.16E-09
1.61E-09
res: 2.53E-08 5.22E-09 1.18E-05
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.47E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
res: 8.67E-12 9.08E-14 4.41E-14 5.80E-14 3.18E-10 1.46E-12 1.49E-12
4.17E-14
res: 8.83E-12 8.97E-12 3.01E-08
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.47E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3471E+00 -6.7095E-01 -6.7066E-01 -6.7066E-01 5.4666E-03 2.3906E-01
2.3906E-01 2.4296E-01 2.8271E-01 2.8271E-01 5.5341E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 6.20E-08 3.79E-08 1.04E-08 1.26E-09 1.30E-06 2.39E-09 1.76E-07
8.02E-09
res: 7.98E-08 1.16E-08 4.39E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.97E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.35E-01
res: 9.27E-12 7.19E-13 4.05E-13 6.28E-14 2.80E-09 5.26E-13 1.14E-10
1.24E-12
res: 1.44E-11 7.07E-12 1.69E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.97E-02 2.31E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7239E-01 -6.7111E-01 -6.7066E-01 1.9685E-02 2.3068E-01
2.3145E-01 2.5428E-01 2.7637E-01 2.8387E-01 5.3475E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 7.09E-08 9.74E-08 1.04E-08 1.58E-09 1.25E-07 3.04E-07 2.15E-09
1.99E-08
res: 8.36E-09 2.65E-08 3.49E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.63E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
res: 1.46E-11 1.62E-11 4.99E-13 6.86E-14 3.33E-10 4.20E-11 1.30E-12
1.06E-11
res: 7.97E-12 1.22E-11 3.04E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.63E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7465E-01 -6.7189E-01 -6.7066E-01 4.6338E-02 2.1255E-01
2.1889E-01 2.7478E-01 2.7676E-01 2.8647E-01 4.7542E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 7.69E-08 1.23E-07 1.02E-08 1.71E-09 1.60E-07 3.36E-07 2.29E-09
1.05E-08
res: 4.08E-08 3.72E-08 2.65E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.13E-02 1.89E-01 2.09E-01
2.80E-01
ene: 2.91E-01 3.02E-01 4.14E-01
res: 2.05E-11 1.29E-11 5.34E-13 8.75E-14 4.82E-10 7.99E-11 1.64E-12
1.33E-11
res: 2.39E-11 1.96E-11 1.43E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.13E-02 1.89E-01 2.09E-01
2.80E-01
ene: 2.91E-01 3.02E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7687E-01 -6.7268E-01 -6.7066E-01 8.1295E-02 1.8935E-01
2.0857E-01 2.8043E-01 2.9066E-01 3.0151E-01 4.1441E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 7.96E-08 1.34E-07 4.15E-09 1.36E-09 2.47E-07 2.75E-07 2.37E-09
2.01E-08
res: 8.01E-09 4.61E-08 1.77E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.68E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
res: 2.39E-11 9.87E-12 2.22E-13 7.80E-14 6.49E-10 5.67E-10 1.54E-12
3.52E-11
res: 5.62E-11 2.93E-11 2.12E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.68E-01 2.03E-01
2.81E-01
ene: 2.94E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7822E-01 -6.7316E-01 -6.7067E-01 1.1497E-01 1.6763E-01
2.0274E-01 2.8119E-01 2.9444E-01 3.2399E-01 3.7828E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 6.12E-08 1.03E-08 6.27E-09 1.84E-09 2.10E-07 3.18E-09 3.82E-08
2.90E-09
res: 1.32E-07 4.74E-09 3.04E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.27E-02 2.36E-01 2.37E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
res: 8.50E-12 2.66E-13 1.67E-13 6.15E-14 5.64E-10 1.06E-12 7.32E-12
1.50E-12
res: 1.93E-11 8.94E-12 3.42E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.27E-02 2.36E-01 2.37E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3470E+00 -6.7158E-01 -6.7091E-01 -6.7077E-01 1.2652E-02 2.3593E-01
2.3657E-01 2.4729E-01 2.7465E-01 2.8607E-01 5.4540E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 5.74E-08 2.59E-08 7.79E-09 2.86E-08 1.06E-07 9.74E-09 1.69E-07
1.27E-08
res: 4.57E-08 4.96E-08 3.59E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.66E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.32E-01
res: 8.02E-12 4.58E-13 2.20E-13 7.72E-13 3.40E-10 3.65E-12 1.46E-11
4.69E-12
res: 2.68E-11 1.69E-11 2.88E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.66E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.32E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7313E-01 -6.7094E-01 -6.7094E-01 2.6594E-02 2.2580E-01
2.2580E-01 2.6166E-01 2.8055E-01 2.8055E-01 5.3179E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 6.75E-08 7.81E-08 8.66E-09 1.86E-08 1.21E-07 1.61E-08 1.27E-07
4.70E-08
res: 1.18E-08 3.45E-08 5.66E-07
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.71E-01 4.00E-02 2.17E-01 2.20E-01
2.72E-01
ene: 2.74E-01 2.87E-01 5.05E-01
res: 1.27E-11 1.80E-11 4.74E-13 5.85E-13 3.40E-10 6.50E-13 1.70E-11
1.60E-11
res: 2.81E-11 2.66E-11 4.99E-07
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.71E-01 4.00E-02 2.17E-01 2.20E-01
2.72E-01
ene: 2.74E-01 2.87E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7414E-01 -6.7146E-01 -6.7093E-01 3.9991E-02 2.1748E-01
2.2009E-01 2.7151E-01 2.7437E-01 2.8725E-01 5.0456E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 7.05E-08 9.72E-08 2.16E-08 5.30E-09 1.31E-07 2.23E-07 9.64E-09
1.91E-08
res: 5.46E-08 2.41E-08 3.47E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.28E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
res: 1.53E-11 1.84E-11 6.04E-13 2.94E-13 3.51E-10 6.28E-11 5.21E-12
4.68E-11
res: 1.20E-11 2.36E-11 9.86E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.28E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7509E-01 -6.7174E-01 -6.7097E-01 5.2832E-02 2.0870E-01
2.1315E-01 2.7944E-01 2.8320E-01 2.8643E-01 4.7511E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 7.63E-08 1.16E-07 1.81E-08 5.86E-09 1.49E-07 1.70E-07 4.21E-08
8.92E-09
res: 2.19E-08 7.95E-08 3.27E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.10E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.91E-01 2.96E-01 4.39E-01
res: 2.01E-11 1.58E-11 6.55E-13 3.22E-13 3.92E-10 1.01E-10 5.74E-12
7.95E-11
res: 3.88E-11 1.37E-10 1.99E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.10E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.91E-01 2.96E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7603E-01 -6.7237E-01 -6.7104E-01 7.0957E-02 1.9823E-01
2.0861E-01 2.7670E-01 2.9148E-01 2.9557E-01 4.3935E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 7.89E-08 1.25E-07 1.63E-08 6.69E-09 1.66E-07 2.51E-07 1.15E-08
7.45E-09
res: 3.12E-08 9.01E-08 2.93E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.75E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
res: 2.28E-11 1.27E-11 5.99E-13 3.82E-13 4.72E-10 2.17E-10 5.95E-12
6.84E-11
res: 5.54E-11 1.38E-10 6.26E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.75E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.91E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7684E-01 -6.7272E-01 -6.7100E-01 8.7462E-02 1.8796E-01
2.0317E-01 2.8273E-01 2.9142E-01 3.0892E-01 4.1003E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 8.05E-08 1.29E-07 1.82E-08 6.43E-09 2.02E-07 2.61E-07 2.17E-08
2.19E-08
res: 1.41E-08 9.86E-08 2.76E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
res: 2.47E-11 1.13E-11 7.40E-13 3.63E-13 6.22E-10 1.94E-10 3.30E-12
2.99E-10
res: 8.33E-11 5.90E-10 8.52E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7744E-01 -6.7324E-01 -6.7108E-01 1.0690E-01 1.7746E-01
2.0056E-01 2.8074E-01 2.9394E-01 3.2126E-01 3.8595E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 8.19E-08 1.31E-07 1.36E-08 7.33E-09 2.30E-07 2.95E-07 1.25E-08
2.22E-08
res: 4.67E-09 7.51E-08 2.48E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.71E-01
res: 2.53E-11 9.79E-12 6.51E-13 4.16E-13 6.04E-10 8.36E-11 5.40E-12
1.73E-10
res: 9.14E-11 3.98E-10 1.50E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7788E-01 -6.7337E-01 -6.7103E-01 1.2136E-01 1.6755E-01
1.9779E-01 2.8371E-01 2.9486E-01 3.3054E-01 3.7105E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 8.18E-08 1.32E-07 1.53E-08 7.03E-09 2.22E-07 2.53E-07 1.63E-08
3.20E-08
res: 6.60E-09 4.36E-08 2.53E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.96E-01 3.35E-01 3.65E-01
res: 2.54E-11 8.66E-12 7.26E-13 3.98E-13 7.56E-11 2.98E-10 8.10E-12
4.54E-10
res: 5.80E-13 4.45E-12 4.60E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.96E-01 3.35E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7796E-01 -6.7358E-01 -6.7109E-01 1.3060E-01 1.6195E-01
1.9762E-01 2.8100E-01 2.9560E-01 3.3455E-01 3.6548E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 6.73E-08 7.54E-08 1.08E-08 2.70E-09 1.16E-07 2.24E-07 1.65E-08
1.53E-08
res: 2.33E-08 2.31E-08 3.79E-07
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 3.33E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.89E-01 5.08E-01
res: 1.25E-11 1.84E-11 4.87E-13 1.15E-13 3.24E-10 7.47E-11 1.65E-12
5.36E-12
res: 2.13E-11 3.64E-11 2.02E-08
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 3.33E-02 2.23E-01 2.26E-01
2.63E-01
ene: 2.69E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7347E-01 -6.7155E-01 -6.7081E-01 3.3341E-02 2.2350E-01
2.2578E-01 2.6320E-01 2.6943E-01 2.8869E-01 5.0831E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 5.76E-08 2.16E-08 1.59E-08 4.72E-09 1.07E-07 1.13E-07 7.45E-09
4.36E-09
res: 2.06E-07 9.06E-09 1.96E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.66E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
res: 7.83E-12 4.41E-13 5.22E-13 2.20E-13 3.61E-10 1.88E-11 1.77E-12
5.17E-12
res: 1.08E-10 2.03E-11 8.90E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.66E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7252E-01 -6.7140E-01 -6.7115E-01 2.6621E-02 2.3231E-01
2.3284E-01 2.5387E-01 2.6090E-01 2.9139E-01 5.3560E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 8.47E-08 1.37E-07 1.23E-08 1.23E-08 1.37E-07 2.24E-08 2.24E-08
1.46E-08
res: 1.46E-08 1.28E-07 2.86E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.53E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
res: 2.28E-11 1.09E-11 6.21E-13 6.21E-13 3.53E-10 1.43E-11 1.43E-11
5.09E-11
res: 5.09E-11 4.86E-12 1.82E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 6.53E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7575E-01 -6.7156E-01 -6.7156E-01 6.5315E-02 2.0391E-01
2.0391E-01 2.8533E-01 2.8533E-01 2.9505E-01 4.6632E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 8.21E-08 1.29E-07 2.22E-08 1.15E-08 2.02E-07 4.14E-08 7.38E-08
7.79E-09
res: 1.63E-08 1.24E-07 3.39E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.28E-02 1.94E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
res: 2.35E-11 1.60E-11 1.04E-12 5.76E-13 5.00E-10 2.58E-11 2.27E-11
1.39E-10
res: 4.37E-11 3.37E-10 1.81E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.28E-02 1.94E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7641E-01 -6.7238E-01 -6.7143E-01 8.2800E-02 1.9362E-01
2.0020E-01 2.8277E-01 2.9134E-01 3.0793E-01 4.2637E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 8.20E-08 1.28E-07 3.36E-08 7.24E-09 1.94E-07 6.25E-08 1.13E-07
4.95E-09
res: 1.86E-08 1.14E-07 2.81E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.93E-01
res: 2.41E-11 1.21E-11 1.04E-12 3.93E-13 5.29E-10 3.78E-11 4.32E-11
9.34E-11
res: 6.24E-11 3.94E-10 7.73E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7689E-01 -6.7336E-01 -6.7139E-01 1.0385E-01 1.8383E-01
1.9753E-01 2.7966E-01 2.9353E-01 3.2108E-01 3.9344E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 8.43E-08 1.31E-07 2.46E-08 1.59E-08 1.85E-07 1.12E-07 2.82E-08
6.60E-09
res: 1.48E-08 1.42E-07 3.49E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.91E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.99E-01
res: 2.57E-11 1.12E-11 8.48E-13 7.50E-13 4.84E-10 7.76E-11 1.38E-11
2.01E-10
res: 1.03E-10 6.49E-10 2.46E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.91E-02 1.86E-01 1.94E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7682E-01 -6.7272E-01 -6.7166E-01 9.9058E-02 1.8622E-01
1.9447E-01 2.8715E-01 2.9213E-01 3.2122E-01 3.9866E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 8.45E-08 1.29E-07 3.33E-08 1.37E-08 2.21E-07 1.47E-07 5.35E-08
1.06E-08
res: 1.15E-08 1.33E-07 2.96E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
res: 2.61E-11 1.11E-11 1.03E-12 7.04E-13 1.11E-10 7.83E-11 7.95E-12
3.35E-10
res: 9.15E-11 1.93E-09 1.52E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.33E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7708E-01 -6.7348E-01 -6.7160E-01 1.1802E-01 1.7711E-01
1.9173E-01 2.8615E-01 2.9425E-01 3.3350E-01 3.7248E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 8.35E-08 1.26E-07 4.57E-08 9.97E-09 2.51E-07 2.15E-07 8.34E-08
1.67E-08
res: 1.49E-08 1.10E-07 2.50E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.38E-01 1.68E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.45E-01 3.56E-01
res: 2.59E-11 1.03E-11 1.09E-12 5.91E-13 3.79E-10 7.48E-11 2.48E-11
2.66E-10
res: 2.63E-10 3.90E-09 2.12E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.38E-01 1.68E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.45E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7709E-01 -6.7439E-01 -6.7152E-01 1.3767E-01 1.6848E-01
1.8854E-01 2.8359E-01 2.9374E-01 3.4520E-01 3.5576E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 8.57E-08 1.27E-07 3.07E-08 1.81E-08 2.34E-07 2.68E-07 3.13E-08
2.20E-08
res: 1.86E-09 1.19E-07 2.36E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.43E-01 3.56E-01
res: 2.59E-11 9.51E-12 1.03E-12 8.36E-13 2.53E-10 1.15E-10 1.11E-11
4.35E-10
res: 8.51E-11 3.09E-09 2.92E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.95E-01 3.43E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7723E-01 -6.7367E-01 -6.7172E-01 1.3289E-01 1.6815E-01
1.8972E-01 2.8818E-01 2.9549E-01 3.4265E-01 3.5633E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 8.54E-08 1.26E-07 3.62E-08 1.53E-08 1.55E-07 3.14E-07 3.91E-08
2.70E-08
res: 3.09E-09 1.00E-07 2.23E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.47E-01 3.50E-01
res: 2.60E-11 9.55E-12 1.09E-12 7.83E-13 6.95E-11 5.16E-10 1.83E-11
7.80E-10
res: 4.11E-13 7.31E-12 1.06E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7722E-01 -6.7404E-01 -6.7165E-01 1.4286E-01 1.6227E-01
1.8866E-01 2.8675E-01 2.9558E-01 3.4725E-01 3.5034E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 7.44E-08 1.13E-07 1.15E-08 2.67E-09 1.40E-07 2.94E-07 7.14E-09
1.48E-08
res: 2.84E-08 2.44E-08 3.24E-07
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.47E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.88E-01 2.91E-01 4.43E-01
res: 1.80E-11 1.41E-11 5.51E-13 1.09E-13 3.75E-10 1.15E-10 1.55E-12
5.54E-11
res: 2.55E-11 4.12E-11 1.96E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.47E-02 2.01E-01 2.14E-01
2.73E-01
ene: 2.88E-01 2.91E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7580E-01 -6.7238E-01 -6.7080E-01 6.4730E-02 2.0116E-01
2.1445E-01 2.7306E-01 2.8751E-01 2.9146E-01 4.4286E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 7.43E-08 1.06E-07 1.56E-08 7.48E-09 1.32E-07 2.70E-08 1.16E-07
7.49E-09
res: 6.43E-08 1.20E-08 3.16E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.90E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.83E-01 2.93E-01 4.65E-01
res: 1.70E-11 1.67E-11 7.14E-13 3.27E-13 3.36E-10 1.85E-11 1.95E-11
5.30E-11
res: 4.12E-11 1.70E-11 3.11E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.90E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.83E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7519E-01 -6.7220E-01 -6.7113E-01 5.9032E-02 2.0730E-01
2.1639E-01 2.6702E-01 2.8256E-01 2.9323E-01 4.6498E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 7.23E-08 9.96E-08 1.26E-08 5.80E-09 1.29E-07 1.77E-07 3.05E-08
1.18E-08
res: 2.33E-08 1.04E-08 4.15E-07
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.28E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.94E-01 4.75E-01
res: 1.61E-11 1.67E-11 5.80E-13 2.62E-13 3.13E-10 9.37E-11 4.41E-12
2.51E-11
res: 1.82E-11 4.16E-11 3.70E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.28E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.94E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7462E-01 -6.7218E-01 -6.7121E-01 5.2793E-02 2.1355E-01
2.2289E-01 2.5987E-01 2.7360E-01 2.9418E-01 4.7463E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 7.25E-08 9.21E-08 1.18E-08 1.05E-08 1.25E-07 1.63E-08 6.92E-08
7.34E-09
res: 1.16E-08 6.56E-09 2.89E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.66E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
res: 1.50E-11 1.42E-11 5.97E-13 5.03E-13 2.77E-10 8.93E-12 2.34E-11
6.67E-12
res: 8.90E-12 4.49E-12 1.08E-08
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.66E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7362E-01 -6.7208E-01 -6.7176E-01 4.6556E-02 2.2552E-01
2.3104E-01 2.4681E-01 2.6274E-01 2.9582E-01 5.0299E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 8.71E-08 1.32E-07 2.84E-08 2.84E-08 2.18E-07 5.46E-08 5.46E-08
4.73E-09
res: 4.73E-09 1.47E-07 2.37E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.15E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
res: 2.55E-11 8.49E-12 1.02E-12 1.02E-12 4.94E-10 3.05E-11 3.05E-11
2.04E-10
res: 2.04E-10 1.20E-11 2.07E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.73E-01 1.15E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7680E-01 -6.7256E-01 -6.7256E-01 1.1463E-01 1.8496E-01
1.8496E-01 2.9214E-01 2.9214E-01 3.3495E-01 3.7629E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 8.70E-08 1.33E-07 4.35E-08 2.43E-08 2.68E-07 8.50E-08 8.53E-08
2.80E-09
res: 8.23E-09 1.35E-07 2.42E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.53E-01
res: 2.56E-11 1.87E-11 1.19E-12 1.08E-12 1.93E-10 5.42E-11 8.71E-11
1.30E-10
res: 1.23E-10 1.45E-10 4.11E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.91E-01
ene: 2.95E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7671E-01 -6.7365E-01 -6.7227E-01 1.3218E-01 1.7639E-01
1.8335E-01 2.9143E-01 2.9479E-01 3.4736E-01 3.5295E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 8.59E-08 1.20E-07 6.00E-08 1.76E-08 3.06E-07 1.17E-07 1.59E-07
3.59E-09
res: 1.29E-08 1.92E-07 1.68E-07
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.70E-01 1.78E-01
2.91E-01
ene: 2.94E-01 3.40E-01 3.59E-01
res: 2.55E-11 1.07E-11 1.07E-12 8.95E-13 2.94E-10 9.02E-11 1.69E-10
2.34E-12
res: 8.62E-11 1.22E-09 6.54E-11
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.70E-01 1.78E-01
2.91E-01
ene: 2.94E-01 3.40E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7643E-01 -6.7480E-01 -6.7193E-01 1.4986E-01 1.6965E-01
1.7831E-01 2.9054E-01 2.9398E-01 3.3954E-01 3.5942E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 8.38E-08 7.78E-08 1.15E-07 1.18E-08 1.54E-07 3.90E-07 1.18E-07
7.79E-09
res: 7.90E-09 1.57E-07 1.96E-07
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.39E-01 3.74E-01
res: 2.55E-11 1.48E-11 1.08E-11 7.02E-13 1.46E-10 1.84E-09 5.94E-11
4.20E-13
res: 7.95E-10 5.55E-10 4.70E-11
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.39E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7591E-01 -6.7591E-01 -6.7167E-01 1.6492E-01 1.6492E-01
1.6980E-01 2.9040E-01 2.9040E-01 3.3874E-01 3.7395E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 8.80E-08 1.21E-07 4.61E-08 3.25E-08 2.97E-07 1.78E-07 6.22E-08
1.07E-08
res: 6.13E-10 2.08E-07 1.64E-07
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
res: 2.46E-11 9.66E-12 1.12E-12 1.08E-12 5.57E-10 1.94E-10 3.14E-11
3.56E-10
res: 5.63E-11 3.44E-09 1.65E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7641E-01 -6.7391E-01 -6.7268E-01 1.4669E-01 1.7035E-01
1.8089E-01 2.9319E-01 2.9603E-01 3.3634E-01 3.5839E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 8.77E-08 1.18E-07 5.62E-08 2.71E-08 1.25E-07 3.75E-07 7.33E-08
1.34E-08
res: 1.33E-09 1.62E-07 1.63E-07
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
res: 2.46E-11 1.20E-11 1.08E-12 1.05E-12 7.52E-11 7.69E-10 5.02E-11
3.83E-10
res: 3.40E-13 1.22E-08 1.52E-11
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7621E-01 -6.7455E-01 -6.7241E-01 1.5765E-01 1.6383E-01
1.7881E-01 2.9269E-01 2.9586E-01 3.3131E-01 3.6426E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 7.82E-08 1.29E-07 9.08E-09 2.62E-09 1.97E-07 3.30E-07 4.83E-09
3.24E-08
res: 1.75E-08 5.20E-08 2.25E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
res: 2.27E-11 1.06E-11 5.10E-13 9.88E-14 6.35E-10 9.20E-11 2.44E-12
1.86E-10
res: 1.05E-10 8.74E-11 7.00E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7765E-01 -6.7305E-01 -6.7080E-01 1.0085E-01 1.7793E-01
2.0620E-01 2.7742E-01 2.9388E-01 3.1403E-01 3.9219E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 7.83E-08 1.24E-07 2.42E-08 4.86E-09 1.73E-07 1.47E-07 7.21E-08
1.45E-08
res: 2.01E-08 8.42E-08 3.11E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.30E-02 1.88E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.09E-01
res: 2.26E-11 1.28E-11 8.51E-13 2.30E-13 4.85E-10 8.96E-11 2.04E-11
1.30E-10
res: 6.65E-11 6.31E-10 1.71E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.30E-02 1.88E-01 2.06E-01
2.72E-01
ene: 2.93E-01 3.09E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7677E-01 -6.7317E-01 -6.7124E-01 9.3005E-02 1.8756E-01
2.0645E-01 2.7195E-01 2.9347E-01 3.0886E-01 4.0868E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 7.59E-08 1.22E-07 1.44E-08 5.41E-09 1.65E-07 2.71E-07 1.59E-08
3.79E-08
res: 1.55E-08 4.22E-08 3.09E-07
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.72E-02 1.90E-01 2.13E-01
2.67E-01
ene: 2.94E-01 3.00E-01 4.15E-01
res: 2.06E-11 1.17E-11 6.65E-13 1.44E-13 4.64E-10 2.00E-10 1.05E-11
8.08E-11
res: 4.36E-11 1.04E-10 1.00E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.72E-02 1.90E-01 2.13E-01
2.67E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7673E-01 -6.7298E-01 -6.7120E-01 8.7165E-02 1.8953E-01
2.1326E-01 2.6656E-01 2.9426E-01 3.0046E-01 4.1505E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 7.61E-08 1.18E-07 2.47E-08 5.87E-09 1.55E-07 3.72E-08 1.40E-07
7.20E-09
res: 5.25E-08 3.60E-08 3.09E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.24E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
res: 1.96E-11 1.61E-11 9.64E-13 2.32E-13 4.07E-10 2.28E-11 2.39E-11
9.73E-13
res: 6.20E-11 5.90E-11 2.45E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 8.24E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7607E-01 -6.7308E-01 -6.7152E-01 8.2411E-02 1.9619E-01
2.1499E-01 2.6121E-01 2.9124E-01 2.9813E-01 4.3236E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 7.36E-08 1.12E-07 1.83E-08 9.79E-09 1.51E-07 1.48E-07 4.69E-08
4.21E-08
res: 3.44E-08 1.57E-08 3.72E-07
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.67E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.45E-01
res: 1.87E-11 1.46E-11 7.55E-13 2.82E-13 3.78E-10 1.02E-10 6.63E-12
1.35E-11
res: 5.99E-11 1.92E-11 2.45E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.67E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7563E-01 -6.7294E-01 -6.7182E-01 7.6729E-02 2.0161E-01
2.2283E-01 2.5284E-01 2.8493E-01 2.9554E-01 4.4468E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 7.30E-08 1.03E-07 1.90E-08 1.53E-08 1.48E-07 1.26E-08 9.81E-08
1.72E-08
res: 1.46E-08 2.18E-08 3.74E-07
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.11E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.96E-01 4.73E-01
res: 1.71E-11 1.42E-11 7.77E-13 5.30E-13 3.38E-10 1.67E-12 5.28E-11
8.47E-12
res: 2.78E-11 3.42E-11 9.99E-09
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 7.11E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.73E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7467E-01 -6.7290E-01 -6.7252E-01 7.1135E-02 2.1221E-01
2.3175E-01 2.4071E-01 2.7347E-01 2.9566E-01 4.7322E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 8.86E-08 1.13E-07 4.95E-08 4.95E-08 3.80E-07 9.89E-08 9.89E-08
9.29E-09
res: 9.29E-09 1.37E-07 2.05E-07
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.74E-01
res: 2.29E-11 1.04E-11 1.14E-12 1.14E-12 8.37E-10 6.26E-11 6.26E-11
5.71E-11
res: 5.71E-11 1.66E-10 9.68E-12
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7561E-01 -6.7382E-01 -6.7382E-01 1.5883E-01 1.7311E-01
1.7311E-01 2.9628E-01 2.9628E-01 3.2031E-01 3.7360E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 8.86E-08 6.86E-08 1.07E-07 4.04E-08 1.55E-07 4.06E-07 9.07E-08
5.30E-10
res: 5.30E-10 1.19E-07 2.24E-07
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
res: 2.28E-11 1.02E-12 1.07E-11 1.14E-12 7.00E-11 2.81E-09 3.37E-11
2.65E-13
res: 2.66E-13 6.37E-10 2.40E-11
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7504E-01 -6.7504E-01 -6.7324E-01 1.6734E-01 1.6734E-01
1.7134E-01 2.9618E-01 2.9618E-01 3.1829E-01 3.8423E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 7.94E-08 1.35E-07 3.34E-09 2.65E-09 2.41E-07 2.08E-07 4.15E-09
3.40E-08
res: 1.09E-08 1.05E-08 1.66E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.28E-01 3.73E-01
res: 2.40E-11 8.62E-12 1.57E-13 1.04E-13 6.01E-10 1.53E-10 2.05E-12
2.48E-10
res: 5.11E-13 1.07E-12 2.77E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.77E-01
ene: 2.96E-01 3.28E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7835E-01 -6.7331E-01 -6.7080E-01 1.2388E-01 1.6207E-01
2.0322E-01 2.7745E-01 2.9586E-01 3.2756E-01 3.7317E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 8.00E-08 1.32E-07 2.40E-08 6.59E-09 2.34E-07 2.90E-07 3.41E-08
3.45E-08
res: 2.04E-08 8.00E-08 2.77E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
res: 2.50E-11 1.46E-11 9.57E-13 3.16E-13 1.52E-10 2.76E-10 2.58E-11
4.24E-10
res: 1.82E-10 1.36E-09 9.82E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7769E-01 -6.7384E-01 -6.7127E-01 1.2701E-01 1.6730E-01
1.9986E-01 2.7507E-01 2.9506E-01 3.3184E-01 3.6997E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 7.76E-08 1.33E-07 9.19E-09 6.29E-09 2.46E-07 2.99E-07 1.10E-08
4.74E-08
res: 3.21E-08 4.89E-08 1.95E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
res: 2.33E-11 1.09E-11 5.68E-13 1.85E-13 6.25E-10 1.12E-10 2.02E-12
1.17E-10
res: 4.38E-11 1.69E-10 4.78E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7802E-01 -6.7348E-01 -6.7118E-01 1.2098E-01 1.6695E-01
2.0760E-01 2.6889E-01 2.9697E-01 3.2331E-01 3.7736E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 8.06E-08 1.28E-07 4.70E-08 6.50E-09 2.41E-07 8.32E-08 1.67E-07
6.42E-09
res: 3.02E-08 1.04E-07 2.48E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.35E-01 3.71E-01
res: 2.36E-11 1.22E-11 1.10E-12 3.68E-13 7.17E-10 7.47E-11 4.65E-11
6.25E-11
res: 1.34E-11 1.25E-10 8.40E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.35E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7704E-01 -6.7441E-01 -6.7149E-01 1.2668E-01 1.7526E-01
1.9387E-01 2.7767E-01 2.9116E-01 3.3537E-01 3.7078E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 7.74E-08 1.28E-07 3.35E-08 7.13E-09 2.16E-07 1.55E-07 9.91E-08
2.66E-08
res: 3.32E-08 8.51E-08 2.94E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.86E-01
res: 2.28E-11 1.12E-11 1.02E-12 2.35E-13 6.23E-11 7.94E-11 5.70E-11
3.50E-11
res: 6.06E-10 1.84E-09 1.76E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7717E-01 -6.7404E-01 -6.7160E-01 1.1711E-01 1.7721E-01
2.0527E-01 2.6792E-01 2.9182E-01 3.2268E-01 3.8590E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 7.45E-08 1.28E-07 1.84E-08 1.15E-08 2.05E-07 2.60E-07 2.84E-08
6.48E-08
res: 3.89E-08 6.10E-08 2.76E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.94E-01
res: 2.13E-11 1.04E-11 8.30E-13 2.82E-12 6.25E-10 2.36E-10 1.86E-11
6.30E-11
res: 2.38E-10 2.82E-10 7.03E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.15E-01
2.59E-01
ene: 2.95E-01 3.12E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7730E-01 -6.7364E-01 -6.7178E-01 1.1171E-01 1.7768E-01
2.1547E-01 2.5883E-01 2.9524E-01 3.1246E-01 3.9360E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 7.45E-08 1.25E-07 3.48E-08 1.10E-08 1.95E-07 4.37E-08 1.85E-07
1.52E-08
res: 4.96E-08 6.67E-08 3.04E-07
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.08E-01
res: 1.93E-11 1.17E-11 1.01E-12 4.23E-12 6.03E-10 1.61E-11 2.25E-11
1.00E-10
res: 5.20E-11 1.07E-10 9.60E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7665E-01 -6.7402E-01 -6.7207E-01 1.0817E-01 1.8476E-01
2.1474E-01 2.5941E-01 2.8885E-01 3.1036E-01 4.0782E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 7.09E-08 1.21E-07 2.59E-08 1.94E-08 1.84E-07 1.33E-07 7.50E-08
8.77E-08
res: 4.76E-08 4.65E-08 3.48E-07
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.91E-01 2.99E-01 4.21E-01
res: 1.87E-11 1.13E-11 9.09E-13 5.06E-12 5.44E-10 1.03E-10 9.35E-12
1.39E-10
res: 3.44E-10 2.29E-10 1.59E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.91E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7636E-01 -6.7376E-01 -6.7256E-01 1.0311E-01 1.8833E-01
2.2573E-01 2.4974E-01 2.9063E-01 2.9901E-01 4.2100E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157813 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.036 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.023 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.098 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.898 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.522 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.031 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 6680
Total charge density [el/Bohr^3]
, Maximum= 6.3947E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3967E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00484 0.01025 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01025 1.01011 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99806 0.00000 0.00000 0.00326 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99806 0.00000 0.00000 0.00326
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99806 0.00000 0.00000
0.00326 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00326 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00326 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00326 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04268 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04268 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08141 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04268 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6356E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3967E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 2 -37.005100335476 5.483E-06 8.896E-07 2.004E-04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0498197E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.972 0.284E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68370 -0.45827 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45827 0.12840 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02324 0.00000 0.00000 -0.05337 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02324 0.00000 0.00000 -0.05337
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02324 0.00000 0.00000
-0.05337 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05337 0.00000 0.00000 0.44400 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05337 0.00000 0.00000 0.44400
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05337 0.00000 0.00000
0.44400 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07481 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07481 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07481 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 4.35E-10 1.96E-11 1.09E-11 1.04E-11 6.21E-10 1.45E-10 3.03E-11
1.19E-11
res: 3.63E-11 2.59E-10 1.91E-07
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 5.48E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7083E-01 -6.7054E-01 -6.7054E-01 5.4822E-03 2.3914E-01
2.3914E-01 2.4305E-01 2.8279E-01 2.8279E-01 5.5341E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 4.18E-10 9.36E-11 2.51E-11 1.09E-11 6.62E-10 2.67E-11 1.61E-09
4.49E-11
res: 7.84E-10 9.50E-11 3.98E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 1.97E-02 2.31E-01 2.32E-01
2.54E-01
ene: 2.76E-01 2.84E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7228E-01 -6.7099E-01 -6.7054E-01 1.9700E-02 2.3076E-01
2.3152E-01 2.5437E-01 2.7645E-01 2.8395E-01 5.3478E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 4.39E-10 2.40E-10 2.92E-11 1.20E-11 7.48E-10 2.92E-09 2.78E-11
1.33E-10
res: 8.84E-11 1.88E-10 2.84E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 4.64E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7453E-01 -6.7177E-01 -6.7054E-01 4.6354E-02 2.1261E-01
2.1896E-01 2.7487E-01 2.7685E-01 2.8655E-01 4.7547E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 4.53E-10 3.46E-10 2.89E-11 1.24E-11 9.72E-10 3.01E-09 2.94E-11
6.93E-11
res: 3.29E-10 2.19E-10 2.17E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.13E-02 1.89E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.14E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7675E-01 -6.7256E-01 -6.7054E-01 8.1313E-02 1.8939E-01
2.0864E-01 2.8052E-01 2.9075E-01 3.0160E-01 4.1448E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 4.58E-10 4.02E-10 1.68E-11 1.17E-11 1.70E-09 1.89E-09 2.99E-11
1.20E-10
res: 1.01E-10 3.30E-10 1.33E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.15E-01 1.68E-01 2.03E-01
2.81E-01
ene: 2.95E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7811E-01 -6.7304E-01 -6.7055E-01 1.1500E-01 1.6764E-01
2.0281E-01 2.8127E-01 2.9453E-01 3.2409E-01 3.7837E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 4.20E-10 4.20E-11 1.86E-11 1.28E-11 6.40E-10 2.70E-11 3.33E-10
1.67E-11
res: 1.24E-09 4.63E-11 1.01E-08
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 1.27E-02 2.36E-01 2.37E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3469E+00 -6.7146E-01 -6.7079E-01 -6.7065E-01 1.2667E-02 2.3601E-01
2.3665E-01 2.4737E-01 2.7473E-01 2.8616E-01 5.4541E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 3.91E-10 9.08E-11 4.70E-11 2.44E-11 6.92E-10 1.11E-09 5.33E-10
6.45E-11
res: 2.71E-10 6.62E-10 3.20E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.66E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7301E-01 -6.7082E-01 -6.7082E-01 2.6610E-02 2.2587E-01
2.2587E-01 2.6175E-01 2.8063E-01 2.8063E-01 5.3182E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 4.26E-10 1.89E-10 2.91E-11 4.00E-11 7.40E-10 1.29E-10 1.22E-09
3.42E-10
res: 1.34E-10 3.57E-10 6.81E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.71E-01 4.00E-02 2.18E-01 2.20E-01
2.72E-01
ene: 2.74E-01 2.87E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7402E-01 -6.7134E-01 -6.7081E-01 4.0006E-02 2.1755E-01
2.2016E-01 2.7159E-01 2.7445E-01 2.8734E-01 5.0460E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 4.32E-10 2.42E-10 5.18E-11 2.15E-11 8.01E-10 2.17E-09 8.00E-11
2.18E-10
res: 3.74E-10 2.04E-10 2.75E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.28E-02 2.09E-01 2.13E-01
2.80E-01
ene: 2.83E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7497E-01 -6.7162E-01 -6.7085E-01 5.2847E-02 2.0876E-01
2.1321E-01 2.7952E-01 2.8328E-01 2.8652E-01 4.7515E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 4.54E-10 3.02E-10 5.21E-11 2.31E-11 8.74E-10 1.58E-09 3.95E-10
9.94E-11
res: 1.81E-10 6.18E-10 3.03E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.10E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7591E-01 -6.7225E-01 -6.7092E-01 7.0973E-02 1.9829E-01
2.0868E-01 2.7679E-01 2.9157E-01 2.9565E-01 4.3941E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 4.61E-10 3.44E-10 4.84E-11 2.56E-11 1.04E-09 2.24E-09 7.72E-11
5.94E-11
res: 2.89E-10 6.76E-10 2.27E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.75E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7673E-01 -6.7260E-01 -6.7088E-01 8.7479E-02 1.8800E-01
2.0323E-01 2.8282E-01 2.9151E-01 3.0901E-01 4.1009E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 4.64E-10 3.70E-10 5.44E-11 2.48E-11 1.34E-09 2.09E-09 1.63E-10
1.76E-10
res: 1.29E-10 8.21E-10 2.29E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.77E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7732E-01 -6.7312E-01 -6.7096E-01 1.0692E-01 1.7749E-01
2.0062E-01 2.8083E-01 2.9403E-01 3.2136E-01 3.8602E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 4.68E-10 3.89E-10 4.28E-11 2.72E-11 1.53E-09 2.05E-09 6.90E-11
1.44E-10
res: 6.35E-11 6.93E-10 1.87E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7776E-01 -6.7325E-01 -6.7091E-01 1.2139E-01 1.6757E-01
1.9785E-01 2.8380E-01 2.9496E-01 3.3064E-01 3.7113E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 4.66E-10 3.92E-10 4.83E-11 2.64E-11 1.45E-09 1.50E-09 9.38E-11
2.39E-10
res: 5.28E-11 4.44E-10 2.13E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.96E-01 3.35E-01 3.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7784E-01 -6.7346E-01 -6.7097E-01 1.3064E-01 1.6196E-01
1.9768E-01 2.8109E-01 2.9570E-01 3.3465E-01 3.6556E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 4.29E-10 1.75E-10 2.90E-11 1.50E-11 7.02E-10 2.13E-09 1.51E-10
9.60E-11
res: 2.40E-10 2.14E-10 5.66E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 3.34E-02 2.24E-01 2.26E-01
2.63E-01
ene: 2.70E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7335E-01 -6.7143E-01 -6.7069E-01 3.3356E-02 2.2357E-01
2.2586E-01 2.6328E-01 2.6951E-01 2.8878E-01 5.0835E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 3.92E-10 7.95E-11 3.40E-11 2.02E-11 6.77E-10 9.99E-10 4.19E-11
2.59E-11
res: 1.95E-09 7.89E-11 6.79E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 2.66E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.91E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7240E-01 -6.7128E-01 -6.7103E-01 2.6636E-02 2.3239E-01
2.3291E-01 2.5395E-01 2.6097E-01 2.9148E-01 5.3563E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 5.02E-10 3.17E-10 4.00E-11 4.00E-11 9.04E-10 1.50E-10 1.50E-10
1.64E-10
res: 1.64E-10 1.04E-09 1.68E-09
ene: -1.35E+00 -6.76E-01 -6.71E-01 -6.71E-01 6.53E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7563E-01 -6.7144E-01 -6.7144E-01 6.5331E-02 2.0397E-01
2.0397E-01 2.8542E-01 2.8542E-01 2.9513E-01 4.6637E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 4.82E-10 3.29E-10 6.59E-11 3.75E-11 1.06E-09 2.23E-10 6.79E-10
1.01E-10
res: 1.62E-10 1.02E-09 2.02E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.28E-02 1.94E-01 2.00E-01
2.83E-01
ene: 2.91E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7630E-01 -6.7226E-01 -6.7131E-01 8.2817E-02 1.9368E-01
2.0026E-01 2.8286E-01 2.9143E-01 3.0802E-01 4.2642E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 4.76E-10 3.47E-10 9.86E-11 2.64E-11 1.29E-09 2.81E-10 1.04E-09
4.82E-11
res: 1.28E-10 1.01E-09 2.01E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7677E-01 -6.7324E-01 -6.7127E-01 1.0387E-01 1.8388E-01
1.9759E-01 2.7975E-01 2.9363E-01 3.2117E-01 3.9350E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 4.89E-10 3.49E-10 7.41E-11 5.04E-11 1.25E-09 8.57E-10 1.47E-10
7.29E-11
res: 1.80E-10 1.20E-09 2.39E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 9.91E-02 1.86E-01 1.95E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7670E-01 -6.7260E-01 -6.7154E-01 9.9076E-02 1.8626E-01
1.9453E-01 2.8724E-01 2.9223E-01 3.2131E-01 3.9871E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 4.86E-10 3.58E-10 9.87E-11 4.41E-11 1.55E-09 1.01E-09 3.83E-10
8.82E-11
res: 1.03E-10 1.23E-09 2.48E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.34E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7696E-01 -6.7336E-01 -6.7148E-01 1.1804E-01 1.7715E-01
1.9179E-01 2.8624E-01 2.9434E-01 3.3359E-01 3.7254E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 4.78E-10 3.56E-10 1.35E-10 3.18E-11 1.74E-09 1.45E-09 6.27E-10
1.13E-10
res: 9.52E-11 1.09E-09 2.46E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.45E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7697E-01 -6.7427E-01 -6.7140E-01 1.3770E-01 1.6851E-01
1.8859E-01 2.8368E-01 2.9383E-01 3.4530E-01 3.5583E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 4.89E-10 3.66E-10 9.05E-11 5.68E-11 1.46E-09 1.86E-09 1.37E-10
1.59E-10
res: 2.67E-11 1.17E-09 1.98E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.96E-01 3.43E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7711E-01 -6.7355E-01 -6.7160E-01 1.3292E-01 1.6818E-01
1.8978E-01 2.8827E-01 2.9558E-01 3.4274E-01 3.5639E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 4.86E-10 3.64E-10 1.07E-10 4.82E-11 8.84E-10 2.30E-09 1.93E-10
1.96E-10
res: 2.30E-11 1.01E-09 1.82E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7710E-01 -6.7392E-01 -6.7153E-01 1.4290E-01 1.6229E-01
1.8871E-01 2.8684E-01 2.9567E-01 3.4735E-01 3.5041E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 4.47E-10 2.98E-10 3.25E-11 1.53E-11 8.03E-10 2.77E-09 6.90E-11
1.31E-10
res: 1.68E-10 2.07E-10 3.05E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.47E-02 2.01E-01 2.15E-01
2.73E-01
ene: 2.88E-01 2.92E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7568E-01 -6.7226E-01 -6.7068E-01 6.4746E-02 2.0121E-01
2.1452E-01 2.7315E-01 2.8760E-01 2.9155E-01 4.4292E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 4.51E-10 2.63E-10 4.68E-11 2.56E-11 8.22E-10 1.80E-10 1.12E-09
8.80E-11
res: 4.94E-10 1.23E-10 2.58E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.90E-02 2.07E-01 2.16E-01
2.67E-01
ene: 2.83E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7507E-01 -6.7208E-01 -6.7101E-01 5.9048E-02 2.0736E-01
2.1646E-01 2.6710E-01 2.8265E-01 2.9332E-01 4.6502E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 4.43E-10 2.45E-10 3.58E-11 2.41E-11 7.75E-10 1.68E-09 2.68E-10
1.19E-10
res: 1.54E-10 1.02E-10 4.77E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 5.28E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.94E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7450E-01 -6.7206E-01 -6.7109E-01 5.2808E-02 2.1361E-01
2.2296E-01 2.5995E-01 2.7369E-01 2.9427E-01 4.7467E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 4.48E-10 2.14E-10 3.50E-11 3.45E-11 7.71E-10 1.27E-10 5.81E-10
8.64E-11
res: 8.68E-11 7.06E-11 2.12E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 4.66E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7350E-01 -6.7196E-01 -6.7164E-01 4.6572E-02 2.2558E-01
2.3112E-01 2.4689E-01 2.6283E-01 2.9591E-01 5.0301E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 5.05E-10 3.52E-10 8.53E-11 8.53E-11 1.60E-09 2.45E-10 2.45E-10
6.71E-11
res: 6.71E-11 1.33E-09 1.45E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.72E-01 1.15E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7668E-01 -6.7244E-01 -6.7244E-01 1.1465E-01 1.8501E-01
1.8501E-01 2.9224E-01 2.9224E-01 3.3504E-01 3.7633E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 5.01E-10 3.46E-10 1.29E-10 7.36E-11 2.06E-09 3.44E-10 5.68E-10
3.08E-11
res: 7.08E-11 1.37E-09 1.65E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.92E-01
ene: 2.95E-01 3.47E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7659E-01 -6.7353E-01 -6.7215E-01 1.3220E-01 1.7644E-01
1.8340E-01 2.9152E-01 2.9489E-01 3.4745E-01 3.5299E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 4.93E-10 3.32E-10 1.79E-10 5.27E-11 2.45E-09 4.22E-10 1.26E-09
2.28E-11
res: 7.96E-11 1.28E-09 1.58E-09
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.70E-01 1.78E-01
2.91E-01
ene: 2.94E-01 3.40E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7631E-01 -6.7468E-01 -6.7181E-01 1.4989E-01 1.6968E-01
1.7835E-01 2.9063E-01 2.9407E-01 3.3959E-01 3.5951E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 4.80E-10 2.35E-10 3.04E-10 3.43E-11 5.05E-10 3.38E-09 7.87E-10
4.33E-11
res: 4.94E-11 1.03E-09 1.83E-09
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.72E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.39E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7580E-01 -6.7580E-01 -6.7155E-01 1.6494E-01 1.6494E-01
1.6984E-01 2.9049E-01 2.9049E-01 3.3880E-01 3.7403E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 5.05E-10 3.35E-10 1.37E-10 9.80E-11 2.28E-09 1.15E-09 2.52E-10
7.95E-11
res: 9.16E-12 1.72E-09 1.56E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7629E-01 -6.7379E-01 -6.7256E-01 1.4672E-01 1.7039E-01
1.8094E-01 2.9328E-01 2.9612E-01 3.3639E-01 3.5848E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 5.02E-10 3.27E-10 1.67E-10 8.10E-11 5.49E-10 2.92E-09 3.35E-10
9.50E-11
res: 9.80E-12 1.49E-09 1.61E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7609E-01 -6.7443E-01 -6.7229E-01 1.5768E-01 1.6386E-01
1.7886E-01 2.9278E-01 2.9596E-01 3.3136E-01 3.6434E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 4.54E-10 3.78E-10 2.72E-11 1.52E-11 1.37E-09 2.71E-09 4.55E-11
2.54E-10
res: 1.72E-10 3.34E-10 1.88E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.78E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7753E-01 -6.7293E-01 -6.7068E-01 1.0087E-01 1.7796E-01
2.0627E-01 2.7750E-01 2.9397E-01 3.1413E-01 3.9227E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 4.57E-10 3.39E-10 6.99E-11 2.07E-11 1.08E-09 1.22E-09 6.65E-10
1.22E-10
res: 1.27E-10 7.13E-10 2.99E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.30E-02 1.88E-01 2.07E-01
2.72E-01
ene: 2.94E-01 3.09E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7665E-01 -6.7305E-01 -6.7112E-01 9.3023E-02 1.8760E-01
2.0651E-01 2.7203E-01 2.9357E-01 3.0895E-01 4.0874E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 4.45E-10 3.38E-10 4.00E-11 2.32E-11 9.88E-10 2.45E-09 1.29E-10
3.10E-10
res: 1.00E-10 2.87E-10 2.86E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 8.72E-02 1.90E-01 2.13E-01
2.67E-01
ene: 2.94E-01 3.01E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7661E-01 -6.7286E-01 -6.7108E-01 8.7183E-02 1.8957E-01
2.1333E-01 2.6664E-01 2.9436E-01 3.0055E-01 4.1512E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 4.51E-10 3.08E-10 6.94E-11 2.32E-11 9.46E-10 1.99E-10 1.31E-09
4.95E-11
res: 3.74E-10 3.09E-10 2.40E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.24E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7595E-01 -6.7296E-01 -6.7140E-01 8.2428E-02 1.9624E-01
2.1505E-01 2.6129E-01 2.9133E-01 2.9822E-01 4.3241E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 4.38E-10 2.92E-10 5.00E-11 3.47E-11 8.70E-10 1.37E-09 3.85E-10
3.55E-10
res: 2.36E-10 9.17E-11 3.50E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 7.67E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7551E-01 -6.7282E-01 -6.7170E-01 7.6745E-02 2.0166E-01
2.2290E-01 2.5292E-01 2.8502E-01 2.9563E-01 4.4472E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 4.38E-10 2.60E-10 5.20E-11 4.64E-11 9.23E-10 1.08E-10 7.96E-10
7.91E-11
res: 1.11E-10 1.20E-10 2.97E-09
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.72E-01 7.12E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7455E-01 -6.7278E-01 -6.7240E-01 7.1151E-02 2.1227E-01
2.3182E-01 2.4078E-01 2.7356E-01 2.9575E-01 4.7325E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 5.11E-10 3.06E-10 1.49E-10 1.49E-10 3.05E-09 3.79E-10 3.79E-10
4.78E-12
res: 4.78E-12 7.89E-10 1.96E-09
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7549E-01 -6.7370E-01 -6.7370E-01 1.5886E-01 1.7315E-01
1.7315E-01 2.9637E-01 2.9637E-01 3.2035E-01 3.7368E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 5.09E-10 2.11E-10 2.79E-10 1.21E-10 5.61E-10 3.63E-09 3.74E-10
4.95E-12
res: 4.94E-12 7.55E-10 2.17E-09
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7492E-01 -6.7492E-01 -6.7312E-01 1.6737E-01 1.6737E-01
1.7138E-01 2.9628E-01 2.9628E-01 3.1833E-01 3.8431E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 4.55E-10 4.06E-10 1.60E-11 1.51E-11 1.81E-09 9.55E-10 3.72E-11
2.56E-10
res: 9.08E-11 8.07E-11 1.28E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.78E-01
ene: 2.96E-01 3.28E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7823E-01 -6.7319E-01 -6.7068E-01 1.2391E-01 1.6208E-01
2.0329E-01 2.7753E-01 2.9595E-01 3.2767E-01 3.7325E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 4.58E-10 3.78E-10 7.15E-11 2.40E-11 1.57E-09 2.05E-09 2.46E-10
2.61E-10
res: 1.44E-10 8.09E-10 2.77E-09
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7757E-01 -6.7373E-01 -6.7115E-01 1.2704E-01 1.6732E-01
1.9992E-01 2.7515E-01 2.9516E-01 3.3193E-01 3.7005E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 4.45E-10 3.90E-10 2.94E-11 2.51E-11 1.69E-09 2.16E-09 7.43E-11
3.53E-10
res: 2.49E-10 4.07E-10 1.60E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.97E-01 3.23E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7790E-01 -6.7336E-01 -6.7106E-01 1.2101E-01 1.6697E-01
2.0767E-01 2.6897E-01 2.9706E-01 3.2341E-01 3.7744E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 4.65E-10 3.51E-10 1.37E-10 2.15E-11 1.75E-09 3.14E-10 1.48E-09
3.03E-11
res: 1.78E-10 9.76E-10 1.76E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.35E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7692E-01 -6.7429E-01 -6.7137E-01 1.2670E-01 1.7530E-01
1.9392E-01 2.7775E-01 2.9125E-01 3.3546E-01 3.7084E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 4.46E-10 3.54E-10 9.57E-11 2.43E-11 1.44E-09 1.14E-09 8.64E-10
1.86E-10
res: 2.03E-10 7.85E-10 2.91E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7705E-01 -6.7392E-01 -6.7148E-01 1.1713E-01 1.7725E-01
2.0533E-01 2.6800E-01 2.9191E-01 3.2278E-01 3.8597E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 4.30E-10 3.59E-10 5.05E-11 3.82E-11 1.30E-09 2.20E-09 1.98E-10
5.06E-10
res: 2.62E-10 4.70E-10 2.28E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.95E-01 3.13E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7718E-01 -6.7352E-01 -6.7166E-01 1.1173E-01 1.7772E-01
2.1554E-01 2.5890E-01 2.9533E-01 3.1256E-01 3.9367E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 4.33E-10 3.32E-10 9.63E-11 3.31E-11 1.25E-09 1.90E-10 1.66E-09
6.84E-11
res: 3.11E-10 5.62E-10 2.27E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.89E-01 3.10E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7653E-01 -6.7390E-01 -6.7195E-01 1.0819E-01 1.8481E-01
2.1480E-01 2.5949E-01 2.8894E-01 3.1046E-01 4.0788E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 4.12E-10 3.19E-10 6.84E-11 5.46E-11 1.12E-09 1.21E-09 5.82E-10
6.96E-10
res: 2.99E-10 3.42E-10 2.83E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.91E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7625E-01 -6.7364E-01 -6.7244E-01 1.0313E-01 1.8837E-01
2.2580E-01 2.4981E-01 2.9072E-01 2.9910E-01 4.2106E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157844 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.037 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.023 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.098 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.897 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.523 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.032 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 7054
Total charge density [el/Bohr^3]
, Maximum= 6.3947E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3968E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00483 0.01027 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01027 1.00999 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99800 0.00000 0.00000 0.00321 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99800 0.00000 0.00000 0.00321
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99800 0.00000 0.00000
0.00321 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00321 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00321 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00321 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04264 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04264 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08135 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04264 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6357E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3968E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 3 -37.005099996581 3.389E-07 6.787E-07 3.629E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0495475E-01 hartree

Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.62 -0.614
-0.709E-02

****** TOTAL Dij in Ha (atom 1) *****
1.68369 -0.45827 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45827 0.12840 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000
-0.05339 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05339 0.00000 0.00000 0.44401 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000 0.44401
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000
0.44401 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07480 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07480 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07480 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 4.50E-10 1.98E-11 8.54E-12 7.15E-12 5.93E-10 1.17E-10 3.07E-11
1.10E-11
res: 7.21E-11 1.75E-10 1.18E-07
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 5.50E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7072E-01 -6.7042E-01 -6.7042E-01 5.4950E-03 2.3921E-01
2.3921E-01 2.4312E-01 2.8287E-01 2.8287E-01 5.5341E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 4.37E-10 1.47E-10 3.79E-11 8.12E-12 6.46E-10 2.19E-11 1.36E-09
4.55E-11
res: 6.59E-10 8.63E-11 2.98E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.70E-01 1.97E-02 2.31E-01 2.32E-01
2.54E-01
ene: 2.77E-01 2.84E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7216E-01 -6.7087E-01 -6.7043E-01 1.9713E-02 2.3083E-01
2.3159E-01 2.5445E-01 2.7653E-01 2.8403E-01 5.3481E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 4.73E-10 3.90E-10 4.18E-11 9.85E-12 7.36E-10 2.41E-09 2.21E-11
1.27E-10
res: 7.44E-11 1.89E-10 2.43E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.70E-01 4.64E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7442E-01 -6.7166E-01 -6.7043E-01 4.6368E-02 2.1266E-01
2.1902E-01 2.7495E-01 2.7693E-01 2.8663E-01 4.7552E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 5.00E-10 5.25E-10 4.08E-11 1.04E-11 1.00E-09 2.57E-09 2.31E-11
6.77E-11
res: 3.30E-10 2.26E-10 1.90E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 8.13E-02 1.89E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7664E-01 -6.7244E-01 -6.7043E-01 8.1329E-02 1.8943E-01
2.0870E-01 2.8060E-01 2.9083E-01 3.0169E-01 4.1454E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 5.11E-10 5.89E-10 1.83E-11 9.05E-12 1.55E-09 1.87E-09 2.36E-11
1.25E-10
res: 8.68E-11 3.28E-10 1.30E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.81E-01
ene: 2.95E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7799E-01 -6.7293E-01 -6.7043E-01 1.1503E-01 1.6766E-01
2.0287E-01 2.8135E-01 2.9462E-01 3.2419E-01 3.7844E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 4.36E-10 5.03E-11 2.43E-11 1.08E-11 6.22E-10 2.38E-11 2.87E-10
1.69E-11
res: 1.10E-09 3.94E-11 3.65E-09
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 1.27E-02 2.36E-01 2.37E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7134E-01 -6.7068E-01 -6.7053E-01 1.2680E-02 2.3608E-01
2.3672E-01 2.4745E-01 2.7480E-01 2.8624E-01 5.4543E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 4.04E-10 1.21E-10 8.94E-11 3.70E-11 6.85E-10 6.03E-11 1.35E-09
6.80E-11
res: 1.09E-10 6.85E-10 2.62E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.66E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7289E-01 -6.7070E-01 -6.7070E-01 2.6623E-02 2.2594E-01
2.2594E-01 2.6182E-01 2.8071E-01 2.8071E-01 5.3185E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 4.55E-10 3.07E-10 3.80E-11 6.81E-11 7.23E-10 1.17E-10 1.02E-09
3.14E-10
res: 1.09E-10 3.04E-10 1.12E-07
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.71E-01 4.00E-02 2.18E-01 2.20E-01
2.72E-01
ene: 2.75E-01 2.87E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7391E-01 -6.7123E-01 -6.7069E-01 4.0020E-02 2.1761E-01
2.2022E-01 2.7167E-01 2.7453E-01 2.8742E-01 5.0463E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 4.68E-10 3.92E-10 8.31E-11 2.51E-11 7.86E-10 1.77E-09 7.19E-11
1.79E-10
res: 3.53E-10 1.95E-10 2.40E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.29E-02 2.09E-01 2.13E-01
2.80E-01
ene: 2.83E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7486E-01 -6.7151E-01 -6.7074E-01 5.2861E-02 2.0881E-01
2.1327E-01 2.7960E-01 2.8336E-01 2.8660E-01 4.7520E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 4.99E-10 4.78E-10 7.55E-11 2.75E-11 8.88E-10 1.30E-09 3.30E-10
8.88E-11
res: 1.80E-10 5.62E-10 3.91E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.10E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7579E-01 -6.7213E-01 -6.7080E-01 7.0987E-02 1.9833E-01
2.0874E-01 2.7687E-01 2.9165E-01 2.9574E-01 4.3945E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 5.11E-10 5.28E-10 6.88E-11 3.12E-11 1.06E-09 1.88E-09 7.51E-11
6.00E-11
res: 2.84E-10 6.36E-10 2.12E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.71E-01 8.75E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7661E-01 -6.7249E-01 -6.7077E-01 8.7495E-02 1.8804E-01
2.0329E-01 2.8290E-01 2.9160E-01 3.0910E-01 4.1015E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 5.18E-10 5.56E-10 7.76E-11 3.00E-11 1.40E-09 1.84E-09 1.48E-10
1.77E-10
res: 1.28E-10 7.95E-10 2.62E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.78E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7721E-01 -6.7300E-01 -6.7084E-01 1.0694E-01 1.7752E-01
2.0067E-01 2.8091E-01 2.9412E-01 3.2144E-01 3.8609E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 5.25E-10 5.74E-10 5.87E-11 3.38E-11 1.47E-09 1.98E-09 7.29E-11
1.56E-10
res: 5.96E-11 6.80E-10 1.81E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7764E-01 -6.7313E-01 -6.7079E-01 1.2141E-01 1.6759E-01
1.9791E-01 2.8388E-01 2.9504E-01 3.3073E-01 3.7120E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 5.23E-10 5.77E-10 6.65E-11 3.24E-11 1.40E-09 1.54E-09 9.73E-11
2.54E-10
res: 4.53E-11 3.59E-10 2.02E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.96E-01 3.35E-01 3.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7773E-01 -6.7335E-01 -6.7085E-01 1.3067E-01 1.6198E-01
1.9774E-01 2.8117E-01 2.9578E-01 3.3475E-01 3.6563E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 4.56E-10 2.91E-10 4.23E-11 1.45E-11 6.88E-10 1.75E-09 1.27E-10
9.30E-11
res: 2.01E-10 1.92E-10 5.48E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 3.34E-02 2.24E-01 2.26E-01
2.63E-01
ene: 2.70E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7324E-01 -6.7132E-01 -6.7057E-01 3.3370E-02 2.2363E-01
2.2593E-01 2.6336E-01 2.6958E-01 2.8886E-01 5.0839E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 4.05E-10 1.02E-10 5.76E-11 2.25E-11 6.75E-10 8.52E-10 4.21E-11
2.57E-11
res: 1.63E-09 7.48E-11 4.34E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 2.66E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.92E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7229E-01 -6.7117E-01 -6.7092E-01 2.6649E-02 2.3245E-01
2.3298E-01 2.5403E-01 2.6104E-01 2.9156E-01 5.3565E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 5.52E-10 5.32E-10 5.41E-11 5.41E-11 8.55E-10 1.44E-10 1.44E-10
1.45E-10
res: 1.45E-10 9.12E-10 1.65E-09
ene: -1.35E+00 -6.76E-01 -6.71E-01 -6.71E-01 6.53E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7552E-01 -6.7132E-01 -6.7132E-01 6.5346E-02 2.0403E-01
2.0403E-01 2.8550E-01 2.8550E-01 2.9521E-01 4.6641E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 5.33E-10 5.24E-10 9.44E-11 5.02E-11 1.01E-09 2.34E-10 5.65E-10
9.23E-11
res: 1.54E-10 9.20E-10 1.86E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.28E-02 1.94E-01 2.00E-01
2.83E-01
ene: 2.92E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7618E-01 -6.7215E-01 -6.7119E-01 8.2832E-02 1.9372E-01
2.0031E-01 2.8294E-01 2.9152E-01 3.0810E-01 4.2647E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 5.29E-10 5.36E-10 1.44E-10 3.28E-11 1.26E-09 3.23E-10 8.58E-10
4.58E-11
res: 1.33E-10 8.78E-10 1.84E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7666E-01 -6.7313E-01 -6.7116E-01 1.0389E-01 1.8392E-01
1.9764E-01 2.7983E-01 2.9371E-01 3.2126E-01 3.9355E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 5.43E-10 5.45E-10 1.06E-10 6.98E-11 1.22E-09 7.69E-10 1.57E-10
7.50E-11
res: 1.68E-10 1.12E-09 2.55E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.71E-01 9.91E-02 1.86E-01 1.95E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7659E-01 -6.7248E-01 -6.7142E-01 9.9091E-02 1.8631E-01
1.9458E-01 2.8732E-01 2.9231E-01 3.2139E-01 3.9876E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 5.43E-10 5.46E-10 1.44E-10 6.02E-11 1.50E-09 9.50E-10 3.47E-10
9.44E-11
res: 1.03E-10 1.20E-09 2.50E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.34E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7685E-01 -6.7325E-01 -6.7137E-01 1.1806E-01 1.7718E-01
1.9184E-01 2.8633E-01 2.9443E-01 3.3367E-01 3.7259E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 5.35E-10 5.39E-10 1.98E-10 4.28E-11 1.64E-09 1.35E-09 5.52E-10
1.16E-10
res: 1.02E-10 9.63E-10 2.95E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.45E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7686E-01 -6.7416E-01 -6.7129E-01 1.3772E-01 1.6854E-01
1.8863E-01 2.8376E-01 2.9392E-01 3.4538E-01 3.5588E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 5.48E-10 5.47E-10 1.32E-10 7.94E-11 1.54E-09 1.76E-09 1.59E-10
1.75E-10
res: 2.91E-11 1.19E-09 1.87E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.96E-01 3.43E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7700E-01 -6.7344E-01 -6.7148E-01 1.3294E-01 1.6820E-01
1.8983E-01 2.8836E-01 2.9567E-01 3.4282E-01 3.5645E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 5.46E-10 5.43E-10 1.56E-10 6.69E-11 9.29E-10 2.25E-09 2.11E-10
2.19E-10
res: 2.05E-11 8.18E-10 1.87E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7699E-01 -6.7381E-01 -6.7141E-01 1.4293E-01 1.6231E-01
1.8876E-01 2.8692E-01 2.9576E-01 3.4743E-01 3.5047E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 4.89E-10 4.66E-10 4.66E-11 1.47E-11 8.32E-10 2.35E-09 5.76E-11
1.19E-10
res: 1.70E-10 2.06E-10 3.25E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.48E-02 2.01E-01 2.15E-01
2.73E-01
ene: 2.88E-01 2.92E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7556E-01 -6.7215E-01 -6.7057E-01 6.4760E-02 2.0126E-01
2.1458E-01 2.7322E-01 2.8768E-01 2.9164E-01 4.4297E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 4.90E-10 4.23E-10 6.65E-11 3.31E-11 7.97E-10 1.73E-10 9.35E-10
7.34E-11
res: 4.47E-10 1.06E-10 2.21E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.91E-02 2.07E-01 2.17E-01
2.67E-01
ene: 2.83E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7496E-01 -6.7196E-01 -6.7089E-01 5.9062E-02 2.0741E-01
2.1652E-01 2.6718E-01 2.8273E-01 2.9341E-01 4.6505E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 4.80E-10 3.97E-10 5.15E-11 2.79E-11 7.57E-10 1.38E-09 2.29E-10
9.95E-11
res: 1.47E-10 9.18E-11 6.95E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 5.28E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.94E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7438E-01 -6.7194E-01 -6.7097E-01 5.2822E-02 2.1366E-01
2.2303E-01 2.6002E-01 2.7377E-01 2.9436E-01 4.7471E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 4.83E-10 3.55E-10 4.93E-11 4.61E-11 7.38E-10 1.17E-10 5.02E-10
6.96E-11
res: 7.92E-11 5.79E-11 2.70E-09
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 4.66E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7339E-01 -6.7185E-01 -6.7152E-01 4.6585E-02 2.2564E-01
2.3118E-01 2.4695E-01 2.6291E-01 2.9600E-01 5.0304E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 5.61E-10 5.49E-10 1.23E-10 1.23E-10 1.50E-09 2.81E-10 2.81E-10
7.28E-11
res: 7.28E-11 1.15E-09 1.46E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.72E-01 1.15E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7657E-01 -6.7233E-01 -6.7233E-01 1.1466E-01 1.8506E-01
1.8506E-01 2.9232E-01 2.9232E-01 3.3512E-01 3.7637E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 5.59E-10 5.32E-10 1.88E-10 1.05E-10 1.89E-09 4.19E-10 5.38E-10
3.54E-11
res: 7.58E-11 1.15E-09 1.53E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.92E-01
ene: 2.95E-01 3.48E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7648E-01 -6.7341E-01 -6.7204E-01 1.3222E-01 1.7647E-01
1.8344E-01 2.9161E-01 2.9498E-01 3.4753E-01 3.5304E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 5.51E-10 5.09E-10 2.62E-10 7.51E-11 2.17E-09 5.44E-10 1.11E-09
2.25E-11
res: 8.45E-11 1.29E-09 1.31E-09
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.70E-01 1.78E-01
2.91E-01
ene: 2.94E-01 3.40E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7620E-01 -6.7457E-01 -6.7170E-01 1.4991E-01 1.6971E-01
1.7840E-01 2.9071E-01 2.9416E-01 3.3964E-01 3.5959E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 5.37E-10 3.47E-10 4.74E-10 4.86E-11 6.63E-10 3.04E-09 7.63E-10
4.38E-11
res: 7.27E-11 1.07E-09 1.51E-09
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.39E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7568E-01 -6.7568E-01 -6.7143E-01 1.6497E-01 1.6497E-01
1.6989E-01 2.9058E-01 2.9058E-01 3.3885E-01 3.7411E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 5.64E-10 5.12E-10 2.00E-10 1.41E-10 2.03E-09 1.12E-09 3.06E-10
9.29E-11
res: 1.09E-11 1.59E-09 1.31E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7618E-01 -6.7368E-01 -6.7244E-01 1.4674E-01 1.7042E-01
1.8099E-01 2.9337E-01 2.9621E-01 3.3643E-01 3.5856E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 5.62E-10 4.97E-10 2.45E-10 1.17E-10 6.53E-10 2.96E-09 3.82E-10
1.06E-10
res: 8.92E-12 1.38E-09 1.31E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7598E-01 -6.7432E-01 -6.7218E-01 1.5771E-01 1.6388E-01
1.7890E-01 2.9286E-01 2.9604E-01 3.3141E-01 3.6442E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 5.05E-10 5.62E-10 3.71E-11 1.44E-11 1.33E-09 2.34E-09 3.85E-11
2.49E-10
res: 1.66E-10 3.48E-10 1.88E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.78E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7742E-01 -6.7282E-01 -6.7056E-01 1.0089E-01 1.7799E-01
2.0633E-01 2.7758E-01 2.9406E-01 3.1422E-01 3.9234E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 5.07E-10 5.22E-10 1.02E-10 2.32E-11 1.09E-09 1.04E-09 5.55E-10
1.12E-10
res: 1.35E-10 6.48E-10 4.08E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.30E-02 1.88E-01 2.07E-01
2.72E-01
ene: 2.94E-01 3.09E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7653E-01 -6.7293E-01 -6.7101E-01 9.3038E-02 1.8764E-01
2.0656E-01 2.7211E-01 2.9365E-01 3.0904E-01 4.0879E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 4.93E-10 5.17E-10 5.86E-11 2.62E-11 1.02E-09 2.04E-09 1.13E-10
2.76E-10
res: 1.05E-10 2.83E-10 3.26E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.72E-02 1.90E-01 2.13E-01
2.67E-01
ene: 2.94E-01 3.01E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7649E-01 -6.7275E-01 -6.7096E-01 8.7198E-02 1.8961E-01
2.1339E-01 2.6671E-01 2.9444E-01 3.0064E-01 4.1517E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 4.96E-10 4.84E-10 1.03E-10 2.66E-11 9.54E-10 2.10E-10 1.10E-09
4.81E-11
res: 3.58E-10 2.66E-10 2.14E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.24E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7584E-01 -6.7284E-01 -6.7129E-01 8.2443E-02 1.9628E-01
2.1511E-01 2.6136E-01 2.9141E-01 2.9830E-01 4.3245E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 4.81E-10 4.61E-10 7.46E-11 4.38E-11 8.92E-10 1.14E-09 3.36E-10
3.08E-10
res: 2.25E-10 9.32E-11 4.08E-09
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.72E-01 7.68E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7540E-01 -6.7270E-01 -6.7158E-01 7.6760E-02 2.0171E-01
2.2296E-01 2.5299E-01 2.8510E-01 2.9571E-01 4.4477E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 4.79E-10 4.14E-10 7.78E-11 6.47E-11 8.77E-10 9.50E-11 6.95E-10
9.09E-11
res: 1.02E-10 1.27E-10 3.67E-09
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 7.12E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7444E-01 -6.7267E-01 -6.7228E-01 7.1164E-02 2.1232E-01
2.3188E-01 2.4085E-01 2.7364E-01 2.9584E-01 4.7327E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 5.70E-10 4.73E-10 2.16E-10 2.16E-10 3.02E-09 4.75E-10 4.75E-10
4.82E-12
res: 4.82E-12 8.43E-10 1.61E-09
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7538E-01 -6.7359E-01 -6.7359E-01 1.5889E-01 1.7318E-01
1.7318E-01 2.9646E-01 2.9646E-01 3.2038E-01 3.7376E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 5.69E-10 3.10E-10 4.33E-10 1.75E-10 6.40E-10 3.34E-09 4.63E-10
4.30E-12
res: 4.30E-12 8.71E-10 1.77E-09
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7481E-01 -6.7481E-01 -6.7301E-01 1.6740E-01 1.6740E-01
1.7142E-01 2.9637E-01 2.9637E-01 3.1837E-01 3.8438E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 5.09E-10 5.95E-10 1.59E-11 1.44E-11 1.60E-09 1.10E-09 3.22E-11
2.64E-10
res: 7.64E-11 7.38E-11 1.34E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.78E-01
ene: 2.96E-01 3.28E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7812E-01 -6.7308E-01 -6.7056E-01 1.2394E-01 1.6209E-01
2.0335E-01 2.7761E-01 2.9604E-01 3.2776E-01 3.7333E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 5.13E-10 5.66E-10 1.03E-10 2.92E-11 1.48E-09 1.93E-09 2.29E-10
2.57E-10
res: 1.38E-10 8.02E-10 3.29E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7745E-01 -6.7361E-01 -6.7104E-01 1.2706E-01 1.6734E-01
1.9998E-01 2.7523E-01 2.9524E-01 3.3202E-01 3.7012E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 4.98E-10 5.80E-10 3.89E-11 2.94E-11 1.52E-09 1.97E-09 7.05E-11
3.30E-10
res: 2.18E-10 3.90E-10 1.78E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.97E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7779E-01 -6.7324E-01 -6.7094E-01 1.2103E-01 1.6699E-01
2.0773E-01 2.6904E-01 2.9714E-01 3.2350E-01 3.7752E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 5.19E-10 5.39E-10 2.02E-10 2.71E-11 1.72E-09 3.93E-10 1.22E-09
3.55E-11
res: 1.83E-10 8.11E-10 1.66E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.36E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7681E-01 -6.7417E-01 -6.7125E-01 1.2672E-01 1.7534E-01
1.9396E-01 2.7783E-01 2.9133E-01 3.3554E-01 3.7090E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 4.98E-10 5.43E-10 1.42E-10 3.03E-11 1.46E-09 1.01E-09 7.31E-10
1.76E-10
res: 2.21E-10 7.44E-10 4.69E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7694E-01 -6.7381E-01 -6.7136E-01 1.1715E-01 1.7728E-01
2.0538E-01 2.6807E-01 2.9199E-01 3.2286E-01 3.8602E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 4.80E-10 5.47E-10 7.50E-11 5.00E-11 1.40E-09 1.86E-09 1.85E-10
4.52E-10
res: 2.52E-10 4.60E-10 2.61E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.95E-01 3.13E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7707E-01 -6.7340E-01 -6.7155E-01 1.1175E-01 1.7775E-01
2.1560E-01 2.5897E-01 2.9541E-01 3.1265E-01 3.9373E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 4.81E-10 5.19E-10 1.46E-10 4.48E-11 1.27E-09 2.23E-10 1.41E-09
8.21E-11
res: 3.14E-10 4.91E-10 2.07E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.89E-01 3.11E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7642E-01 -6.7379E-01 -6.7183E-01 1.0820E-01 1.8485E-01
2.1485E-01 2.5956E-01 2.8902E-01 3.1054E-01 4.0793E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 4.58E-10 5.02E-10 1.05E-10 7.89E-11 1.17E-09 1.01E-09 5.21E-10
6.12E-10
res: 3.08E-10 3.22E-10 3.24E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.91E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7613E-01 -6.7352E-01 -6.7232E-01 1.0314E-01 1.8842E-01
2.2586E-01 2.4988E-01 2.9080E-01 2.9919E-01 4.2112E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157872 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.038 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.023 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.098 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.896 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.524 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.032 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 7428
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3970E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00484 0.01033 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01033 1.00975 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99796 0.00000 0.00000 0.00319 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99796 0.00000 0.00000 0.00319
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99796 0.00000 0.00000
0.00319 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00319 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00319 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00319 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04260 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04260 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08128 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04260 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6355E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3970E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 4 -37.005099913615 8.297E-08 4.340E-07 8.446E-07 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0493322E-01 hartree

Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.55 -0.833 0.270
0.118E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68369 -0.45827 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45827 0.12840 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000
-0.05339 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05339 0.00000 0.00000 0.44402 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000 0.44402
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000
0.44402 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07480 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07480 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07480 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 5.41E-12 3.42E-13 1.47E-13 1.26E-13 8.97E-12 1.25E-12 6.71E-13
2.20E-13
res: 1.49E-12 1.81E-12 5.66E-07
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 5.50E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7070E-01 -6.7041E-01 -6.7041E-01 5.4971E-03 2.3922E-01
2.3922E-01 2.4313E-01 2.8288E-01 2.8288E-01 5.5342E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 5.22E-12 2.52E-12 7.23E-13 1.53E-13 1.01E-11 4.07E-13 1.64E-11
7.07E-13
res: 8.14E-12 1.09E-12 6.55E-10
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.70E-01 1.97E-02 2.31E-01 2.32E-01
2.54E-01
ene: 2.77E-01 2.84E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7215E-01 -6.7086E-01 -6.7041E-01 1.9716E-02 2.3084E-01
2.3160E-01 2.5445E-01 2.7654E-01 2.8404E-01 5.3482E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 5.61E-12 6.53E-12 8.05E-13 1.95E-13 1.19E-11 3.00E-11 4.14E-13
1.90E-12
res: 1.24E-12 2.95E-12 3.48E-11
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.70E-01 4.64E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7440E-01 -6.7164E-01 -6.7041E-01 4.6370E-02 2.1267E-01
2.1903E-01 2.7496E-01 2.7694E-01 2.8664E-01 4.7553E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 5.95E-12 8.55E-12 7.86E-13 2.07E-13 1.52E-11 2.96E-11 4.25E-13
1.25E-12
res: 7.36E-12 3.50E-12 3.66E-11
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 8.13E-02 1.89E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7662E-01 -6.7243E-01 -6.7041E-01 8.1331E-02 1.8943E-01
2.0871E-01 2.8061E-01 2.9084E-01 3.0170E-01 4.1455E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 6.11E-12 9.43E-12 3.61E-13 1.80E-13 1.97E-11 2.09E-11 4.27E-13
2.52E-12
res: 4.11E-12 5.69E-12 4.77E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.81E-01
ene: 2.95E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7798E-01 -6.7292E-01 -6.7042E-01 1.1503E-01 1.6766E-01
2.0288E-01 2.8136E-01 2.9463E-01 3.2420E-01 3.7845E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 5.23E-12 8.45E-13 4.56E-13 1.99E-13 9.62E-12 4.18E-13 3.62E-12
3.25E-13
res: 1.26E-11 5.99E-13 6.02E-09
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 1.27E-02 2.36E-01 2.37E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7133E-01 -6.7066E-01 -6.7052E-01 1.2682E-02 2.3609E-01
2.3673E-01 2.4745E-01 2.7481E-01 2.8625E-01 5.4543E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 4.89E-12 1.99E-12 1.59E-12 7.78E-13 1.09E-11 1.05E-12 1.61E-11
9.89E-13
res: 1.43E-12 8.49E-12 3.43E-11
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.66E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7288E-01 -6.7069E-01 -6.7069E-01 2.6625E-02 2.2594E-01
2.2594E-01 2.6183E-01 2.8072E-01 2.8072E-01 5.3185E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 5.39E-12 5.18E-12 7.36E-13 1.28E-12 1.15E-11 1.78E-12 1.23E-11
4.58E-12
res: 1.75E-12 4.74E-12 2.65E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.71E-01 4.00E-02 2.18E-01 2.20E-01
2.72E-01
ene: 2.75E-01 2.87E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7389E-01 -6.7121E-01 -6.7068E-01 4.0022E-02 2.1761E-01
2.2023E-01 2.7168E-01 2.7454E-01 2.8743E-01 5.0463E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 5.55E-12 6.56E-12 1.49E-12 4.98E-13 1.25E-11 2.19E-11 1.19E-12
2.83E-12
res: 5.68E-12 3.83E-12 8.95E-11
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 5.29E-02 2.09E-01 2.13E-01
2.80E-01
ene: 2.83E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7484E-01 -6.7150E-01 -6.7072E-01 5.2863E-02 2.0882E-01
2.1328E-01 2.7961E-01 2.8337E-01 2.8661E-01 4.7520E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 5.92E-12 7.92E-12 1.36E-12 5.38E-13 1.40E-11 1.70E-11 4.47E-12
2.85E-12
res: 4.53E-12 1.11E-11 5.50E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.10E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7578E-01 -6.7212E-01 -6.7079E-01 7.0990E-02 1.9834E-01
2.0875E-01 2.7688E-01 2.9166E-01 2.9575E-01 4.3946E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 6.10E-12 8.65E-12 1.23E-12 6.08E-13 1.61E-11 2.34E-11 1.27E-12
2.41E-12
res: 7.97E-12 1.35E-11 1.43E-10
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.71E-01 8.75E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7660E-01 -6.7247E-01 -6.7075E-01 8.7497E-02 1.8804E-01
2.0330E-01 2.8291E-01 2.9161E-01 3.0911E-01 4.1016E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 6.19E-12 9.02E-12 1.38E-12 5.82E-13 1.68E-11 2.35E-11 2.25E-12
8.56E-12
res: 5.54E-12 2.71E-11 1.77E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.78E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7719E-01 -6.7299E-01 -6.7083E-01 1.0695E-01 1.7753E-01
2.0068E-01 2.8092E-01 2.9413E-01 3.2146E-01 3.8609E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 6.29E-12 9.23E-12 1.06E-12 6.58E-13 1.93E-11 2.54E-11 1.21E-12
6.66E-12
res: 4.17E-12 2.03E-11 8.00E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7763E-01 -6.7312E-01 -6.7078E-01 1.2142E-01 1.6759E-01
1.9791E-01 2.8389E-01 2.9505E-01 3.3074E-01 3.7121E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 6.27E-12 9.26E-12 1.19E-12 6.26E-13 1.94E-11 2.34E-11 1.61E-12
1.47E-11
res: 6.16E-13 4.41E-12 9.40E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.96E-01 3.35E-01 3.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7771E-01 -6.7334E-01 -6.7084E-01 1.3067E-01 1.6198E-01
1.9774E-01 2.8118E-01 2.9580E-01 3.3476E-01 3.6564E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 5.42E-12 4.97E-12 8.12E-13 2.81E-13 1.09E-11 2.14E-11 1.74E-12
1.37E-12
res: 2.93E-12 3.33E-12 1.94E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 3.34E-02 2.24E-01 2.26E-01
2.63E-01
ene: 2.70E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7323E-01 -6.7130E-01 -6.7056E-01 3.3372E-02 2.2363E-01
2.2593E-01 2.6337E-01 2.6959E-01 2.8887E-01 5.0839E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 4.89E-12 1.67E-12 1.06E-12 4.25E-13 1.07E-11 1.05E-11 7.14E-13
4.80E-13
res: 2.02E-11 1.54E-12 3.85E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 2.67E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.92E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7227E-01 -6.7115E-01 -6.7090E-01 2.6652E-02 2.3246E-01
2.3299E-01 2.5404E-01 2.6105E-01 2.9157E-01 5.3565E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 6.48E-12 8.84E-12 1.01E-12 1.01E-12 1.31E-11 2.12E-12 2.12E-12
4.08E-12
res: 4.08E-12 1.19E-11 6.94E-11
ene: -1.35E+00 -6.76E-01 -6.71E-01 -6.71E-01 6.53E-02 2.04E-01 2.04E-01
2.86E-01
ene: 2.86E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7551E-01 -6.7131E-01 -6.7131E-01 6.5348E-02 2.0403E-01
2.0403E-01 2.8551E-01 2.8551E-01 2.9522E-01 4.6642E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 6.29E-12 8.65E-12 1.67E-12 9.25E-13 1.54E-11 3.33E-12 7.34E-12
4.69E-12
res: 4.89E-12 1.87E-11 3.49E-11
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.28E-02 1.94E-01 2.00E-01
2.83E-01
ene: 2.92E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7617E-01 -6.7213E-01 -6.7118E-01 8.2834E-02 1.9373E-01
2.0032E-01 2.8295E-01 2.9153E-01 3.0811E-01 4.2647E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 6.25E-12 8.76E-12 2.46E-12 6.28E-13 1.79E-11 4.72E-12 1.06E-11
2.54E-12
res: 4.05E-12 1.81E-11 3.84E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7664E-01 -6.7311E-01 -6.7114E-01 1.0389E-01 1.8393E-01
1.9765E-01 2.7984E-01 2.9372E-01 3.2127E-01 3.9355E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 6.45E-12 8.94E-12 1.85E-12 1.27E-12 1.79E-11 1.05E-11 2.32E-12
5.68E-12
res: 7.45E-12 3.10E-11 1.09E-10
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.71E-01 9.91E-02 1.86E-01 1.95E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7657E-01 -6.7247E-01 -6.7141E-01 9.9094E-02 1.8631E-01
1.9459E-01 2.8733E-01 2.9232E-01 3.2140E-01 3.9877E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 6.45E-12 8.90E-12 2.44E-12 1.11E-12 2.16E-11 1.35E-11 4.67E-12
8.74E-12
res: 4.90E-12 6.27E-11 2.08E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.34E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7684E-01 -6.7323E-01 -6.7135E-01 1.1806E-01 1.7719E-01
1.9184E-01 2.8634E-01 2.9444E-01 3.3368E-01 3.7259E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 6.35E-12 8.76E-12 3.30E-12 8.17E-13 2.24E-11 2.28E-11 7.88E-12
6.19E-12
res: 9.07E-12 1.27E-10 2.97E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.45E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7684E-01 -6.7414E-01 -6.7127E-01 1.3772E-01 1.6854E-01
1.8864E-01 2.8377E-01 2.9392E-01 3.4539E-01 3.5589E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 6.56E-12 8.86E-12 2.25E-12 1.43E-12 2.06E-11 2.67E-11 2.31E-12
1.22E-11
res: 4.04E-12 7.98E-11 1.26E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.96E-01 3.43E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7699E-01 -6.7343E-01 -6.7147E-01 1.3295E-01 1.6821E-01
1.8983E-01 2.8837E-01 2.9568E-01 3.4283E-01 3.5646E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 6.52E-12 8.78E-12 2.63E-12 1.22E-12 1.41E-11 3.16E-11 3.13E-12
2.08E-11
res: 3.20E-13 1.00E-11 1.57E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7697E-01 -6.7379E-01 -6.7140E-01 1.4293E-01 1.6231E-01
1.8877E-01 2.8693E-01 2.9577E-01 3.4744E-01 3.5047E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 5.81E-12 7.70E-12 8.91E-13 2.81E-13 1.33E-11 2.79E-11 8.79E-13
2.78E-12
res: 2.60E-12 5.13E-12 4.16E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.48E-02 2.01E-01 2.15E-01
2.73E-01
ene: 2.88E-01 2.92E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7555E-01 -6.7213E-01 -6.7055E-01 6.4763E-02 2.0126E-01
2.1459E-01 2.7323E-01 2.8769E-01 2.9165E-01 4.4298E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 5.79E-12 7.04E-12 1.22E-12 6.34E-13 1.26E-11 2.52E-12 1.14E-11
1.65E-12
res: 6.78E-12 1.98E-12 8.38E-11
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.91E-02 2.07E-01 2.17E-01
2.67E-01
ene: 2.83E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7494E-01 -6.7195E-01 -6.7088E-01 5.9064E-02 2.0742E-01
2.1653E-01 2.6719E-01 2.8274E-01 2.9342E-01 4.6506E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 5.69E-12 6.66E-12 9.78E-13 5.24E-13 1.20E-11 1.75E-11 3.07E-12
1.81E-12
res: 2.24E-12 2.23E-12 6.94E-10
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 5.28E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.94E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7437E-01 -6.7193E-01 -6.7096E-01 5.2824E-02 2.1367E-01
2.2304E-01 2.6003E-01 2.7378E-01 2.9437E-01 4.7471E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 5.71E-12 5.99E-12 9.43E-13 8.70E-13 1.13E-11 1.79E-12 6.43E-12
1.16E-12
res: 1.24E-12 8.79E-13 1.72E-10
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 4.66E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7337E-01 -6.7183E-01 -6.7151E-01 4.6587E-02 2.2565E-01
2.3119E-01 2.4696E-01 2.6292E-01 2.9601E-01 5.0304E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 6.59E-12 8.94E-12 2.12E-12 2.12E-12 2.11E-11 3.83E-12 3.83E-12
7.90E-12
res: 7.90E-12 1.46E-11 1.83E-11
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.72E-01 1.15E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7655E-01 -6.7231E-01 -6.7231E-01 1.1466E-01 1.8506E-01
1.8506E-01 2.9233E-01 2.9233E-01 3.3513E-01 3.7638E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 6.58E-12 8.67E-12 3.15E-12 1.84E-12 2.59E-11 5.96E-12 7.13E-12
7.81E-12
res: 5.23E-12 2.54E-11 4.38E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.92E-01
ene: 2.95E-01 3.48E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7646E-01 -6.7340E-01 -6.7202E-01 1.3222E-01 1.7648E-01
1.8345E-01 2.9162E-01 2.9499E-01 3.4754E-01 3.5304E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 6.50E-12 8.31E-12 4.31E-12 1.36E-12 2.74E-11 8.48E-12 1.48E-11
4.23E-13
res: 3.21E-12 4.50E-11 1.81E-11
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.70E-01 1.78E-01
2.91E-01
ene: 2.94E-01 3.40E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7618E-01 -6.7455E-01 -6.7169E-01 1.4991E-01 1.6972E-01
1.7840E-01 2.9072E-01 2.9417E-01 3.3965E-01 3.5959E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 6.33E-12 5.61E-12 7.85E-12 9.28E-13 1.14E-11 3.58E-11 1.05E-11
7.05E-13
res: 4.68E-11 2.55E-11 1.88E-11
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.39E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7567E-01 -6.7567E-01 -6.7142E-01 1.6497E-01 1.6497E-01
1.6989E-01 2.9059E-01 2.9059E-01 3.3885E-01 3.7412E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 7.07E-12 8.34E-12 3.33E-12 2.42E-12 3.28E-11 1.88E-11 4.01E-12
1.35E-11
res: 3.32E-12 1.13E-10 9.90E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7616E-01 -6.7366E-01 -6.7243E-01 1.4674E-01 1.7043E-01
1.8099E-01 2.9338E-01 2.9622E-01 3.3644E-01 3.5857E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 7.06E-12 8.11E-12 4.03E-12 2.03E-12 1.05E-11 4.00E-11 5.21E-12
1.76E-11
res: 1.73E-13 1.59E-10 1.59E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7596E-01 -6.7431E-01 -6.7216E-01 1.5772E-01 1.6389E-01
1.7890E-01 2.9287E-01 2.9605E-01 3.3141E-01 3.6443E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 6.02E-12 9.08E-12 7.14E-13 2.68E-13 1.63E-11 2.71E-11 6.61E-13
8.18E-12
res: 7.11E-12 7.17E-12 1.40E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.78E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7741E-01 -6.7281E-01 -6.7055E-01 1.0089E-01 1.7799E-01
2.0634E-01 2.7759E-01 2.9407E-01 3.1423E-01 3.9235E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 6.02E-12 8.55E-12 1.80E-12 4.39E-13 1.60E-11 1.45E-11 7.52E-12
3.01E-12
res: 3.92E-12 2.19E-11 3.32E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.30E-02 1.88E-01 2.07E-01
2.72E-01
ene: 2.94E-01 3.09E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7652E-01 -6.7292E-01 -6.7099E-01 9.3041E-02 1.8765E-01
2.0657E-01 2.7212E-01 2.9366E-01 3.0905E-01 4.0880E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 5.86E-12 8.45E-12 1.09E-12 4.56E-13 1.51E-11 2.51E-11 1.69E-12
5.36E-12
res: 3.02E-12 6.17E-12 1.83E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.72E-02 1.90E-01 2.13E-01
2.67E-01
ene: 2.94E-01 3.01E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7648E-01 -6.7273E-01 -6.7095E-01 8.7201E-02 1.8961E-01
2.1340E-01 2.6672E-01 2.9445E-01 3.0065E-01 4.1518E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 5.85E-12 7.96E-12 1.81E-12 4.81E-13 1.44E-11 3.21E-12 1.35E-11
8.72E-13
res: 6.27E-12 4.09E-12 6.41E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.24E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7583E-01 -6.7283E-01 -6.7127E-01 8.2445E-02 1.9629E-01
2.1512E-01 2.6137E-01 2.9142E-01 2.9831E-01 4.3245E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 5.70E-12 7.63E-12 1.37E-12 7.59E-13 1.38E-11 1.49E-11 4.67E-12
4.44E-12
res: 4.20E-12 1.55E-12 4.65E-10
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.72E-01 7.68E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7538E-01 -6.7269E-01 -6.7157E-01 7.6762E-02 2.0171E-01
2.2297E-01 2.5299E-01 2.8511E-01 2.9572E-01 4.4477E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 5.65E-12 6.90E-12 1.42E-12 1.15E-12 1.34E-11 1.54E-12 9.28E-12
1.61E-12
res: 1.79E-12 2.21E-12 3.07E-10
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 7.12E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7442E-01 -6.7265E-01 -6.7227E-01 7.1167E-02 2.1232E-01
2.3189E-01 2.4085E-01 2.7365E-01 2.9585E-01 4.7328E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 7.07E-12 7.78E-12 3.60E-12 3.60E-12 4.05E-11 6.61E-12 6.61E-12
1.67E-12
res: 1.67E-12 9.97E-12 1.95E-11
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7537E-01 -6.7358E-01 -6.7358E-01 1.5889E-01 1.7319E-01
1.7319E-01 2.9647E-01 2.9647E-01 3.2039E-01 3.7377E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 7.07E-12 5.05E-12 7.20E-12 2.95E-12 1.02E-11 4.48E-11 6.54E-12
1.10E-13
res: 1.11E-13 3.48E-11 2.14E-11
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7480E-01 -6.7480E-01 -6.7299E-01 1.6740E-01 1.6740E-01
1.7142E-01 2.9638E-01 2.9638E-01 3.1837E-01 3.8439E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 6.08E-12 9.51E-12 3.12E-13 2.65E-13 2.12E-11 1.87E-11 5.66E-13
1.09E-11
res: 9.66E-13 6.39E-13 7.44E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.78E-01
ene: 2.96E-01 3.28E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7810E-01 -6.7306E-01 -6.7055E-01 1.2394E-01 1.6209E-01
2.0336E-01 2.7762E-01 2.9605E-01 3.2777E-01 3.7334E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 6.13E-12 9.14E-12 1.79E-12 5.46E-13 2.14E-11 2.53E-11 3.61E-12
1.07E-11
res: 5.33E-12 4.33E-11 1.27E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7744E-01 -6.7360E-01 -6.7102E-01 1.2706E-01 1.6735E-01
1.9998E-01 2.7524E-01 2.9525E-01 3.3203E-01 3.7012E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 5.94E-12 9.34E-12 7.43E-13 5.04E-13 1.95E-11 2.26E-11 1.18E-12
7.87E-12
res: 3.35E-12 1.10E-11 9.31E-11
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.97E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7777E-01 -6.7323E-01 -6.7093E-01 1.2104E-01 1.6699E-01
2.0773E-01 2.6904E-01 2.9715E-01 3.2351E-01 3.7753E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 6.11E-12 8.78E-12 3.37E-12 5.25E-13 1.83E-11 5.97E-12 1.49E-11
1.74E-12
res: 2.85E-12 1.22E-11 3.50E-11
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.36E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7680E-01 -6.7416E-01 -6.7124E-01 1.2672E-01 1.7534E-01
1.9397E-01 2.7784E-01 2.9134E-01 3.3555E-01 3.7090E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 5.90E-12 8.86E-12 2.43E-12 5.29E-13 1.67E-11 1.48E-11 1.05E-11
2.87E-12
res: 1.39E-11 5.06E-11 2.55E-10
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7693E-01 -6.7379E-01 -6.7135E-01 1.1715E-01 1.7729E-01
2.0539E-01 2.6808E-01 2.9200E-01 3.2287E-01 3.8603E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 5.70E-12 8.91E-12 1.36E-12 8.26E-13 1.47E-11 2.27E-11 2.90E-12
7.68E-12
res: 6.46E-12 1.55E-11 1.53E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.95E-01 3.13E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7706E-01 -6.7339E-01 -6.7153E-01 1.1175E-01 1.7776E-01
2.1561E-01 2.5898E-01 2.9542E-01 3.1266E-01 3.9374E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 5.66E-12 8.52E-12 2.50E-12 7.56E-13 1.69E-11 3.49E-12 1.75E-11
2.58E-12
res: 5.12E-12 8.51E-12 4.28E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.89E-01 3.11E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7640E-01 -6.7377E-01 -6.7182E-01 1.0821E-01 1.8485E-01
2.1486E-01 2.5957E-01 2.8903E-01 3.1055E-01 4.0793E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 5.41E-12 8.27E-12 1.86E-12 1.31E-12 1.58E-11 1.36E-11 7.89E-12
9.65E-12
res: 9.42E-12 8.62E-12 3.68E-10
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.91E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7612E-01 -6.7351E-01 -6.7231E-01 1.0314E-01 1.8842E-01
2.2587E-01 2.4988E-01 2.9080E-01 2.9920E-01 4.2112E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157876 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.038 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.023 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.098 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.896 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.524 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.032 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 7802
Total charge density [el/Bohr^3]
, Maximum= 6.3945E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3971E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00485 0.01036 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01036 1.00959 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99795 0.00000 0.00000 0.00319 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99795 0.00000 0.00000 0.00319
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99795 0.00000 0.00000
0.00319 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00319 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00319 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00319 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04260 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04260 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08127 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04260 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6355E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3971E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 5 -37.005099913807 -1.915E-10 5.656E-07 2.773E-08 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0493020E-01 hartree

Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.30 -0.426 0.186
-0.605E-01 -0.190E-03

****** TOTAL Dij in Ha (atom 1) *****
1.68369 -0.45827 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45827 0.12840 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000
-0.05339 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05339 0.00000 0.00000 0.44402 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000 0.44402
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000
0.44402 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07480 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07480 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07480 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 4.15E-13 1.59E-14 7.17E-15 5.54E-15 6.96E-13 5.67E-14 1.10E-14
4.40E-15
res: 1.95E-14 9.30E-14 3.24E-07
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 5.50E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7071E-01 -6.7041E-01 -6.7041E-01 5.4970E-03 2.3922E-01
2.3922E-01 2.4313E-01 2.8288E-01 2.8288E-01 5.5342E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 4.17E-13 1.46E-13 4.24E-14 6.67E-15 7.05E-13 8.23E-15 6.48E-13
2.94E-14
res: 3.20E-13 4.31E-14 7.05E-11
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.70E-01 1.97E-02 2.31E-01 2.32E-01
2.54E-01
ene: 2.77E-01 2.84E-01 5.35E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7215E-01 -6.7086E-01 -6.7042E-01 1.9715E-02 2.3083E-01
2.3160E-01 2.5445E-01 2.7654E-01 2.8404E-01 5.3481E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 5.04E-13 3.74E-13 4.40E-14 8.41E-15 7.13E-13 1.07E-12 6.54E-15
7.18E-14
res: 4.19E-14 9.71E-14 2.31E-12
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.70E-01 4.64E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7441E-01 -6.7164E-01 -6.7042E-01 4.6370E-02 2.1267E-01
2.1903E-01 2.7496E-01 2.7693E-01 2.8664E-01 4.7553E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 5.72E-13 4.60E-13 4.35E-14 8.80E-15 8.27E-13 1.12E-12 7.31E-15
3.15E-14
res: 1.77E-13 1.24E-13 1.40E-12
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 8.13E-02 1.89E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7663E-01 -6.7243E-01 -6.7042E-01 8.1331E-02 1.8943E-01
2.0871E-01 2.8061E-01 2.9084E-01 3.0170E-01 4.1455E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 5.80E-13 4.87E-13 1.85E-14 7.26E-15 8.95E-13 1.03E-12 7.43E-15
5.64E-14
res: 8.51E-15 1.08E-13 6.34E-13
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.81E-01
ene: 2.95E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7798E-01 -6.7292E-01 -6.7042E-01 1.1503E-01 1.6766E-01
2.0288E-01 2.8136E-01 2.9463E-01 3.2420E-01 3.7845E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 4.06E-13 4.04E-14 2.61E-14 9.02E-15 7.01E-13 1.18E-14 1.39E-13
9.73E-15
res: 5.14E-13 1.59E-14 1.35E-09
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.71E-01 1.27E-02 2.36E-01 2.37E-01
2.47E-01
ene: 2.75E-01 2.86E-01 5.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7133E-01 -6.7067E-01 -6.7052E-01 1.2682E-02 2.3609E-01
2.3673E-01 2.4745E-01 2.7481E-01 2.8625E-01 5.4543E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 3.73E-13 9.93E-14 1.07E-13 4.03E-14 7.09E-13 4.80E-13 1.89E-13
5.09E-14
res: 1.08E-13 2.67E-13 1.21E-12
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.66E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7288E-01 -6.7069E-01 -6.7069E-01 2.6625E-02 2.2594E-01
2.2594E-01 2.6183E-01 2.8072E-01 2.8072E-01 5.3185E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 4.69E-13 2.99E-13 3.72E-14 7.53E-14 7.28E-13 6.26E-14 4.67E-13
1.41E-13
res: 5.12E-14 1.32E-13 3.82E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.71E-01 4.00E-02 2.18E-01 2.20E-01
2.72E-01
ene: 2.75E-01 2.87E-01 5.05E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7390E-01 -6.7122E-01 -6.7068E-01 4.0022E-02 2.1761E-01
2.2023E-01 2.7168E-01 2.7453E-01 2.8743E-01 5.0463E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 5.05E-13 3.74E-13 8.56E-14 2.38E-14 7.41E-13 7.97E-13 3.85E-14
8.15E-14
res: 1.62E-13 1.10E-13 7.72E-12
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 5.29E-02 2.09E-01 2.13E-01
2.80E-01
ene: 2.83E-01 2.87E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7484E-01 -6.7150E-01 -6.7072E-01 5.2863E-02 2.0882E-01
2.1328E-01 2.7961E-01 2.8337E-01 2.8661E-01 4.7520E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 5.60E-13 4.40E-13 7.25E-14 2.58E-14 7.53E-13 6.60E-13 1.56E-13
3.01E-14
res: 7.93E-14 2.35E-13 3.55E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.10E-02 1.98E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.39E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7578E-01 -6.7212E-01 -6.7079E-01 7.0989E-02 1.9834E-01
2.0874E-01 2.7688E-01 2.9166E-01 2.9574E-01 4.3946E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 5.93E-13 4.68E-13 6.57E-14 2.92E-14 7.69E-13 8.26E-13 4.54E-14
1.93E-14
res: 1.36E-13 2.55E-13 1.58E-12
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.71E-01 8.75E-02 1.88E-01 2.03E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7660E-01 -6.7247E-01 -6.7076E-01 8.7497E-02 1.8804E-01
2.0330E-01 2.8290E-01 2.9160E-01 3.0910E-01 4.1016E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 6.13E-13 4.79E-13 7.37E-14 2.78E-14 7.59E-13 8.64E-13 8.12E-14
5.84E-14
res: 5.83E-14 3.29E-13 1.49E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.78E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7719E-01 -6.7299E-01 -6.7083E-01 1.0695E-01 1.7752E-01
2.0068E-01 2.8092E-01 2.9412E-01 3.2145E-01 3.8609E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 6.03E-13 4.82E-13 5.60E-14 3.15E-14 7.91E-13 9.80E-13 4.77E-14
5.58E-14
res: 6.83E-15 1.71E-13 6.46E-13
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7763E-01 -6.7312E-01 -6.7078E-01 1.2142E-01 1.6759E-01
1.9791E-01 2.8389E-01 2.9505E-01 3.3074E-01 3.7121E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 6.30E-13 4.81E-13 6.21E-14 3.01E-14 6.50E-13 1.07E-12 6.08E-14
8.11E-14
res: 2.28E-14 1.57E-13 1.12E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.81E-01
ene: 2.96E-01 3.35E-01 3.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7772E-01 -6.7334E-01 -6.7084E-01 1.3067E-01 1.6198E-01
1.9774E-01 2.8117E-01 2.9579E-01 3.3475E-01 3.6563E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 4.65E-13 2.92E-13 4.51E-14 1.30E-14 7.15E-13 8.08E-13 5.69E-14
5.32E-14
res: 1.01E-13 8.75E-14 1.59E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 3.34E-02 2.24E-01 2.26E-01
2.63E-01
ene: 2.70E-01 2.89E-01 5.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7323E-01 -6.7130E-01 -6.7056E-01 3.3372E-02 2.2363E-01
2.2593E-01 2.6337E-01 2.6959E-01 2.8887E-01 5.0839E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 3.74E-13 8.12E-14 6.60E-14 2.05E-14 7.16E-13 4.27E-13 2.59E-14
1.44E-14
res: 8.61E-13 2.54E-14 2.23E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 2.67E-02 2.32E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.92E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7228E-01 -6.7115E-01 -6.7091E-01 2.6651E-02 2.3246E-01
2.3299E-01 2.5404E-01 2.6105E-01 2.9157E-01 5.3565E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 6.15E-13 5.13E-13 5.12E-14 5.12E-14 7.98E-13 8.87E-14 8.87E-14
4.10E-14
res: 4.10E-14 3.63E-13 1.31E-11
ene: -1.35E+00 -6.76E-01 -6.71E-01 -6.71E-01 6.53E-02 2.04E-01 2.04E-01
2.86E-01
ene: 2.86E-01 2.95E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7551E-01 -6.7131E-01 -6.7131E-01 6.5348E-02 2.0403E-01
2.0403E-01 2.8551E-01 2.8551E-01 2.9522E-01 4.6641E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 6.04E-13 4.83E-13 8.71E-14 4.68E-14 8.15E-13 1.62E-13 2.83E-13
1.98E-14
res: 4.65E-14 3.62E-13 5.12E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.28E-02 1.94E-01 2.00E-01
2.83E-01
ene: 2.92E-01 3.08E-01 4.26E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7617E-01 -6.7213E-01 -6.7118E-01 8.2834E-02 1.9373E-01
2.0032E-01 2.8295E-01 2.9153E-01 3.0811E-01 4.2647E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 6.07E-13 4.77E-13 1.30E-13 3.08E-14 9.47E-13 2.45E-13 4.14E-13
3.35E-14
res: 4.20E-14 3.75E-13 1.81E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.21E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7664E-01 -6.7312E-01 -6.7114E-01 1.0389E-01 1.8392E-01
1.9765E-01 2.7984E-01 2.9372E-01 3.2127E-01 3.9355E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 6.28E-13 4.90E-13 9.66E-14 6.45E-14 8.68E-13 4.66E-13 1.09E-13
1.29E-14
res: 4.15E-14 3.97E-13 2.66E-12
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.71E-01 9.91E-02 1.86E-01 1.95E-01
2.87E-01
ene: 2.92E-01 3.21E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7657E-01 -6.7247E-01 -6.7141E-01 9.9094E-02 1.8631E-01
1.9459E-01 2.8733E-01 2.9232E-01 3.2140E-01 3.9876E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 6.34E-13 4.78E-13 1.29E-13 5.60E-14 9.62E-13 6.87E-13 2.04E-13
3.70E-14
res: 2.70E-14 5.23E-13 2.01E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.18E-01 1.77E-01 1.92E-01
2.86E-01
ene: 2.94E-01 3.34E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7684E-01 -6.7324E-01 -6.7135E-01 1.1806E-01 1.7719E-01
1.9184E-01 2.8633E-01 2.9444E-01 3.3368E-01 3.7259E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 6.28E-13 4.68E-13 1.74E-13 4.18E-14 9.34E-13 8.75E-13 3.33E-13
1.15E-13
res: 1.45E-13 6.04E-13 3.20E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.45E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7685E-01 -6.7415E-01 -6.7127E-01 1.3772E-01 1.6854E-01
1.8864E-01 2.8376E-01 2.9392E-01 3.4539E-01 3.5589E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 6.51E-13 4.68E-13 1.20E-13 7.26E-14 8.74E-13 9.64E-13 1.19E-13
5.20E-14
res: 5.15E-15 4.71E-13 6.68E-13
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.33E-01 1.68E-01 1.90E-01
2.88E-01
ene: 2.96E-01 3.43E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7699E-01 -6.7343E-01 -6.7147E-01 1.3295E-01 1.6821E-01
1.8983E-01 2.8837E-01 2.9568E-01 3.4283E-01 3.5645E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 6.49E-13 4.66E-13 1.40E-13 6.22E-14 5.10E-13 1.38E-12 1.47E-13
7.63E-14
res: 1.09E-14 3.64E-13 8.26E-13
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.43E-01 1.62E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.47E-01 3.50E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7697E-01 -6.7380E-01 -6.7140E-01 1.4293E-01 1.6231E-01
1.8877E-01 2.8693E-01 2.9577E-01 3.4744E-01 3.5047E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 5.43E-13 4.26E-13 4.87E-14 1.26E-14 7.14E-13 1.02E-12 2.47E-14
4.71E-14
res: 9.55E-14 9.32E-14 2.14E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 6.48E-02 2.01E-01 2.15E-01
2.73E-01
ene: 2.88E-01 2.92E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7555E-01 -6.7213E-01 -6.7055E-01 6.4762E-02 2.0126E-01
2.1459E-01 2.7323E-01 2.8769E-01 2.9164E-01 4.4298E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 5.32E-13 3.99E-13 6.41E-14 3.20E-14 7.32E-13 1.08E-13 4.08E-13
2.69E-14
res: 1.86E-13 4.14E-14 2.24E-12
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.91E-02 2.07E-01 2.17E-01
2.67E-01
ene: 2.83E-01 2.93E-01 4.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7494E-01 -6.7195E-01 -6.7088E-01 5.9064E-02 2.0742E-01
2.1653E-01 2.6718E-01 2.8274E-01 2.9342E-01 4.6506E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 5.17E-13 3.79E-13 5.27E-14 2.52E-14 7.14E-13 6.96E-13 1.07E-13
4.29E-14
res: 7.29E-14 3.94E-14 1.59E-11
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 5.28E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.94E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7437E-01 -6.7193E-01 -6.7096E-01 5.2824E-02 2.1367E-01
2.2304E-01 2.6003E-01 2.7378E-01 2.9436E-01 4.7471E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 5.09E-13 3.48E-13 4.99E-14 4.44E-14 7.30E-13 6.43E-14 2.36E-13
3.15E-14
res: 3.31E-14 2.81E-14 1.91E-12
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 4.66E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.03E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7337E-01 -6.7184E-01 -6.7151E-01 4.6587E-02 2.2565E-01
2.3119E-01 2.4696E-01 2.6292E-01 2.9601E-01 5.0304E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 6.33E-13 4.87E-13 1.10E-13 1.10E-13 1.15E-12 2.08E-13 2.08E-13
8.18E-15
res: 8.18E-15 4.84E-13 8.95E-13
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.72E-01 1.15E-01 1.85E-01 1.85E-01
2.92E-01
ene: 2.92E-01 3.35E-01 3.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7656E-01 -6.7232E-01 -6.7232E-01 1.1466E-01 1.8506E-01
1.8506E-01 2.9233E-01 2.9233E-01 3.3513E-01 3.7638E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 6.36E-13 4.68E-13 1.65E-13 9.52E-14 1.21E-12 3.29E-13 3.37E-13
2.05E-14
res: 1.79E-14 6.27E-13 8.56E-13
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.32E-01 1.76E-01 1.83E-01
2.92E-01
ene: 2.95E-01 3.48E-01 3.53E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7647E-01 -6.7340E-01 -6.7203E-01 1.3222E-01 1.7648E-01
1.8345E-01 2.9161E-01 2.9498E-01 3.4754E-01 3.5304E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 6.33E-13 4.48E-13 2.26E-13 7.10E-14 1.17E-12 4.42E-13 5.53E-13
2.58E-14
res: 4.78E-14 7.14E-13 8.50E-13
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.72E-01 1.50E-01 1.70E-01 1.78E-01
2.91E-01
ene: 2.94E-01 3.40E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7619E-01 -6.7456E-01 -6.7169E-01 1.4991E-01 1.6972E-01
1.7840E-01 2.9072E-01 2.9417E-01 3.3965E-01 3.5959E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 6.21E-13 2.96E-13 4.30E-13 4.93E-14 5.68E-13 2.23E-12 3.67E-13
3.66E-14
res: 9.74E-14 6.59E-13 7.18E-13
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.39E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7567E-01 -6.7567E-01 -6.7142E-01 1.6497E-01 1.6497E-01
1.6989E-01 2.9059E-01 2.9059E-01 3.3885E-01 3.7412E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 6.43E-13 4.48E-13 1.75E-13 1.25E-13 1.20E-12 9.03E-13 2.35E-13
3.20E-14
res: 7.26E-15 7.53E-13 8.19E-13
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.47E-01 1.70E-01 1.81E-01
2.93E-01
ene: 2.96E-01 3.36E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7616E-01 -6.7367E-01 -6.7243E-01 1.4674E-01 1.7043E-01
1.8099E-01 2.9338E-01 2.9622E-01 3.3644E-01 3.5856E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 6.44E-13 4.35E-13 2.12E-13 1.06E-13 4.74E-13 1.64E-12 2.82E-13
8.05E-14
res: 5.30E-15 1.65E-12 5.96E-13
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.31E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7597E-01 -6.7431E-01 -6.7217E-01 1.5772E-01 1.6389E-01
1.7890E-01 2.9287E-01 2.9605E-01 3.3141E-01 3.6443E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 5.91E-13 4.79E-13 3.91E-14 1.20E-14 7.47E-13 1.05E-12 1.64E-14
8.23E-14
res: 6.16E-14 1.76E-13 1.32E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.01E-01 1.78E-01 2.06E-01
2.78E-01
ene: 2.94E-01 3.14E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7741E-01 -6.7281E-01 -6.7055E-01 1.0089E-01 1.7799E-01
2.0634E-01 2.7759E-01 2.9407E-01 3.1423E-01 3.9234E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 5.83E-13 4.65E-13 9.58E-14 2.10E-14 7.80E-13 6.77E-13 2.70E-13
5.09E-14
res: 5.83E-14 2.76E-13 5.51E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 9.30E-02 1.88E-01 2.07E-01
2.72E-01
ene: 2.94E-01 3.09E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7652E-01 -6.7292E-01 -6.7100E-01 9.3041E-02 1.8765E-01
2.0657E-01 2.7212E-01 2.9366E-01 3.0905E-01 4.0880E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 5.65E-13 4.57E-13 6.03E-14 2.21E-14 8.34E-13 9.11E-13 5.68E-14
1.14E-13
res: 4.45E-14 1.43E-13 1.82E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.72E-02 1.90E-01 2.13E-01
2.67E-01
ene: 2.94E-01 3.01E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7648E-01 -6.7273E-01 -6.7095E-01 8.7201E-02 1.8961E-01
2.1340E-01 2.6671E-01 2.9445E-01 3.0064E-01 4.1518E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 5.56E-13 4.40E-13 9.71E-14 2.35E-14 8.67E-13 1.48E-13 5.03E-13
2.96E-14
res: 1.38E-13 1.22E-13 1.41E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.24E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.98E-01 4.32E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7583E-01 -6.7283E-01 -6.7128E-01 8.2445E-02 1.9629E-01
2.1512E-01 2.6137E-01 2.9142E-01 2.9831E-01 4.3245E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 5.39E-13 4.23E-13 7.48E-14 3.86E-14 7.37E-13 6.48E-13 1.66E-13
1.38E-13
res: 9.50E-14 5.26E-14 4.72E-12
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.72E-01 7.68E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7538E-01 -6.7269E-01 -6.7157E-01 7.6762E-02 2.0171E-01
2.2297E-01 2.5299E-01 2.8511E-01 2.9572E-01 4.4477E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 5.25E-13 3.87E-13 7.76E-14 6.13E-14 7.59E-13 5.31E-14 3.30E-13
6.40E-14
res: 3.74E-14 6.66E-14 3.09E-12
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 7.12E-02 2.12E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7442E-01 -6.7266E-01 -6.7227E-01 7.1167E-02 2.1232E-01
2.3189E-01 2.4085E-01 2.7365E-01 2.9584E-01 4.7328E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 6.48E-13 4.23E-13 1.87E-13 1.87E-13 1.67E-12 3.80E-13 3.80E-13
4.26E-14
res: 4.26E-14 7.40E-13 7.34E-13
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.74E-01 1.59E-01 1.73E-01 1.73E-01
2.96E-01
ene: 2.96E-01 3.20E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7537E-01 -6.7358E-01 -6.7358E-01 1.5889E-01 1.7319E-01
1.7319E-01 2.9647E-01 2.9647E-01 3.2039E-01 3.7376E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 6.52E-13 2.65E-13 3.94E-13 1.54E-13 5.01E-13 1.89E-12 3.48E-13
1.67E-14
res: 1.68E-14 6.79E-13 8.31E-13
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.67E-01 1.67E-01 1.71E-01
2.96E-01
ene: 2.96E-01 3.18E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7480E-01 -6.7480E-01 -6.7299E-01 1.6740E-01 1.6740E-01
1.7142E-01 2.9637E-01 2.9637E-01 3.1837E-01 3.8439E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 5.80E-13 4.90E-13 1.47E-14 1.19E-14 8.15E-13 8.92E-13 1.35E-14
8.14E-14
res: 3.82E-14 2.85E-14 1.13E-12
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.24E-01 1.62E-01 2.03E-01
2.78E-01
ene: 2.96E-01 3.28E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7811E-01 -6.7306E-01 -6.7055E-01 1.2394E-01 1.6209E-01
2.0336E-01 2.7762E-01 2.9604E-01 3.2777E-01 3.7334E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 6.12E-13 4.83E-13 9.49E-14 2.71E-14 7.72E-13 9.92E-13 1.26E-13
1.15E-13
res: 1.09E-13 2.08E-13 3.69E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.67E-01 2.00E-01
2.75E-01
ene: 2.95E-01 3.32E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7744E-01 -6.7360E-01 -6.7103E-01 1.2706E-01 1.6735E-01
1.9998E-01 2.7523E-01 2.9525E-01 3.3203E-01 3.7012E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 5.91E-13 4.90E-13 3.89E-14 2.50E-14 8.50E-13 1.03E-12 3.84E-14
1.29E-13
res: 1.17E-13 1.51E-13 8.12E-13
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.97E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7778E-01 -6.7323E-01 -6.7093E-01 1.2104E-01 1.6699E-01
2.0773E-01 2.6904E-01 2.9715E-01 3.2351E-01 3.7753E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 5.99E-13 4.74E-13 1.79E-13 2.74E-14 9.86E-13 3.19E-13 5.79E-13
8.12E-14
res: 8.87E-14 3.77E-13 1.09E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.75E-01 1.94E-01
2.78E-01
ene: 2.91E-01 3.36E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7680E-01 -6.7416E-01 -6.7124E-01 1.2672E-01 1.7534E-01
1.9397E-01 2.7784E-01 2.9134E-01 3.3555E-01 3.7090E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 5.80E-13 4.78E-13 1.31E-13 2.81E-14 9.44E-13 7.04E-13 3.86E-13
8.46E-14
res: 1.21E-13 2.65E-13 6.66E-12
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.17E-01 1.77E-01 2.05E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7693E-01 -6.7379E-01 -6.7135E-01 1.1715E-01 1.7729E-01
2.0539E-01 2.6808E-01 2.9200E-01 3.2287E-01 3.8603E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 5.62E-13 4.79E-13 7.51E-14 4.34E-14 7.87E-13 8.58E-13 1.01E-13
2.08E-13
res: 1.38E-13 2.11E-13 1.52E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.72E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.95E-01 3.13E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7706E-01 -6.7339E-01 -6.7153E-01 1.1175E-01 1.7775E-01
2.1561E-01 2.5898E-01 2.9541E-01 3.1266E-01 3.9374E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 5.51E-13 4.68E-13 1.36E-13 4.19E-14 8.16E-13 1.71E-13 6.33E-13
5.17E-14
res: 1.45E-13 2.06E-13 1.30E-12
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.08E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.89E-01 3.11E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7641E-01 -6.7378E-01 -6.7182E-01 1.0821E-01 1.8485E-01
2.1486E-01 2.5957E-01 2.8903E-01 3.1055E-01 4.0793E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 5.29E-13 4.56E-13 1.03E-13 7.29E-14 7.68E-13 6.23E-13 2.70E-13
3.03E-13
res: 1.54E-13 1.61E-13 7.20E-12
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.03E-01 1.88E-01 2.26E-01
2.50E-01
ene: 2.91E-01 2.99E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7612E-01 -6.7351E-01 -6.7231E-01 1.0314E-01 1.8842E-01
2.2587E-01 2.4988E-01 2.9080E-01 2.9920E-01 4.2112E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.157876 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.038 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.023 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.098 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.017 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.896 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.524 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.032 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 8176
Total charge density [el/Bohr^3]
, Maximum= 6.3945E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3971E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00485 0.01035 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01035 1.00957 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99795 0.00000 0.00000 0.00319 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99795 0.00000 0.00000 0.00319
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99795 0.00000 0.00000
0.00319 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00319 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00319 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00319 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04260 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04260 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08128 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04260 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6355E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3971E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 6 -37.005099913817 -9.820E-12 3.364E-07 6.584E-10 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0493034E-01 hartree

At SCF step 6, etot is converged :
for the second time, diff in etot= 9.820E-12 < toldfe= 1.000E-09
forstrnps : usepaw= 1
strhar : before mpi_comm, harstr= 7.836729803135491E-002
7.836729803135495E-002 7.836729803135492E-002 -1.296976848835785E-016
6.593304461427474E-018 -1.671704224701087E-017
strhar : after mpi_comm, harstr= 7.836729803135491E-002
7.836729803135495E-002 7.836729803135492E-002 -1.296976848835785E-016
6.593304461427474E-018 -1.671704224701087E-017
strhar : ehart,ucvol= 9.60363642357107 256.660792957220

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.41253143E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.41253143E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.41253143E-06 sigma(2 1)= 0.00000000E+00

ioarr: writing density data
ioarr: file name is expl.out_TIM2_DEN
ioarr: data written to disk file expl.out_TIM2_DEN

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.689371025060924
Compensation charge over fine fft grid = 0.689372879389121

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.68369 -0.45827 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45827 0.12840 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000 -0.05339
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02323 0.00000 0.00000
-0.05339 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05339 0.00000 0.00000 0.44402 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000 0.44402
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05339 0.00000 0.00000
0.44402 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07480 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07480 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07475 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07480 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
2.00485 0.01035 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01035 1.00957 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99795 0.00000 0.00000 0.00319 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99795 0.00000 0.00000 0.00319
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99795 0.00000 0.00000
0.00319 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00319 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00319 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00319 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04260 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04260 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08128 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04260 ...
... only 12 components have been written...

Unit cell characteristics :
acell= 8.0068773460E+00 8.0068773460E+00 8.0068773460E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5666079296E+02 Bohr^3
lengths= 6.9341591867E+00 6.9341591867E+00 6.9341591867E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

fconv : at Broyd/MD step 2, gradients have not converged yet.
max grad (force/stress) = 1.4125E-04 > tolmxf= 5.0000E-05 ha/bohr (free
atoms)

BROYDEN STEP NUMBER 3
------------------------------------------------------
line minimization, algorithm 4
lambda etotal dedv d2edv2
old point : 0.0000E+00 -3.7005099482E+01 -5.1093E-07 1.5702E-07
new point : 1.0000E+00 -3.7005099914E+01 -3.5244E-07 1.5995E-07
predicted point : 3.1602E+00 -3.7005100297E+01 -1.1814E-16 1.6637E-07

Unit cell characteristics (before scfcv) :
acell= 8.0012701794E+00 8.0012701794E+00 8.0012701794E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5612195658E+02 Bohr^3

xred=
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 60.000 => boxcut(ratio)= 2.23493

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= 74.923515 Hartrees makes boxcut=2

ewald : nr and ng are 1 and 25

****** TOTAL Dij in Ha (atom 1) *****
1.68423 -0.45843 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45843 0.12845 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02371 0.00000 0.00000 -0.05276 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02371 0.00000 0.00000 -0.05276
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02371 0.00000 0.00000
-0.05276 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05276 0.00000 0.00000 0.44331 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05276 0.00000 0.00000 0.44331
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05276 0.00000 0.00000
0.44331 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07523 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07523 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07518 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07523 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 9.34E-09 9.89E-09 1.95E-08 1.95E-08 5.71E-08 9.18E-08 2.67E-08
1.74E-08
res: 5.52E-08 1.60E-07 5.36E-07
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 6.30E-03 2.39E-01 2.39E-01
2.42E-01
ene: 2.82E-01 2.82E-01 5.55E-01
res: 1.26E-08 7.77E-10 2.83E-10 1.01E-10 2.29E-08 9.66E-11 1.06E-10
3.06E-10
res: 7.49E-11 8.67E-11 3.99E-09
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.72E-01 6.30E-03 2.39E-01 2.39E-01
2.42E-01
ene: 2.82E-01 2.82E-01 5.55E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3492E+00 -6.7272E-01 -6.7243E-01 -6.7243E-01 6.3022E-03 2.3852E-01
2.3852E-01 2.4241E-01 2.8206E-01 2.8206E-01 5.5496E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.25E-08 8.82E-08 5.14E-07 2.13E-07 1.37E-07 1.40E-07 1.01E-06
2.84E-07
res: 7.50E-07 3.28E-07 2.17E-06
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 2.05E-02 2.30E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.83E-01 5.36E-01
res: 1.28E-08 1.14E-08 4.31E-09 4.94E-10 3.65E-08 1.45E-10 2.58E-09
1.48E-09
res: 1.79E-10 1.32E-10 1.94E-08
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 2.05E-02 2.30E-01 2.31E-01
2.54E-01
ene: 2.76E-01 2.83E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3490E+00 -6.7416E-01 -6.7287E-01 -6.7243E-01 2.0533E-02 2.3022E-01
2.3106E-01 2.5371E-01 2.7577E-01 2.8321E-01 5.3578E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.72E-08 1.99E-06 2.06E-06 3.04E-06 8.71E-06 7.47E-06 6.90E-07
4.17E-06
res: 2.30E-07 1.58E-05 1.13E-05
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 4.72E-02 2.12E-01 2.19E-01
2.74E-01
ene: 2.76E-01 2.86E-01 4.76E-01
res: 1.61E-08 3.51E-08 1.08E-08 3.43E-09 1.09E-06 1.33E-08 4.33E-10
2.58E-09
res: 7.71E-10 4.53E-10 8.66E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 4.72E-02 2.12E-01 2.19E-01
2.74E-01
ene: 2.76E-01 2.86E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3487E+00 -6.7641E-01 -6.7366E-01 -6.7243E-01 4.7202E-02 2.1247E-01
2.1852E-01 2.7415E-01 2.7612E-01 2.8579E-01 4.7603E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 3.69E-08 3.56E-07 4.17E-07 5.25E-07 6.67E-07 2.93E-06 5.51E-07
3.18E-07
res: 3.12E-06 1.20E-06 4.73E-06
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 8.21E-02 1.90E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.15E-01
res: 1.86E-08 3.44E-08 4.07E-09 8.24E-10 2.97E-08 2.06E-08 4.11E-10
1.37E-09
res: 7.95E-10 3.21E-09 2.71E-08
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.72E-01 8.21E-02 1.90E-01 2.08E-01
2.80E-01
ene: 2.90E-01 3.01E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3484E+00 -6.7863E-01 -6.7444E-01 -6.7243E-01 8.2133E-02 1.8966E-01
2.0827E-01 2.7977E-01 2.8992E-01 3.0076E-01 4.1462E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 4.13E-08 1.68E-07 2.26E-07 3.32E-07 1.18E-06 1.08E-06 3.28E-07
4.81E-07
res: 4.40E-07 7.10E-07 3.82E-06
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.72E-01 1.16E-01 1.68E-01 2.02E-01
2.81E-01
ene: 2.94E-01 3.23E-01 3.78E-01
res: 1.99E-08 3.44E-08 2.04E-09 5.26E-10 1.70E-08 4.60E-08 3.44E-10
2.02E-09
res: 1.43E-09 1.43E-09 1.68E-08
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.72E-01 1.16E-01 1.68E-01 2.02E-01
2.81E-01
ene: 2.94E-01 3.23E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7998E-01 -6.7493E-01 -6.7243E-01 1.1560E-01 1.6847E-01
2.0248E-01 2.8055E-01 2.9363E-01 3.2305E-01 3.7809E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 9.48E-09 1.07E-07 2.86E-07 3.99E-07 1.38E-07 1.20E-07 3.03E-07
7.61E-08
res: 1.07E-06 1.44E-07 1.67E-06
ene: -1.35E+00 -6.73E-01 -6.73E-01 -6.73E-01 1.35E-02 2.35E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.85E-01 5.47E-01
res: 1.23E-08 2.46E-09 2.38E-09 7.61E-10 3.68E-08 3.53E-10 8.36E-10
6.58E-10
res: 3.50E-10 1.30E-10 2.64E-08
ene: -1.35E+00 -6.73E-01 -6.73E-01 -6.73E-01 1.35E-02 2.35E-01 2.36E-01
2.47E-01
ene: 2.74E-01 2.85E-01 5.47E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3491E+00 -6.7334E-01 -6.7268E-01 -6.7253E-01 1.3494E-02 2.3543E-01
2.3609E-01 2.4672E-01 2.7409E-01 2.8539E-01 5.4669E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 9.75E-09 3.68E-08 8.57E-09 8.34E-09 1.50E-07 7.77E-07 2.36E-07
9.00E-08
res: 1.51E-07 3.83E-07 2.05E-06
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 2.74E-02 2.25E-01 2.25E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.33E-01
res: 1.16E-08 6.29E-09 1.10E-08 1.17E-09 3.53E-08 1.34E-09 1.80E-09
2.61E-09
res: 1.89E-10 4.07E-10 1.69E-08
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 2.74E-02 2.25E-01 2.25E-01
2.61E-01
ene: 2.80E-01 2.80E-01 5.33E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3489E+00 -6.7489E-01 -6.7270E-01 -6.7270E-01 2.7448E-02 2.2543E-01
2.2543E-01 2.6108E-01 2.7991E-01 2.7991E-01 5.3282E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 2.29E-08 9.05E-07 9.50E-07 1.49E-06 6.92E-06 1.04E-06 1.13E-06
4.10E-06
res: 1.89E-06 2.19E-06 1.06E-05
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.73E-01 4.09E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.06E-01
res: 1.49E-08 2.68E-08 5.41E-09 1.01E-08 7.28E-07 3.07E-09 1.87E-09
3.68E-09
res: 5.36E-10 3.27E-10 4.08E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.73E-01 4.09E-02 2.17E-01 2.20E-01
2.71E-01
ene: 2.74E-01 2.87E-01 5.06E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3488E+00 -6.7590E-01 -6.7323E-01 -6.7269E-01 4.0854E-02 2.1726E-01
2.1977E-01 2.7091E-01 2.7377E-01 2.8654E-01 5.0556E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.87E-08 6.12E-06 9.14E-06 9.18E-06 3.28E-05 1.29E-05 1.14E-05
1.50E-06
res: 1.11E-05 4.52E-05 4.18E-05
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 5.37E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.76E-01
res: 1.62E-08 5.57E-08 4.34E-08 1.60E-08 4.95E-06 8.63E-09 1.89E-09
3.81E-10
res: 4.70E-09 1.36E-08 5.73E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 5.37E-02 2.09E-01 2.13E-01
2.79E-01
ene: 2.83E-01 2.86E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3487E+00 -6.7685E-01 -6.7351E-01 -6.7274E-01 5.3700E-02 2.0859E-01
2.1288E-01 2.7877E-01 2.8259E-01 2.8573E-01 4.7579E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 3.58E-08 2.14E-07 3.21E-07 3.27E-07 5.91E-07 1.47E-06 5.56E-07
7.17E-07
res: 9.77E-07 1.61E-06 1.16E-05
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 7.18E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.40E-01
res: 1.83E-08 3.36E-08 5.75E-09 2.01E-09 5.33E-08 1.05E-08 2.88E-09
1.87E-09
res: 1.02E-09 6.03E-09 6.96E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 7.18E-02 1.98E-01 2.08E-01
2.76E-01
ene: 2.91E-01 2.95E-01 4.40E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3485E+00 -6.7778E-01 -6.7413E-01 -6.7280E-01 7.1822E-02 1.9828E-01
2.0840E-01 2.7607E-01 2.9072E-01 2.9493E-01 4.3995E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 3.95E-08 3.73E-07 6.86E-07 5.25E-07 1.56E-06 2.73E-06 7.92E-07
1.13E-06
res: 1.68E-06 2.46E-06 2.96E-05
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.73E-01 8.83E-02 1.88E-01 2.03E-01
2.82E-01
ene: 2.91E-01 3.08E-01 4.10E-01
res: 1.94E-08 3.66E-08 6.21E-09 2.97E-09 3.38E-08 1.96E-08 2.34E-09
2.30E-09
res: 1.52E-09 6.27E-09 2.65E-08
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.73E-01 8.83E-02 1.88E-01 2.03E-01
2.82E-01
ene: 2.91E-01 3.08E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3484E+00 -6.7860E-01 -6.7448E-01 -6.7277E-01 8.8305E-02 1.8820E-01
2.0296E-01 2.8203E-01 2.9066E-01 3.0824E-01 4.1038E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 4.27E-08 3.10E-06 6.51E-06 8.19E-06 7.91E-07 8.52E-05 1.93E-05
2.56E-05
res: 1.65E-05 2.87E-05 3.07E-04
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.08E-01 1.78E-01 2.00E-01
2.80E-01
ene: 2.93E-01 3.21E-01 3.86E-01
res: 2.02E-08 5.84E-08 2.57E-08 1.39E-08 3.00E-08 3.60E-08 4.83E-09
6.60E-08
res: 6.88E-09 3.07E-08 2.49E-07
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.08E-01 1.78E-01 2.00E-01
2.80E-01
ene: 2.93E-01 3.21E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3483E+00 -6.7919E-01 -6.7500E-01 -6.7284E-01 1.0768E-01 1.7791E-01
2.0039E-01 2.8010E-01 2.9316E-01 3.2052E-01 3.8613E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 4.34E-08 1.92E-07 2.19E-07 3.25E-07 1.76E-06 3.36E-06 2.32E-07
7.16E-07
res: 1.62E-07 1.67E-06 1.59E-05
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.73E-01 1.22E-01 1.68E-01 1.98E-01
2.83E-01
ene: 2.94E-01 3.30E-01 3.71E-01
res: 2.08E-08 3.51E-08 4.48E-09 2.41E-09 2.26E-08 4.33E-08 2.52E-09
3.98E-09
res: 1.59E-09 5.10E-09 1.58E-08
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.73E-01 1.22E-01 1.68E-01 1.98E-01
2.83E-01
ene: 2.94E-01 3.30E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7963E-01 -6.7513E-01 -6.7279E-01 1.2200E-01 1.6830E-01
1.9762E-01 2.8305E-01 2.9405E-01 3.2970E-01 3.7105E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 4.37E-08 1.18E-06 1.98E-06 2.67E-06 3.65E-06 1.47E-05 5.58E-06
8.27E-06
res: 4.58E-07 3.68E-07 6.41E-05
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.73E-01 1.31E-01 1.63E-01 1.97E-01
2.80E-01
ene: 2.95E-01 3.34E-01 3.65E-01
res: 2.08E-08 4.76E-08 1.35E-08 7.12E-09 1.84E-08 2.03E-07 3.24E-09
2.63E-08
res: 8.06E-10 3.67E-09 1.89E-07
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.73E-01 1.31E-01 1.63E-01 1.97E-01
2.80E-01
ene: 2.95E-01 3.34E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7971E-01 -6.7535E-01 -6.7285E-01 1.3109E-01 1.6288E-01
1.9746E-01 2.8039E-01 2.9481E-01 3.3368E-01 3.6542E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 2.09E-08 7.11E-07 7.87E-07 6.82E-07 4.13E-06 1.86E-06 5.42E-07
1.45E-06
res: 1.52E-06 2.31E-06 1.14E-05
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 3.42E-02 2.23E-01 2.25E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.09E-01
res: 1.46E-08 2.67E-08 5.22E-09 1.62E-09 5.18E-07 4.21E-09 8.01E-10
2.11E-09
res: 2.93E-10 4.72E-10 1.09E-06
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 3.42E-02 2.23E-01 2.25E-01
2.63E-01
ene: 2.69E-01 2.88E-01 5.09E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3488E+00 -6.7523E-01 -6.7331E-01 -6.7257E-01 3.4200E-02 2.2325E-01
2.2538E-01 2.6260E-01 2.6888E-01 2.8798E-01 5.0916E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 9.86E-09 1.05E-07 3.30E-08 8.77E-08 3.07E-07 6.41E-07 7.44E-08
1.09E-07
res: 1.15E-06 1.72E-07 3.73E-06
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.73E-01 2.75E-02 2.32E-01 2.32E-01
2.53E-01
ene: 2.60E-01 2.91E-01 5.37E-01
res: 1.16E-08 5.06E-09 5.30E-09 1.35E-09 6.04E-08 2.48E-09 1.45E-09
8.76E-10
res: 4.62E-10 3.70E-10 2.95E-07
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.73E-01 2.75E-02 2.32E-01 2.32E-01
2.53E-01
ene: 2.60E-01 2.91E-01 5.37E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3489E+00 -6.7428E-01 -6.7317E-01 -6.7292E-01 2.7475E-02 2.3194E-01
2.3241E-01 2.5329E-01 2.6047E-01 2.9065E-01 5.3656E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 4.33E-08 2.17E-07 3.01E-07 3.01E-07 8.66E-07 6.38E-07 6.38E-07
1.10E-06
res: 1.10E-06 8.97E-07 1.88E-06
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.73E-01 6.62E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.94E-01 4.67E-01
res: 2.06E-08 4.06E-08 3.42E-09 3.42E-09 4.97E-08 4.62E-09 4.62E-09
3.35E-09
res: 3.35E-09 6.89E-09 5.15E-08
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.73E-01 6.62E-02 2.04E-01 2.04E-01
2.85E-01
ene: 2.85E-01 2.94E-01 4.67E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3486E+00 -6.7751E-01 -6.7332E-01 -6.7332E-01 6.6188E-02 2.0379E-01
2.0379E-01 2.8461E-01 2.8461E-01 2.9444E-01 4.6729E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 4.17E-08 2.85E-07 8.63E-08 7.35E-08 1.31E-06 2.38E-07 4.99E-07
1.39E-07
res: 1.90E-07 2.13E-06 1.82E-06
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 8.37E-02 1.94E-01 2.00E-01
2.82E-01
ene: 2.91E-01 3.07E-01 4.27E-01
res: 2.01E-08 3.75E-08 6.06E-09 3.19E-09 4.97E-08 8.52E-09 5.87E-09
1.75E-09
res: 1.13E-09 7.97E-09 1.42E-07
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 8.37E-02 1.94E-01 2.00E-01
2.82E-01
ene: 2.91E-01 3.07E-01 4.27E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3484E+00 -6.7817E-01 -6.7414E-01 -6.7319E-01 8.3666E-02 1.9366E-01
2.0010E-01 2.8207E-01 2.9057E-01 3.0732E-01 4.2717E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 4.26E-08 1.64E-06 1.79E-07 8.16E-08 1.60E-06 6.38E-07 1.92E-06
8.15E-08
res: 3.07E-07 2.85E-06 4.16E-06
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.05E-01 1.84E-01 1.98E-01
2.79E-01
ene: 2.93E-01 3.20E-01 3.94E-01
res: 2.03E-08 5.18E-08 1.00E-08 2.05E-09 3.46E-08 1.19E-08 9.69E-09
9.23E-10
res: 1.53E-09 1.45E-08 2.21E-07
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.05E-01 1.84E-01 1.98E-01
2.79E-01
ene: 2.93E-01 3.20E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3483E+00 -6.7864E-01 -6.7512E-01 -6.7315E-01 1.0469E-01 1.8402E-01
1.9751E-01 2.7900E-01 2.9277E-01 3.2045E-01 3.9406E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 4.41E-08 2.79E-07 1.51E-07 1.57E-06 1.36E-06 7.30E-07 9.05E-07
1.24E-06
res: 3.39E-06 1.36E-06 8.53E-06
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.73E-01 9.99E-02 1.86E-01 1.94E-01
2.86E-01
ene: 2.91E-01 3.21E-01 3.99E-01
res: 2.10E-08 3.85E-08 6.93E-09 7.78E-09 3.33E-08 1.46E-08 5.98E-09
1.11E-08
res: 9.31E-09 9.63E-09 1.85E-07
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.73E-01 9.99E-02 1.86E-01 1.94E-01
2.86E-01
ene: 2.91E-01 3.21E-01 3.99E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3483E+00 -6.7857E-01 -6.7448E-01 -6.7342E-01 9.9906E-02 1.8637E-01
1.9441E-01 2.8641E-01 2.9135E-01 3.2060E-01 3.9935E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 4.48E-08 1.64E-07 1.12E-07 1.23E-07 8.68E-07 8.07E-07 3.52E-07
1.48E-07
res: 1.91E-07 1.83E-06 9.83E-06
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.19E-01 1.77E-01 1.92E-01
2.85E-01
ene: 2.93E-01 3.33E-01 3.73E-01
res: 2.12E-08 3.54E-08 9.20E-09 3.81E-09 3.44E-08 2.40E-08 8.06E-09
3.33E-09
res: 1.83E-09 1.32E-08 7.16E-08
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.19E-01 1.77E-01 1.92E-01
2.85E-01
ene: 2.93E-01 3.33E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7884E-01 -6.7524E-01 -6.7336E-01 1.1881E-01 1.7744E-01
1.9172E-01 2.8544E-01 2.9345E-01 3.3286E-01 3.7300E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 4.46E-08 6.63E-07 1.01E-06 1.10E-06 3.75E-06 4.07E-06 1.55E-06
1.09E-06
res: 7.93E-07 1.66E-06 3.45E-05
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.38E-01 1.69E-01 1.89E-01
2.83E-01
ene: 2.93E-01 3.45E-01 3.56E-01
res: 2.11E-08 4.01E-08 1.74E-08 5.91E-09 2.74E-08 3.13E-08 1.07E-08
3.00E-09
res: 3.71E-09 3.27E-08 4.14E-07
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.38E-01 1.69E-01 1.89E-01
2.83E-01
ene: 2.93E-01 3.45E-01 3.56E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7884E-01 -6.7615E-01 -6.7329E-01 1.3832E-01 1.6900E-01
1.8861E-01 2.8293E-01 2.9299E-01 3.4453E-01 3.5618E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 4.61E-08 4.13E-07 4.77E-07 1.68E-07 3.38E-06 1.28E-05 1.94E-07
5.71E-07
res: 8.76E-08 2.81E-06 1.43E-05
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.34E-01 1.69E-01 1.90E-01
2.87E-01
ene: 2.95E-01 3.42E-01 3.57E-01
res: 2.18E-08 3.78E-08 1.04E-08 5.17E-09 2.99E-08 4.94E-08 6.15E-09
8.06E-09
res: 1.05E-09 1.96E-08 2.08E-08
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.34E-01 1.69E-01 1.90E-01
2.87E-01
ene: 2.95E-01 3.42E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7899E-01 -6.7543E-01 -6.7348E-01 1.3355E-01 1.6874E-01
1.8970E-01 2.8747E-01 2.9466E-01 3.4197E-01 3.5670E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 5.15E-08 1.81E-05 3.11E-05 4.35E-05 1.54E-06 1.21E-03 7.43E-05
1.35E-04
res: 6.62E-06 7.64E-06 6.32E-05
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.43E-01 1.63E-01 1.89E-01
2.86E-01
ene: 2.95E-01 3.47E-01 3.51E-01
res: 2.22E-08 2.02E-07 1.19E-07 7.54E-08 2.04E-08 1.28E-06 7.88E-09
9.28E-07
res: 3.95E-10 2.15E-08 2.45E-07
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.43E-01 1.63E-01 1.89E-01
2.86E-01
ene: 2.95E-01 3.47E-01 3.51E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7897E-01 -6.7580E-01 -6.7341E-01 1.4333E-01 1.6307E-01
1.8866E-01 2.8607E-01 2.9477E-01 3.4655E-01 3.5068E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 3.31E-08 1.84E-07 1.98E-07 2.84E-07 4.61E-07 2.31E-06 1.74E-07
5.83E-07
res: 6.08E-07 1.13E-06 6.75E-06
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 6.56E-02 2.01E-01 2.14E-01
2.72E-01
ene: 2.87E-01 2.91E-01 4.43E-01
res: 1.76E-08 3.20E-08 4.05E-09 8.24E-10 4.66E-08 1.22E-08 7.05E-10
1.68E-09
res: 3.34E-09 1.17E-09 8.41E-08
ene: -1.35E+00 -6.78E-01 -6.74E-01 -6.73E-01 6.56E-02 2.01E-01 2.14E-01
2.72E-01
ene: 2.87E-01 2.91E-01 4.43E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3485E+00 -6.7755E-01 -6.7414E-01 -6.7257E-01 6.5592E-02 2.0126E-01
2.1413E-01 2.7248E-01 2.8683E-01 2.9072E-01 4.4333E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 3.66E-08 3.14E-05 3.81E-05 3.66E-05 3.12E-04 1.42E-04 4.13E-05
8.15E-05
res: 3.09E-05 8.70E-05 8.67E-05
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 5.99E-02 2.07E-01 2.16E-01
2.66E-01
ene: 2.82E-01 2.92E-01 4.66E-01
res: 1.75E-08 1.35E-07 7.80E-08 7.70E-08 1.31E-05 8.90E-09 7.98E-09
2.02E-09
res: 4.47E-09 9.96E-09 4.25E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.73E-01 5.99E-02 2.07E-01 2.16E-01
2.66E-01
ene: 2.82E-01 2.92E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3486E+00 -6.7695E-01 -6.7396E-01 -6.7289E-01 5.9902E-02 2.0723E-01
2.1614E-01 2.6648E-01 2.8194E-01 2.9246E-01 4.6588E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 3.02E-08 5.72E-06 6.36E-06 6.37E-06 3.35E-05 1.99E-05 8.21E-06
1.10E-05
res: 2.08E-05 1.55E-05 7.16E-04
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 5.37E-02 2.13E-01 2.23E-01
2.59E-01
ene: 2.73E-01 2.93E-01 4.75E-01
res: 1.67E-08 5.15E-08 2.15E-08 1.07E-08 2.59E-06 6.90E-09 2.38E-09
1.27E-09
res: 2.60E-09 4.97E-09 6.28E-06
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.73E-01 5.37E-02 2.13E-01 2.23E-01
2.59E-01
ene: 2.73E-01 2.93E-01 4.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3486E+00 -6.7637E-01 -6.7394E-01 -6.7297E-01 5.3661E-02 2.1347E-01
2.2255E-01 2.5941E-01 2.7297E-01 2.9341E-01 4.7546E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.93E-08 2.35E-06 2.50E-06 2.78E-06 1.29E-05 4.23E-06 3.44E-06
6.00E-06
res: 3.50E-06 1.82E-06 3.41E-05
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.74E-01 4.74E-02 2.25E-01 2.31E-01
2.46E-01
ene: 2.62E-01 2.95E-01 5.04E-01
res: 1.65E-08 3.19E-08 1.27E-08 8.72E-09 9.88E-07 3.30E-09 3.74E-09
1.91E-09
res: 1.13E-09 4.70E-10 1.29E-07
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.74E-01 4.74E-02 2.25E-01 2.31E-01
2.46E-01
ene: 2.62E-01 2.95E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3487E+00 -6.7538E-01 -6.7385E-01 -6.7352E-01 4.7424E-02 2.2531E-01
2.3070E-01 2.4646E-01 2.6213E-01 2.9504E-01 5.0425E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 4.58E-08 1.03E-07 2.81E-07 2.81E-07 1.29E-06 2.54E-07 2.54E-07
2.22E-07
res: 2.22E-07 1.05E-06 2.08E-06
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.74E-01 1.15E-01 1.85E-01 1.85E-01
2.91E-01
ene: 2.91E-01 3.34E-01 3.77E-01
res: 2.15E-08 3.58E-08 7.73E-09 7.73E-09 3.27E-08 1.06E-08 1.06E-08
4.72E-09
res: 4.72E-09 1.05E-08 3.70E-08
ene: -1.35E+00 -6.79E-01 -6.74E-01 -6.74E-01 1.15E-01 1.85E-01 1.85E-01
2.91E-01
ene: 2.91E-01 3.34E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3483E+00 -6.7855E-01 -6.7433E-01 -6.7433E-01 1.1546E-01 1.8507E-01
1.8507E-01 2.9135E-01 2.9135E-01 3.3436E-01 3.7720E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 4.59E-08 1.31E-07 3.48E-07 3.36E-07 1.44E-06 3.54E-07 7.29E-07
2.73E-07
res: 1.60E-07 9.52E-07 2.34E-06
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.74E-01 1.33E-01 1.77E-01 1.83E-01
2.91E-01
ene: 2.94E-01 3.47E-01 3.54E-01
res: 2.17E-08 3.49E-08 1.27E-08 7.51E-09 3.52E-08 1.60E-08 1.38E-08
1.41E-09
res: 2.38E-09 1.23E-08 3.46E-08
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.74E-01 1.33E-01 1.77E-01 1.83E-01
2.91E-01
ene: 2.94E-01 3.47E-01 3.54E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7846E-01 -6.7541E-01 -6.7404E-01 1.3294E-01 1.7666E-01
1.8348E-01 2.9064E-01 2.9399E-01 3.4675E-01 3.5381E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 4.63E-08 3.81E-06 2.05E-06 6.81E-06 3.70E-06 6.55E-06 3.18E-05
5.56E-07
res: 5.04E-06 2.13E-04 4.89E-06
ene: -1.35E+00 -6.78E-01 -6.77E-01 -6.74E-01 1.50E-01 1.70E-01 1.79E-01
2.90E-01
ene: 2.93E-01 3.40E-01 3.59E-01
res: 2.17E-08 5.06E-08 2.83E-08 2.91E-08 4.67E-08 2.21E-08 3.34E-08
4.42E-09
res: 2.17E-09 2.44E-08 2.50E-08
ene: -1.35E+00 -6.78E-01 -6.77E-01 -6.74E-01 1.50E-01 1.70E-01 1.79E-01
2.90E-01
ene: 2.93E-01 3.40E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7818E-01 -6.7656E-01 -6.7370E-01 1.5049E-01 1.7006E-01
1.7854E-01 2.8977E-01 2.9321E-01 3.4017E-01 3.5894E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 4.47E-08 1.89E-07 1.75E-07 7.12E-07 4.95E-07 2.06E-06 1.36E-06
3.28E-07
res: 2.16E-07 8.95E-06 1.25E-06
ene: -1.35E+00 -6.78E-01 -6.78E-01 -6.73E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.39E-01 3.74E-01
res: 2.11E-08 3.36E-08 2.20E-08 6.50E-09 3.21E-08 5.01E-08 8.95E-09
1.15E-09
res: 1.13E-08 1.79E-08 1.65E-08
ene: -1.35E+00 -6.78E-01 -6.78E-01 -6.73E-01 1.65E-01 1.65E-01 1.70E-01
2.90E-01
ene: 2.90E-01 3.39E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3481E+00 -6.7767E-01 -6.7767E-01 -6.7343E-01 1.6547E-01 1.6547E-01
1.7000E-01 2.8966E-01 2.8966E-01 3.3930E-01 3.7357E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 4.67E-08 2.60E-06 2.52E-06 4.01E-06 1.79E-06 9.72E-06 2.97E-06
2.13E-06
res: 5.12E-07 2.55E-05 1.77E-06
ene: -1.35E+00 -6.78E-01 -6.76E-01 -6.74E-01 1.47E-01 1.71E-01 1.81E-01
2.92E-01
ene: 2.95E-01 3.37E-01 3.58E-01
res: 2.21E-08 5.49E-08 2.85E-08 1.76E-08 3.19E-08 2.61E-08 1.16E-08
2.66E-08
res: 3.11E-09 3.15E-06 3.29E-08
ene: -1.35E+00 -6.78E-01 -6.76E-01 -6.74E-01 1.47E-01 1.71E-01 1.81E-01
2.92E-01
ene: 2.95E-01 3.37E-01 3.58E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7816E-01 -6.7567E-01 -6.7444E-01 1.4735E-01 1.7077E-01
1.8104E-01 2.9241E-01 2.9519E-01 3.3714E-01 3.5788E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 4.66E-08 1.83E-07 4.15E-07 4.23E-07 1.79E-06 8.71E-06 1.05E-06
4.62E-07
res: 4.85E-08 1.79E-05 1.23E-06
ene: -1.35E+00 -6.78E-01 -6.76E-01 -6.74E-01 1.58E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.95E-01 3.32E-01 3.64E-01
res: 2.21E-08 3.24E-08 1.52E-08 7.79E-09 2.20E-08 3.96E-08 1.45E-08
6.74E-09
res: 1.42E-10 7.88E-08 1.24E-08
ene: -1.35E+00 -6.78E-01 -6.76E-01 -6.74E-01 1.58E-01 1.64E-01 1.79E-01
2.92E-01
ene: 2.95E-01 3.32E-01 3.64E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7797E-01 -6.7631E-01 -6.7417E-01 1.5809E-01 1.6448E-01
1.7899E-01 2.9192E-01 2.9504E-01 3.3205E-01 3.6376E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 3.98E-08 1.36E-06 1.13E-06 2.73E-06 9.56E-07 1.06E-05 1.83E-06
7.33E-06
res: 6.65E-06 3.98E-06 2.88E-05
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.02E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.93E-01 3.13E-01 3.92E-01
res: 1.94E-08 4.66E-08 9.85E-09 3.21E-09 2.60E-08 3.24E-08 8.58E-10
9.62E-09
res: 4.51E-09 3.97E-09 4.73E-08
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 1.02E-01 1.78E-01 2.06E-01
2.77E-01
ene: 2.93E-01 3.13E-01 3.92E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3483E+00 -6.7940E-01 -6.7482E-01 -6.7256E-01 1.0162E-01 1.7846E-01
2.0593E-01 2.7683E-01 2.9311E-01 3.1320E-01 3.9219E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 3.94E-08 5.92E-07 9.00E-07 9.84E-07 2.95E-06 2.89E-06 1.21E-06
1.37E-06
res: 2.50E-06 4.31E-06 3.50E-05
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 9.38E-02 1.88E-01 2.06E-01
2.71E-01
ene: 2.93E-01 3.08E-01 4.09E-01
res: 1.93E-08 3.68E-08 9.96E-09 2.86E-09 3.35E-08 1.56E-08 5.42E-09
2.18E-09
res: 2.00E-09 8.91E-09 7.26E-08
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.73E-01 9.38E-02 1.88E-01 2.06E-01
2.71E-01
ene: 2.93E-01 3.08E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3483E+00 -6.7852E-01 -6.7493E-01 -6.7301E-01 9.3847E-02 1.8776E-01
2.0630E-01 2.7138E-01 2.9272E-01 3.0818E-01 4.0914E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 3.69E-08 2.71E-07 5.47E-07 5.71E-07 6.94E-07 2.66E-06 9.90E-07
1.13E-06
res: 7.56E-07 1.91E-06 1.32E-05
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 8.80E-02 1.90E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
res: 1.85E-08 3.45E-08 6.28E-09 2.28E-09 3.20E-08 1.79E-08 2.21E-09
3.19E-09
res: 1.66E-09 3.80E-09 5.73E-08
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 8.80E-02 1.90E-01 2.13E-01
2.66E-01
ene: 2.94E-01 3.00E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3483E+00 -6.7848E-01 -6.7474E-01 -6.7296E-01 8.8006E-02 1.8979E-01
2.1298E-01 2.6608E-01 2.9352E-01 2.9972E-01 4.1535E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 3.69E-08 7.59E-08 7.42E-08 8.25E-08 4.12E-07 2.24E-07 9.22E-07
1.21E-07
res: 4.75E-07 2.72E-07 2.66E-06
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 8.33E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.97E-01 4.33E-01
res: 1.84E-08 3.28E-08 6.77E-09 1.55E-09 3.38E-08 7.44E-09 6.51E-09
1.55E-09
res: 2.60E-09 3.76E-09 3.15E-08
ene: -1.35E+00 -6.78E-01 -6.75E-01 -6.73E-01 8.33E-02 1.96E-01 2.15E-01
2.61E-01
ene: 2.91E-01 2.97E-01 4.33E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3484E+00 -6.7783E-01 -6.7484E-01 -6.7329E-01 8.3273E-02 1.9626E-01
2.1481E-01 2.6073E-01 2.9055E-01 2.9743E-01 4.3309E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 3.45E-08 2.25E-07 2.77E-07 3.57E-07 5.25E-07 1.57E-06 3.86E-07
8.61E-07
res: 9.70E-07 2.57E-07 2.05E-05
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.74E-01 7.76E-02 2.02E-01 2.23E-01
2.52E-01
ene: 2.84E-01 2.95E-01 4.45E-01
res: 1.76E-08 3.24E-08 5.94E-09 3.21E-09 3.85E-08 8.78E-09 4.15E-09
3.19E-09
res: 3.04E-09 1.61E-09 2.01E-07
ene: -1.35E+00 -6.77E-01 -6.75E-01 -6.74E-01 7.76E-02 2.02E-01 2.23E-01
2.52E-01
ene: 2.84E-01 2.95E-01 4.45E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3484E+00 -6.7738E-01 -6.7470E-01 -6.7358E-01 7.7595E-02 2.0167E-01
2.2256E-01 2.5247E-01 2.8426E-01 2.9481E-01 4.4535E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 3.37E-08 1.62E-07 2.76E-07 2.29E-07 5.26E-07 3.98E-07 8.84E-07
5.14E-07
res: 3.30E-07 2.64E-07 1.12E-05
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.74E-01 7.20E-02 2.12E-01 2.31E-01
2.40E-01
ene: 2.73E-01 2.95E-01 4.74E-01
res: 1.73E-08 2.98E-08 6.14E-09 4.63E-09 4.45E-08 2.61E-09 6.43E-09
4.93E-09
res: 1.30E-09 1.69E-09 4.83E-08
ene: -1.35E+00 -6.76E-01 -6.75E-01 -6.74E-01 7.20E-02 2.12E-01 2.31E-01
2.40E-01
ene: 2.73E-01 2.95E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3484E+00 -6.7643E-01 -6.7467E-01 -6.7428E-01 7.2007E-02 2.1217E-01
2.3148E-01 2.4040E-01 2.7281E-01 2.9494E-01 4.7432E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 4.64E-08 1.05E-07 3.26E-07 3.26E-07 5.67E-06 4.10E-07 4.10E-07
3.18E-08
res: 3.18E-08 1.18E-06 1.35E-06
ene: -1.35E+00 -6.77E-01 -6.76E-01 -6.76E-01 1.59E-01 1.73E-01 1.73E-01
2.95E-01
ene: 2.95E-01 3.21E-01 3.73E-01
res: 2.19E-08 3.11E-08 1.39E-08 1.39E-08 3.25E-08 1.85E-08 1.85E-08
7.34E-10
res: 7.34E-10 2.42E-08 1.56E-08
ene: -1.35E+00 -6.77E-01 -6.76E-01 -6.76E-01 1.59E-01 1.73E-01 1.73E-01
2.95E-01
ene: 2.95E-01 3.21E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7737E-01 -6.7558E-01 -6.7558E-01 1.5943E-01 1.7342E-01
1.7342E-01 2.9544E-01 2.9544E-01 3.2131E-01 3.7324E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 4.66E-08 1.21E-07 1.12E-07 8.61E-08 7.18E-07 2.31E-06 2.86E-07
2.46E-08
res: 2.46E-08 1.11E-06 1.49E-06
ene: -1.35E+00 -6.77E-01 -6.77E-01 -6.75E-01 1.68E-01 1.68E-01 1.72E-01
2.95E-01
ene: 2.95E-01 3.19E-01 3.84E-01
res: 2.20E-08 2.90E-08 1.84E-08 1.06E-08 3.07E-08 4.75E-08 1.62E-08
5.25E-11
res: 1.75E-10 3.32E-08 1.68E-08
ene: -1.35E+00 -6.77E-01 -6.77E-01 -6.75E-01 1.68E-01 1.68E-01 1.72E-01
2.95E-01
ene: 2.95E-01 3.19E-01 3.84E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7680E-01 -6.7680E-01 -6.7500E-01 1.6782E-01 1.6782E-01
1.7162E-01 2.9535E-01 2.9535E-01 3.1926E-01 3.8397E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 4.17E-08 5.25E-07 1.05E-06 1.32E-06 1.46E-06 7.10E-07 1.32E-06
7.23E-06
res: 3.42E-07 5.82E-07 1.42E-05
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.73E-01 1.24E-01 1.63E-01 2.03E-01
2.77E-01
ene: 2.95E-01 3.27E-01 3.73E-01
res: 2.00E-08 3.69E-08 2.90E-09 2.12E-09 1.05E-08 5.69E-08 7.58E-10
1.04E-08
res: 1.35E-09 4.23E-10 2.46E-08
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.73E-01 1.24E-01 1.63E-01 2.03E-01
2.77E-01
ene: 2.95E-01 3.27E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.8010E-01 -6.7507E-01 -6.7256E-01 1.2437E-01 1.6307E-01
2.0297E-01 2.7688E-01 2.9508E-01 3.2658E-01 3.7291E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 4.25E-08 2.00E-07 2.34E-07 3.09E-07 1.33E-06 2.88E-06 6.30E-07
7.67E-07
res: 3.23E-07 1.16E-06 9.54E-06
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.28E-01 1.68E-01 2.00E-01
2.75E-01
ene: 2.94E-01 3.31E-01 3.70E-01
res: 2.03E-08 3.59E-08 7.14E-09 2.50E-09 2.38E-08 3.86E-08 5.14E-09
6.79E-09
res: 3.84E-09 1.06E-08 6.52E-08
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.28E-01 1.68E-01 2.00E-01
2.75E-01
ene: 2.94E-01 3.31E-01 3.70E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7944E-01 -6.7561E-01 -6.7304E-01 1.2765E-01 1.6795E-01
1.9975E-01 2.7453E-01 2.9434E-01 3.3104E-01 3.7001E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 4.05E-08 1.76E-07 1.75E-07 3.88E-07 1.26E-06 1.39E-06 3.56E-07
1.30E-06
res: 4.43E-07 6.25E-07 4.28E-06
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.73E-01 1.22E-01 1.68E-01 2.07E-01
2.68E-01
ene: 2.96E-01 3.22E-01 3.77E-01
res: 1.94E-08 3.53E-08 3.09E-09 2.00E-09 2.12E-08 4.07E-08 2.01E-09
3.50E-09
res: 4.48E-09 2.67E-09 3.19E-08
ene: -1.35E+00 -6.80E-01 -6.75E-01 -6.73E-01 1.22E-01 1.68E-01 2.07E-01
2.68E-01
ene: 2.96E-01 3.22E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7977E-01 -6.7524E-01 -6.7294E-01 1.2162E-01 1.6768E-01
2.0735E-01 2.6844E-01 2.9629E-01 3.2239E-01 3.7719E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 4.25E-08 1.96E-07 3.14E-07 2.44E-07 1.12E-06 4.02E-07 1.17E-06
3.44E-07
res: 3.14E-07 8.37E-07 4.49E-06
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.27E-01 1.76E-01 1.94E-01
2.77E-01
ene: 2.90E-01 3.35E-01 3.71E-01
res: 2.02E-08 3.56E-08 1.35E-08 2.57E-09 3.00E-08 1.58E-08 1.32E-08
2.06E-09
res: 1.83E-09 9.71E-09 2.34E-08
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.27E-01 1.76E-01 1.94E-01
2.77E-01
ene: 2.90E-01 3.35E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3481E+00 -6.7880E-01 -6.7617E-01 -6.7325E-01 1.2743E-01 1.7558E-01
1.9396E-01 2.7705E-01 2.9049E-01 3.3470E-01 3.7126E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 4.04E-08 1.49E-07 1.56E-07 1.60E-07 8.42E-07 1.19E-06 8.66E-07
4.57E-07
res: 3.58E-07 1.06E-06 1.10E-05
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.18E-01 1.78E-01 2.05E-01
2.67E-01
ene: 2.91E-01 3.22E-01 3.86E-01
res: 1.94E-08 3.56E-08 9.53E-09 2.31E-09 3.31E-08 1.94E-08 8.05E-09
2.80E-09
res: 7.79E-09 1.65E-08 7.51E-08
ene: -1.35E+00 -6.79E-01 -6.76E-01 -6.73E-01 1.18E-01 1.78E-01 2.05E-01
2.67E-01
ene: 2.91E-01 3.22E-01 3.86E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3481E+00 -6.7893E-01 -6.7580E-01 -6.7336E-01 1.1788E-01 1.7755E-01
2.0522E-01 2.6743E-01 2.9117E-01 3.2197E-01 3.8618E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 6.13E-08 1.01E-05 4.21E-05 2.70E-05 1.66E-06 3.17E-04 2.76E-04
1.91E-04
res: 6.85E-05 3.40E-04 5.93E-04
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.74E-01 1.12E-01 1.78E-01 2.15E-01
2.58E-01
ene: 2.95E-01 3.12E-01 3.94E-01
res: 2.02E-08 6.19E-08 1.37E-07 3.83E-08 8.05E-08 3.97E-08 2.17E-08
4.91E-09
res: 7.47E-09 6.84E-09 2.93E-06
ene: -1.35E+00 -6.79E-01 -6.75E-01 -6.74E-01 1.12E-01 1.78E-01 2.15E-01
2.58E-01
ene: 2.95E-01 3.12E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3482E+00 -6.7906E-01 -6.7540E-01 -6.7354E-01 1.1249E-01 1.7807E-01
2.1525E-01 2.5849E-01 2.9464E-01 3.1166E-01 3.9367E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 3.90E-08 3.09E-06 6.56E-06 5.60E-06 7.59E-06 3.10E-05 1.11E-05
2.77E-05
res: 6.40E-06 1.14E-05 1.87E-05
ene: -1.35E+00 -6.78E-01 -6.76E-01 -6.74E-01 1.09E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.88E-01 3.10E-01 4.08E-01
res: 1.85E-08 6.43E-08 3.09E-08 2.00E-08 3.55E-08 1.49E-08 9.76E-09
3.87E-08
res: 2.64E-09 6.28E-09 1.37E-07
ene: -1.35E+00 -6.78E-01 -6.76E-01 -6.74E-01 1.09E-01 1.85E-01 2.15E-01
2.59E-01
ene: 2.88E-01 3.10E-01 4.08E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3481E+00 -6.7841E-01 -6.7578E-01 -6.7383E-01 1.0899E-01 1.8495E-01
2.1466E-01 2.5899E-01 2.8826E-01 3.0969E-01 4.0832E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 3.56E-08 1.65E-06 1.44E-06 1.34E-06 6.86E-07 2.13E-06 1.70E-06
1.12E-06
res: 6.91E-06 1.26E-05 7.30E-05
ene: -1.35E+00 -6.78E-01 -6.76E-01 -6.74E-01 1.04E-01 1.88E-01 2.26E-01
2.49E-01
ene: 2.90E-01 2.98E-01 4.21E-01
res: 1.74E-08 5.34E-08 1.45E-08 1.10E-08 3.67E-08 8.89E-09 7.40E-09
6.98E-09
res: 6.25E-09 7.33E-09 2.87E-07
ene: -1.35E+00 -6.78E-01 -6.76E-01 -6.74E-01 1.04E-01 1.88E-01 2.26E-01
2.49E-01
ene: 2.90E-01 2.98E-01 4.21E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3481E+00 -6.7812E-01 -6.7552E-01 -6.7432E-01 1.0394E-01 1.8849E-01
2.2553E-01 2.4946E-01 2.9006E-01 2.9833E-01 4.2141E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.158259 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.017 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.012 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.105 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.020 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.900 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.483 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.012 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 8550
Total charge density [el/Bohr^3]
, Maximum= 6.4006E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.3956E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00376 0.00629 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00629 1.01575 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99820 0.00000 0.00000 0.00237 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99820 0.00000 0.00000 0.00237
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99820 0.00000 0.00000
0.00237 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00237 0.00000 0.00000 0.00482 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00237 0.00000 0.00000 0.00482
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00237 0.00000 0.00000
0.00482 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04360 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04360 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08342 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04360 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6455E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.3956E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 1 -37.005127808507 -3.701E+01 1.312E-05 9.367E-03 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0493033E-01 hartree

Simple mixing update:
residual square of the potential : 1.818556710234550E-008

****** TOTAL Dij in Ha (atom 1) *****
1.68360 -0.45824 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45824 0.12839 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02312 0.00000 0.00000 -0.05352 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02312 0.00000 0.00000 -0.05352
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02312 0.00000 0.00000
-0.05352 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05352 0.00000 0.00000 0.44419 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05352 0.00000 0.00000 0.44419
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05352 0.00000 0.00000
0.44419 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07473 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07473 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07468 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07473 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 2.95E-07 1.74E-08 6.92E-09 4.57E-09 4.07E-07 7.07E-08 1.70E-08
7.41E-09
res: 1.32E-07 1.05E-08 5.70E-07
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 5.79E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.54E-01
res: 4.04E-11 4.21E-13 1.99E-13 2.65E-13 1.45E-09 6.73E-12 7.07E-12
1.96E-13
res: 3.95E-11 2.47E-11 2.42E-09
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 5.79E-03 2.39E-01 2.39E-01
2.43E-01
ene: 2.83E-01 2.83E-01 5.54E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3468E+00 -6.7055E-01 -6.7026E-01 -6.7026E-01 5.7944E-03 2.3946E-01
2.3946E-01 2.4338E-01 2.8319E-01 2.8319E-01 5.5430E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 2.89E-07 1.76E-07 4.75E-08 5.56E-09 4.67E-07 1.11E-08 8.16E-07
3.72E-08
res: 3.72E-07 5.40E-08 1.69E-06
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.70E-01 2.00E-02 2.31E-01 2.32E-01
2.55E-01
ene: 2.77E-01 2.84E-01 5.36E-01
res: 4.35E-11 3.19E-12 1.72E-12 2.64E-13 1.55E-09 2.41E-12 5.34E-10
5.74E-12
res: 6.57E-11 3.27E-11 4.34E-09
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.70E-01 2.00E-02 2.31E-01 2.32E-01
2.55E-01
ene: 2.77E-01 2.84E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3466E+00 -6.7201E-01 -6.7071E-01 -6.7026E-01 2.0037E-02 2.3107E-01
2.3185E-01 2.5472E-01 2.7685E-01 2.8436E-01 5.3573E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 3.31E-07 4.54E-07 4.84E-08 7.33E-09 8.20E-07 1.42E-06 9.95E-09
9.24E-08
res: 3.90E-08 1.24E-07 1.63E-06
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 4.67E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.76E-01
res: 6.82E-11 7.71E-11 2.36E-12 3.25E-13 1.98E-09 1.94E-10 6.04E-12
4.93E-11
res: 3.67E-11 5.65E-11 1.41E-09
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 4.67E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7428E-01 -6.7150E-01 -6.7026E-01 4.6730E-02 2.1295E-01
2.1926E-01 2.7526E-01 2.7724E-01 2.8696E-01 4.7643E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 3.59E-07 5.74E-07 4.69E-08 7.77E-09 7.47E-07 1.57E-06 1.06E-08
4.87E-08
res: 1.89E-07 1.73E-07 1.24E-06
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 8.17E-02 1.90E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.15E-01
res: 9.51E-11 5.40E-11 2.44E-12 4.01E-13 2.23E-09 3.71E-10 7.63E-12
6.04E-11
res: 1.10E-10 8.96E-11 6.41E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 8.17E-02 1.90E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7651E-01 -6.7229E-01 -6.7026E-01 8.1719E-02 1.8978E-01
2.0893E-01 2.8092E-01 2.9116E-01 3.0204E-01 4.1533E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 3.71E-07 6.23E-07 1.91E-08 6.28E-09 1.16E-06 1.28E-06 1.09E-08
9.36E-08
res: 3.67E-08 2.13E-07 8.30E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.82E-01
ene: 2.95E-01 3.25E-01 3.79E-01
res: 1.12E-10 4.45E-11 1.02E-12 3.43E-13 3.00E-09 2.65E-09 7.11E-12
1.60E-10
res: 2.63E-10 1.35E-10 9.81E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.82E-01
ene: 2.95E-01 3.25E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7787E-01 -6.7278E-01 -6.7026E-01 1.1537E-01 1.6815E-01
2.0310E-01 2.8169E-01 2.9495E-01 3.2456E-01 3.7912E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 2.86E-07 4.79E-08 2.92E-08 8.53E-09 4.42E-07 1.48E-08 1.78E-07
1.34E-08
res: 6.15E-07 2.20E-08 1.39E-06
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.70E-01 1.30E-02 2.36E-01 2.37E-01
2.48E-01
ene: 2.75E-01 2.87E-01 5.46E-01
res: 3.98E-11 1.18E-12 7.78E-13 2.86E-13 1.56E-09 4.84E-12 3.40E-11
6.88E-12
res: 8.92E-11 4.12E-11 1.39E-08
ene: -1.35E+00 -6.71E-01 -6.71E-01 -6.70E-01 1.30E-02 2.36E-01 2.37E-01
2.48E-01
ene: 2.75E-01 2.87E-01 5.46E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3467E+00 -6.7118E-01 -6.7051E-01 -6.7037E-01 1.2992E-02 2.3633E-01
2.3698E-01 2.4771E-01 2.7512E-01 2.8657E-01 5.4631E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 2.68E-07 1.21E-07 1.76E-08 1.52E-07 4.96E-07 7.65E-08 7.50E-07
5.90E-08
res: 2.47E-07 1.96E-07 1.67E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.70E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.33E-01
res: 3.76E-11 2.15E-12 9.33E-13 3.36E-12 1.58E-09 1.43E-11 1.60E-10
2.16E-11
res: 1.25E-10 8.51E-11 1.35E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 2.70E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.33E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7274E-01 -6.7054E-01 -6.7054E-01 2.6958E-02 2.2619E-01
2.2619E-01 2.6212E-01 2.8103E-01 2.8103E-01 5.3277E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 3.15E-07 3.64E-07 4.02E-08 8.67E-08 7.18E-07 7.41E-08 5.91E-07
2.18E-07
res: 5.51E-08 1.60E-07 1.58E-06
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.71E-01 4.04E-02 2.18E-01 2.20E-01
2.72E-01
ene: 2.75E-01 2.88E-01 5.06E-01
res: 5.92E-11 8.46E-11 2.22E-12 2.75E-12 1.89E-09 3.00E-12 7.78E-11
7.65E-11
res: 1.29E-10 1.21E-10 4.88E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.71E-01 4.04E-02 2.18E-01 2.20E-01
2.72E-01
ene: 2.75E-01 2.88E-01 5.06E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7376E-01 -6.7107E-01 -6.7053E-01 4.0375E-02 2.1787E-01
2.2048E-01 2.7199E-01 2.7484E-01 2.8774E-01 5.0559E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 3.29E-07 4.53E-07 1.01E-07 2.47E-08 1.40E-06 1.04E-06 4.47E-08
8.92E-08
res: 2.53E-07 1.12E-07 1.64E-06
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 5.32E-02 2.09E-01 2.14E-01
2.80E-01
ene: 2.84E-01 2.87E-01 4.76E-01
res: 7.14E-11 9.01E-11 2.84E-12 1.40E-12 3.22E-09 2.92E-10 2.42E-11
2.16E-10
res: 5.62E-11 1.09E-10 5.19E-09
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 5.32E-02 2.09E-01 2.14E-01
2.80E-01
ene: 2.84E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7472E-01 -6.7135E-01 -6.7057E-01 5.3234E-02 2.0909E-01
2.1352E-01 2.7992E-01 2.8370E-01 2.8692E-01 4.7612E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 3.56E-07 5.41E-07 8.40E-08 2.71E-08 6.75E-07 7.97E-07 1.96E-07
4.15E-08
res: 1.01E-07 3.69E-07 1.53E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.14E-02 1.99E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.40E-01
res: 9.31E-11 7.07E-11 3.06E-12 1.49E-12 1.78E-09 4.84E-10 2.66E-11
3.67E-10
res: 1.79E-10 6.06E-10 9.20E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 7.14E-02 1.99E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.40E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7566E-01 -6.7198E-01 -6.7064E-01 7.1379E-02 1.9863E-01
2.0899E-01 2.7718E-01 2.9198E-01 2.9610E-01 4.4033E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 3.68E-07 5.81E-07 7.55E-08 3.10E-08 7.79E-07 1.17E-06 5.32E-08
3.43E-08
res: 1.45E-07 4.18E-07 1.37E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.79E-02 1.88E-01 2.04E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.11E-01
res: 1.07E-10 6.03E-11 2.80E-12 1.80E-12 2.21E-09 1.02E-09 2.77E-11
3.13E-10
res: 2.56E-10 6.15E-10 2.92E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.79E-02 1.88E-01 2.04E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.11E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7649E-01 -6.7233E-01 -6.7061E-01 8.7896E-02 1.8837E-01
2.0353E-01 2.8322E-01 2.9192E-01 3.0948E-01 4.1096E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 3.75E-07 6.02E-07 8.45E-08 2.99E-08 9.50E-07 1.22E-06 1.01E-07
1.01E-07
res: 6.53E-08 4.57E-07 1.29E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.78E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.22E-01 3.87E-01
res: 1.15E-10 5.79E-11 3.51E-12 1.73E-12 2.91E-09 9.15E-10 1.65E-11
1.37E-09
res: 3.85E-10 2.67E-09 4.05E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.07E-01 1.78E-01 2.01E-01
2.81E-01
ene: 2.94E-01 3.22E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7708E-01 -6.7285E-01 -6.7068E-01 1.0734E-01 1.7790E-01
2.0092E-01 2.8123E-01 2.9445E-01 3.2185E-01 3.8683E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 3.82E-07 6.12E-07 6.27E-08 3.40E-08 1.08E-06 1.38E-06 5.77E-08
1.03E-07
res: 2.15E-08 3.48E-07 1.16E-06
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.22E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.72E-01
res: 1.19E-10 4.34E-11 3.02E-12 1.95E-12 2.82E-09 3.91E-10 2.51E-11
7.79E-10
res: 4.24E-10 1.83E-09 7.18E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.22E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.95E-01 3.31E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7752E-01 -6.7298E-01 -6.7063E-01 1.2177E-01 1.6805E-01
1.9815E-01 2.8421E-01 2.9537E-01 3.3114E-01 3.7190E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 3.81E-07 6.15E-07 7.04E-08 3.26E-08 1.04E-06 1.19E-06 7.54E-08
1.48E-07
res: 3.11E-08 2.06E-07 1.18E-06
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.82E-01
ene: 2.96E-01 3.35E-01 3.66E-01
res: 1.19E-10 4.37E-11 3.41E-12 1.89E-12 3.55E-10 1.40E-09 3.80E-11
2.07E-09
res: 2.71E-12 2.10E-11 2.16E-08
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.31E-01 1.62E-01 1.98E-01
2.82E-01
ene: 2.96E-01 3.35E-01 3.66E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7761E-01 -6.7320E-01 -6.7069E-01 1.3098E-01 1.6248E-01
1.9798E-01 2.8151E-01 2.9612E-01 3.3516E-01 3.6630E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 3.14E-07 3.51E-07 5.02E-08 1.25E-08 6.58E-07 1.04E-06 7.82E-08
7.10E-08
res: 1.10E-07 1.07E-07 1.83E-06
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 3.37E-02 2.24E-01 2.26E-01
2.64E-01
ene: 2.70E-01 2.89E-01 5.09E-01
res: 5.85E-11 8.65E-11 2.28E-12 5.30E-13 1.72E-09 3.48E-10 7.92E-12
2.49E-11
res: 9.94E-11 1.68E-10 1.29E-07
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 3.37E-02 2.24E-01 2.26E-01
2.64E-01
ene: 2.70E-01 2.89E-01 5.09E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7309E-01 -6.7115E-01 -6.7041E-01 3.3715E-02 2.2390E-01
2.2617E-01 2.6365E-01 2.6989E-01 2.8919E-01 5.0933E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 2.69E-07 9.94E-08 7.47E-08 2.19E-08 5.03E-07 5.27E-07 3.29E-08
2.01E-08
res: 9.60E-07 4.16E-08 2.14E-06
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 2.70E-02 2.33E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.92E-01 5.37E-01
res: 3.66E-11 2.06E-12 2.42E-12 1.02E-12 1.69E-09 9.40E-11 7.27E-12
2.35E-11
res: 4.78E-10 8.91E-11 5.68E-07
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.71E-01 2.70E-02 2.33E-01 2.33E-01
2.54E-01
ene: 2.61E-01 2.92E-01 5.37E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7213E-01 -6.7100E-01 -6.7076E-01 2.6985E-02 2.3272E-01
2.3324E-01 2.5430E-01 2.6135E-01 2.9189E-01 5.3653E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 3.95E-07 6.39E-07 5.71E-08 5.71E-08 6.41E-07 1.04E-07 1.04E-07
6.81E-08
res: 6.81E-08 5.94E-07 1.33E-06
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 6.57E-02 2.04E-01 2.04E-01
2.86E-01
ene: 2.86E-01 2.96E-01 4.67E-01
res: 1.07E-10 5.13E-11 2.92E-12 2.92E-12 1.65E-09 6.56E-11 6.56E-11
2.36E-10
res: 2.36E-10 2.21E-11 6.85E-10
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 6.57E-02 2.04E-01 2.04E-01
2.86E-01
ene: 2.86E-01 2.96E-01 4.67E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7539E-01 -6.7116E-01 -6.7116E-01 6.5734E-02 2.0429E-01
2.0429E-01 2.8582E-01 2.8582E-01 2.9558E-01 4.6743E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 3.83E-07 6.00E-07 1.02E-07 5.28E-08 7.40E-07 1.91E-07 3.45E-07
3.63E-08
res: 7.57E-08 5.75E-07 1.39E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.32E-02 1.94E-01 2.01E-01
2.83E-01
ene: 2.92E-01 3.08E-01 4.27E-01
res: 1.09E-10 5.90E-11 4.16E-12 2.31E-12 1.89E-09 1.19E-10 1.08E-10
6.43E-10
res: 2.01E-10 1.51E-09 3.96E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.32E-02 1.94E-01 2.01E-01
2.83E-01
ene: 2.92E-01 3.08E-01 4.27E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7605E-01 -6.7199E-01 -6.7103E-01 8.3238E-02 1.9401E-01
2.0057E-01 2.8326E-01 2.9185E-01 3.0850E-01 4.2738E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 3.82E-07 5.98E-07 1.56E-07 3.35E-08 9.08E-07 2.90E-07 5.28E-07
2.30E-08
res: 8.56E-08 5.29E-07 1.31E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.22E-01 3.94E-01
res: 1.13E-10 5.97E-11 4.99E-12 1.84E-12 2.48E-09 1.73E-10 2.02E-10
4.35E-10
res: 2.84E-10 1.80E-09 3.47E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.22E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7653E-01 -6.7298E-01 -6.7099E-01 1.0430E-01 1.8422E-01
1.9792E-01 2.8015E-01 2.9405E-01 3.2168E-01 3.9438E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 3.93E-07 6.10E-07 1.14E-07 7.39E-08 8.64E-07 5.23E-07 1.30E-07
3.05E-08
res: 6.86E-08 6.56E-07 1.63E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 9.95E-02 1.87E-01 1.95E-01
2.88E-01
ene: 2.93E-01 3.22E-01 4.00E-01
res: 1.20E-10 5.37E-11 4.00E-12 3.56E-12 2.26E-09 3.94E-10 6.33E-11
9.20E-10
res: 4.74E-10 2.69E-09 1.16E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 9.95E-02 1.87E-01 1.95E-01
2.88E-01
ene: 2.93E-01 3.22E-01 4.00E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7646E-01 -6.7233E-01 -6.7126E-01 9.9508E-02 1.8661E-01
1.9484E-01 2.8764E-01 2.9264E-01 3.2182E-01 3.9962E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 3.94E-07 5.99E-07 1.54E-07 6.35E-08 1.04E-06 6.88E-07 2.49E-07
4.86E-08
res: 5.30E-08 6.10E-07 1.38E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.18E-01 1.78E-01 1.92E-01
2.87E-01
ene: 2.95E-01 3.34E-01 3.73E-01
res: 1.21E-10 4.97E-11 4.87E-12 3.27E-12 5.21E-10 3.76E-10 4.05E-11
1.52E-09
res: 4.13E-10 8.35E-09 6.93E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.18E-01 1.78E-01 1.92E-01
2.87E-01
ene: 2.95E-01 3.34E-01 3.73E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7673E-01 -6.7310E-01 -6.7121E-01 1.1847E-01 1.7752E-01
1.9211E-01 2.8665E-01 2.9476E-01 3.3412E-01 3.7338E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 3.89E-07 5.88E-07 2.12E-07 4.62E-08 1.18E-06 1.01E-06 3.89E-07
7.71E-08
res: 6.91E-08 5.09E-07 1.17E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.46E-01 3.57E-01
res: 1.21E-10 4.99E-11 5.29E-12 2.78E-12 1.76E-09 3.62E-10 1.13E-10
1.21E-09
res: 1.20E-09 1.67E-08 9.83E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.46E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7673E-01 -6.7402E-01 -6.7113E-01 1.3811E-01 1.6892E-01
1.8892E-01 2.8409E-01 2.9425E-01 3.4585E-01 3.5662E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 4.00E-07 5.92E-07 1.42E-07 8.41E-08 1.10E-06 1.26E-06 1.45E-07
1.00E-07
res: 8.60E-09 5.41E-07 1.10E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.33E-01 1.69E-01 1.90E-01
2.89E-01
ene: 2.96E-01 3.43E-01 3.57E-01
res: 1.21E-10 4.60E-11 4.95E-12 3.95E-12 1.18E-09 5.68E-10 5.07E-11
1.91E-09
res: 3.93E-10 1.38E-08 1.37E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.33E-01 1.69E-01 1.90E-01
2.89E-01
ene: 2.96E-01 3.43E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7688E-01 -6.7329E-01 -6.7132E-01 1.3333E-01 1.6861E-01
1.9009E-01 2.8869E-01 2.9600E-01 3.4329E-01 3.5719E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 3.98E-07 6.09E-07 1.68E-07 7.13E-08 7.32E-07 1.48E-06 1.81E-07
1.24E-07
res: 1.45E-08 4.75E-07 1.05E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.43E-01 1.63E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.48E-01 3.51E-01
res: 1.22E-10 6.91E-11 5.40E-12 3.87E-12 3.34E-10 2.44E-09 8.52E-11
3.49E-09
res: 1.91E-12 3.48E-11 4.99E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.43E-01 1.63E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.48E-01 3.51E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7686E-01 -6.7366E-01 -6.7125E-01 1.4326E-01 1.6277E-01
1.8903E-01 2.8726E-01 2.9609E-01 3.4790E-01 3.5119E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 3.47E-07 5.25E-07 5.34E-08 1.24E-08 6.41E-07 1.38E-06 3.32E-08
6.83E-08
res: 1.32E-07 1.13E-07 1.52E-06
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.70E-01 6.51E-02 2.02E-01 2.15E-01
2.74E-01
ene: 2.88E-01 2.92E-01 4.44E-01
res: 8.35E-11 6.37E-11 2.55E-12 4.99E-13 1.72E-09 5.42E-10 6.99E-12
2.54E-10
res: 1.16E-10 1.89E-10 9.03E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.70E-01 6.51E-02 2.02E-01 2.15E-01
2.74E-01
ene: 2.88E-01 2.92E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7543E-01 -6.7199E-01 -6.7040E-01 6.5143E-02 2.0157E-01
2.1482E-01 2.7354E-01 2.8802E-01 2.9197E-01 4.4383E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 3.47E-07 4.96E-07 7.33E-08 3.53E-08 3.11E-06 1.25E-07 5.42E-07
3.50E-08
res: 2.99E-07 5.58E-08 1.47E-06
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.94E-02 2.08E-01 2.17E-01
2.67E-01
ene: 2.83E-01 2.94E-01 4.66E-01
res: 7.97E-11 8.26E-11 3.73E-12 1.65E-12 5.95E-09 8.55E-11 8.95E-11
2.46E-10
res: 1.96E-10 7.77E-11 1.44E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 5.94E-02 2.08E-01 2.17E-01
2.67E-01
ene: 2.83E-01 2.94E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7482E-01 -6.7181E-01 -6.7073E-01 5.9442E-02 2.0769E-01
2.1678E-01 2.6748E-01 2.8306E-01 2.9374E-01 4.6598E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 3.38E-07 4.65E-07 5.87E-08 2.69E-08 1.15E-06 8.30E-07 1.42E-07
5.45E-08
res: 1.08E-07 4.87E-08 2.25E-06
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 5.32E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.95E-01 4.76E-01
res: 7.53E-11 8.12E-11 2.75E-12 1.22E-12 2.32E-09 4.50E-10 2.17E-11
1.14E-10
res: 8.30E-11 1.90E-10 3.47E-07
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 5.32E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.95E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7424E-01 -6.7179E-01 -6.7081E-01 5.3194E-02 2.1395E-01
2.2328E-01 2.6032E-01 2.7408E-01 2.9469E-01 4.7563E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 3.38E-07 4.30E-07 5.50E-08 4.86E-08 7.95E-07 7.55E-08 3.23E-07
3.40E-08
res: 5.45E-08 3.07E-08 1.36E-06
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 4.70E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.04E-01
res: 7.03E-11 6.77E-11 2.84E-12 2.36E-12 1.57E-09 4.11E-11 1.12E-10
3.12E-11
res: 4.23E-11 2.01E-11 5.14E-08
ene: -1.35E+00 -6.73E-01 -6.72E-01 -6.71E-01 4.70E-02 2.26E-01 2.31E-01
2.47E-01
ene: 2.63E-01 2.96E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7324E-01 -6.7169E-01 -6.7137E-01 4.6950E-02 2.2593E-01
2.3145E-01 2.4725E-01 2.6319E-01 2.9634E-01 5.0404E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 4.06E-07 6.16E-07 1.32E-07 1.32E-07 1.02E-06 2.53E-07 2.53E-07
2.20E-08
res: 2.20E-08 6.72E-07 1.09E-06
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 1.15E-01 1.85E-01 1.85E-01
2.93E-01
ene: 2.93E-01 3.36E-01 3.77E-01
res: 1.19E-10 4.01E-11 4.86E-12 4.86E-12 2.32E-09 1.40E-10 1.40E-10
9.44E-10
res: 9.44E-10 5.24E-11 9.66E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 1.15E-01 1.85E-01 1.85E-01
2.93E-01
ene: 2.93E-01 3.36E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7644E-01 -6.7218E-01 -6.7218E-01 1.1509E-01 1.8534E-01
1.8534E-01 2.9265E-01 2.9265E-01 3.3558E-01 3.7725E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 4.06E-07 5.88E-07 2.01E-07 1.12E-07 1.25E-06 3.94E-07 3.98E-07
1.30E-08
res: 3.74E-08 5.85E-07 1.03E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.33E-01 1.77E-01 1.84E-01
2.92E-01
ene: 2.95E-01 3.48E-01 3.54E-01
res: 1.19E-10 4.58E-11 5.51E-12 4.62E-12 9.07E-10 2.43E-10 4.14E-10
6.00E-10
res: 5.56E-10 2.05E-10 1.73E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.33E-01 1.77E-01 1.84E-01
2.92E-01
ene: 2.95E-01 3.48E-01 3.54E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7635E-01 -6.7327E-01 -6.7188E-01 1.3264E-01 1.7679E-01
1.8373E-01 2.9193E-01 2.9531E-01 3.4802E-01 3.5386E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 4.01E-07 5.63E-07 2.79E-07 8.15E-08 1.43E-06 5.44E-07 7.49E-07
1.67E-08
res: 5.89E-08 9.07E-07 8.01E-07
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.50E-01 1.70E-01 1.79E-01
2.91E-01
ene: 2.94E-01 3.40E-01 3.60E-01
res: 1.19E-10 5.41E-11 5.33E-12 4.33E-12 1.38E-09 4.12E-10 8.05E-10
1.13E-11
res: 3.80E-10 5.80E-09 3.94E-10
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.50E-01 1.70E-01 1.79E-01
2.91E-01
ene: 2.94E-01 3.40E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7607E-01 -6.7443E-01 -6.7154E-01 1.5031E-01 1.7007E-01
1.7871E-01 2.9104E-01 2.9450E-01 3.4041E-01 3.6012E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 3.91E-07 3.62E-07 5.38E-07 5.45E-08 7.31E-07 1.82E-06 5.52E-07
3.64E-08
res: 3.69E-08 7.38E-07 9.22E-07
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.40E-01 3.75E-01
res: 1.19E-10 6.98E-11 5.06E-11 3.29E-12 7.63E-10 1.13E-08 2.77E-10
1.94E-12
res: 3.75E-09 2.61E-09 2.21E-10
ene: -1.35E+00 -6.76E-01 -6.76E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.40E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7555E-01 -6.7555E-01 -6.7127E-01 1.6536E-01 1.6536E-01
1.7018E-01 2.9091E-01 2.9091E-01 3.3959E-01 3.7469E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 4.11E-07 5.66E-07 2.14E-07 1.51E-07 1.39E-06 8.33E-07 2.88E-07
4.82E-08
res: 2.85E-09 9.87E-07 7.85E-07
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.47E-01 1.71E-01 1.81E-01
2.94E-01
ene: 2.97E-01 3.37E-01 3.59E-01
res: 1.15E-10 4.95E-11 5.46E-12 5.16E-12 2.50E-09 9.05E-10 1.43E-10
1.59E-09
res: 2.60E-10 1.68E-08 8.97E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.47E-01 1.71E-01 1.81E-01
2.94E-01
ene: 2.97E-01 3.37E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7605E-01 -6.7353E-01 -6.7229E-01 1.4714E-01 1.7078E-01
1.8128E-01 2.9370E-01 2.9654E-01 3.3723E-01 3.5908E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 4.09E-07 5.47E-07 2.61E-07 1.26E-07 5.86E-07 1.76E-06 3.40E-07
6.01E-08
res: 6.21E-09 7.56E-07 7.68E-07
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.32E-01 3.65E-01
res: 1.15E-10 4.76E-11 5.36E-12 4.98E-12 3.45E-10 3.58E-09 2.35E-10
1.68E-09
res: 1.56E-12 5.73E-08 7.19E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.96E-01 3.32E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7585E-01 -6.7418E-01 -6.7202E-01 1.5806E-01 1.6430E-01
1.7920E-01 2.9320E-01 2.9637E-01 3.3218E-01 3.6496E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 3.65E-07 6.04E-07 4.20E-08 1.22E-08 9.26E-07 1.54E-06 2.24E-08
1.50E-07
res: 8.12E-08 2.41E-07 1.06E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.01E-01 1.78E-01 2.07E-01
2.78E-01
ene: 2.94E-01 3.15E-01 3.93E-01
res: 1.06E-10 5.24E-11 2.39E-12 4.63E-13 2.97E-09 4.31E-10 1.14E-11
8.60E-10
res: 4.88E-10 4.02E-10 3.34E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.01E-01 1.78E-01 2.07E-01
2.78E-01
ene: 2.94E-01 3.15E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7730E-01 -6.7267E-01 -6.7040E-01 1.0128E-01 1.7839E-01
2.0656E-01 2.7791E-01 2.9439E-01 3.1459E-01 3.9306E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 3.65E-07 5.79E-07 1.12E-07 2.26E-08 8.12E-07 6.88E-07 3.36E-07
6.71E-08
res: 9.29E-08 3.92E-07 1.46E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 9.34E-02 1.88E-01 2.07E-01
2.72E-01
ene: 2.94E-01 3.09E-01 4.10E-01
res: 1.06E-10 6.13E-11 4.04E-12 1.08E-12 2.26E-09 4.38E-10 8.94E-11
5.97E-10
res: 3.02E-10 2.85E-09 7.89E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 9.34E-02 1.88E-01 2.07E-01
2.72E-01
ene: 2.94E-01 3.09E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7641E-01 -6.7278E-01 -6.7085E-01 9.3444E-02 1.8796E-01
2.0683E-01 2.7242E-01 2.9399E-01 3.0942E-01 4.0961E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 3.54E-07 5.69E-07 6.69E-08 2.52E-08 7.72E-07 1.27E-06 7.39E-08
1.76E-07
res: 7.22E-08 1.96E-07 1.45E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.76E-02 1.90E-01 2.14E-01
2.67E-01
ene: 2.95E-01 3.01E-01 4.16E-01
res: 9.66E-11 5.55E-11 3.13E-12 6.70E-13 2.17E-09 9.43E-10 4.82E-11
3.65E-10
res: 2.01E-10 4.76E-10 4.72E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.76E-02 1.90E-01 2.14E-01
2.67E-01
ene: 2.95E-01 3.01E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7637E-01 -6.7259E-01 -6.7080E-01 8.7597E-02 1.8994E-01
2.1364E-01 2.6703E-01 2.9478E-01 3.0099E-01 4.1597E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 3.55E-07 5.49E-07 1.13E-07 2.62E-08 7.24E-07 1.72E-07 6.52E-07
3.34E-08
res: 2.43E-07 1.69E-07 1.44E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.28E-02 1.97E-01 2.15E-01
2.62E-01
ene: 2.92E-01 2.99E-01 4.33E-01
res: 9.09E-11 6.53E-11 4.16E-12 9.28E-13 1.90E-09 1.05E-10 1.10E-10
4.71E-12
res: 2.86E-10 2.71E-10 1.13E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 8.28E-02 1.97E-01 2.15E-01
2.62E-01
ene: 2.92E-01 2.99E-01 4.33E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7571E-01 -6.7269E-01 -6.7113E-01 8.2845E-02 1.9658E-01
2.1539E-01 2.6167E-01 2.9176E-01 2.9866E-01 4.3333E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 3.44E-07 5.24E-07 8.49E-08 4.55E-08 6.91E-07 6.92E-07 2.18E-07
1.95E-07
res: 1.60E-07 7.36E-08 1.69E-06
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.71E-01 7.72E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.46E-01
res: 8.73E-11 6.51E-11 3.46E-12 1.28E-12 1.75E-09 4.88E-10 3.32E-11
5.51E-11
res: 2.71E-10 8.71E-11 1.07E-07
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.71E-01 7.72E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.85E-01 2.96E-01 4.46E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7526E-01 -6.7255E-01 -6.7143E-01 7.7157E-02 2.0200E-01
2.2323E-01 2.5329E-01 2.8543E-01 2.9607E-01 4.4565E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 3.40E-07 4.80E-07 8.83E-08 7.13E-08 6.73E-07 5.81E-08 4.59E-07
7.93E-08
res: 6.84E-08 1.02E-07 1.73E-06
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 7.16E-02 2.13E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.74E-01
res: 7.98E-11 6.64E-11 3.61E-12 2.44E-12 1.55E-09 7.87E-12 2.61E-10
3.89E-11
res: 1.34E-10 1.50E-10 4.66E-08
ene: -1.35E+00 -6.74E-01 -6.73E-01 -6.72E-01 7.16E-02 2.13E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7430E-01 -6.7252E-01 -6.7213E-01 7.1559E-02 2.1260E-01
2.3217E-01 2.4115E-01 2.7394E-01 2.9619E-01 4.7423E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 4.14E-07 5.29E-07 2.30E-07 2.30E-07 1.78E-06 4.59E-07 4.59E-07
4.31E-08
res: 4.31E-08 6.46E-07 9.66E-07
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 1.59E-01 1.74E-01 1.74E-01
2.97E-01
ene: 2.97E-01 3.21E-01 3.74E-01
res: 1.07E-10 4.91E-11 5.54E-12 5.54E-12 3.92E-09 2.84E-10 2.84E-10
2.66E-10
res: 2.66E-10 7.74E-10 4.66E-11
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 1.59E-01 1.74E-01 1.74E-01
2.97E-01
ene: 2.97E-01 3.21E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7524E-01 -6.7344E-01 -6.7344E-01 1.5929E-01 1.7351E-01
1.7351E-01 2.9679E-01 2.9679E-01 3.2120E-01 3.7434E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 4.13E-07 3.19E-07 4.99E-07 1.88E-07 7.08E-07 1.90E-06 4.22E-07
2.47E-09
res: 2.47E-09 5.55E-07 1.06E-06
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.68E-01 1.68E-01 1.72E-01
2.97E-01
ene: 2.97E-01 3.19E-01 3.85E-01
res: 1.06E-10 5.09E-12 4.96E-11 5.48E-12 3.02E-10 1.29E-08 1.56E-10
1.24E-12
res: 1.24E-12 3.03E-09 1.14E-10
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.73E-01 1.68E-01 1.68E-01 1.72E-01
2.97E-01
ene: 2.97E-01 3.19E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7467E-01 -6.7467E-01 -6.7286E-01 1.6777E-01 1.6777E-01
1.7174E-01 2.9670E-01 2.9670E-01 3.1918E-01 3.8499E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 3.70E-07 6.28E-07 1.55E-08 1.23E-08 1.13E-06 9.73E-07 1.92E-08
1.58E-07
res: 5.16E-08 4.92E-08 7.77E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.24E-01 1.63E-01 2.04E-01
2.78E-01
ene: 2.96E-01 3.28E-01 3.74E-01
res: 1.12E-10 4.14E-11 7.28E-13 4.91E-13 2.82E-09 7.21E-10 9.58E-12
1.15E-09
res: 2.41E-12 4.96E-12 1.32E-08
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.24E-01 1.63E-01 2.04E-01
2.78E-01
ene: 2.96E-01 3.28E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7800E-01 -6.7293E-01 -6.7040E-01 1.2424E-01 1.6262E-01
2.0358E-01 2.7795E-01 2.9637E-01 3.2814E-01 3.7398E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 3.73E-07 6.09E-07 1.11E-07 3.01E-08 1.10E-06 1.36E-06 1.58E-07
1.60E-07
res: 9.57E-08 3.71E-07 1.30E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.27E-01 1.68E-01 2.00E-01
2.76E-01
ene: 2.96E-01 3.32E-01 3.71E-01
res: 1.17E-10 4.59E-11 4.42E-12 1.36E-12 7.09E-10 1.31E-09 1.18E-10
1.92E-09
res: 8.33E-10 6.22E-09 4.53E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.27E-01 1.68E-01 2.00E-01
2.76E-01
ene: 2.96E-01 3.32E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7733E-01 -6.7346E-01 -6.7088E-01 1.2743E-01 1.6777E-01
2.0023E-01 2.7556E-01 2.9559E-01 3.3244E-01 3.7081E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 3.62E-07 6.20E-07 4.24E-08 2.92E-08 1.16E-06 1.40E-06 5.08E-08
2.21E-07
res: 1.52E-07 2.25E-07 9.15E-07
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.98E-01 3.24E-01 3.78E-01
res: 1.08E-10 4.36E-11 2.59E-12 8.51E-13 2.89E-09 5.27E-10 9.15E-12
5.35E-10
res: 2.06E-10 7.78E-10 2.20E-08
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.69E-01
ene: 2.98E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7767E-01 -6.7309E-01 -6.7078E-01 1.2139E-01 1.6744E-01
2.0797E-01 2.6937E-01 2.9751E-01 3.2388E-01 3.7819E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 3.76E-07 5.94E-07 2.18E-07 3.00E-08 1.13E-06 3.85E-07 7.79E-07
2.98E-08
res: 1.40E-07 4.84E-07 1.16E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.76E-01 1.94E-01
2.78E-01
ene: 2.92E-01 3.36E-01 3.72E-01
res: 1.10E-10 5.03E-11 5.25E-12 1.67E-12 3.35E-09 3.39E-10 2.16E-10
2.88E-10
res: 5.96E-11 5.46E-10 3.83E-09
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.27E-01 1.76E-01 1.94E-01
2.78E-01
ene: 2.92E-01 3.36E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7669E-01 -6.7403E-01 -6.7109E-01 1.2713E-01 1.7566E-01
1.9427E-01 2.7815E-01 2.9168E-01 3.3600E-01 3.7167E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 3.61E-07 5.98E-07 1.55E-07 3.31E-08 1.01E-06 7.26E-07 4.61E-07
1.24E-07
res: 1.55E-07 3.97E-07 1.38E-06
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.18E-01 1.78E-01 2.06E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.87E-01
res: 1.06E-10 4.89E-11 4.84E-12 1.08E-12 2.92E-10 3.93E-10 2.47E-10
1.61E-10
res: 2.76E-09 8.36E-09 8.09E-08
ene: -1.35E+00 -6.77E-01 -6.74E-01 -6.71E-01 1.18E-01 1.78E-01 2.06E-01
2.68E-01
ene: 2.92E-01 3.23E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7681E-01 -6.7366E-01 -6.7120E-01 1.1755E-01 1.7762E-01
2.0567E-01 2.6840E-01 2.9235E-01 3.2328E-01 3.8678E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 3.48E-07 6.00E-07 8.57E-08 5.38E-08 9.64E-07 1.22E-06 1.32E-07
3.02E-07
res: 1.83E-07 2.83E-07 1.29E-06
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.96E-01 3.13E-01 3.94E-01
res: 9.97E-11 5.39E-11 4.18E-12 1.32E-11 2.95E-09 1.11E-09 8.55E-11
2.85E-10
res: 1.11E-09 1.31E-09 3.35E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.96E-01 3.13E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7695E-01 -6.7325E-01 -6.7139E-01 1.1215E-01 1.7810E-01
2.1586E-01 2.5930E-01 2.9579E-01 3.1302E-01 3.9447E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 3.48E-07 5.84E-07 1.62E-07 5.14E-08 9.14E-07 2.02E-07 8.62E-07
7.06E-08
res: 2.31E-07 3.12E-07 1.42E-06
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.09E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.89E-01 3.11E-01 4.09E-01
res: 9.06E-11 6.05E-11 4.87E-12 1.98E-11 2.83E-09 7.25E-11 1.04E-10
4.65E-10
res: 2.38E-10 5.05E-10 4.47E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.09E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.89E-01 3.11E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7629E-01 -6.7364E-01 -6.7167E-01 1.0862E-01 1.8514E-01
2.1515E-01 2.5988E-01 2.8938E-01 3.1093E-01 4.0875E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 3.30E-07 5.65E-07 1.20E-07 9.07E-08 8.61E-07 6.24E-07 3.48E-07
4.09E-07
res: 2.22E-07 2.17E-07 1.64E-06
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.04E-01 1.89E-01 2.26E-01
2.50E-01
ene: 2.91E-01 3.00E-01 4.22E-01
res: 8.74E-11 5.59E-11 4.33E-12 2.37E-11 2.55E-09 4.96E-10 4.27E-11
6.54E-10
res: 1.59E-09 1.08E-09 7.67E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.04E-01 1.89E-01 2.26E-01
2.50E-01
ene: 2.91E-01 3.00E-01 4.22E-01
eigenvalues (hartree) for 11 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7600E-01 -6.7338E-01 -6.7217E-01 1.0355E-01 1.8871E-01
2.2615E-01 2.5020E-01 2.9117E-01 2.9955E-01 4.2193E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.158208 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.030 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.019 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.100 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.018 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.892 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.507 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.024 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 8924
Total charge density [el/Bohr^3]
, Maximum= 6.3947E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.4119E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00485 0.01020 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01020 1.01165 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99817 0.00000 0.00000 0.00337 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99817 0.00000 0.00000 0.00337
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99817 0.00000 0.00000
0.00337 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00337 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00337 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00337 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04283 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04283 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08186 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04283 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6361E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.4119E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 2 -37.005102271770 2.554E-05 2.350E-06 9.363E-04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0530186E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.972 0.285E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68357 -0.45823 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45823 0.12839 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02313 0.00000 0.00000 -0.05352 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02313 0.00000 0.00000 -0.05352
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02313 0.00000 0.00000
-0.05352 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05352 0.00000 0.00000 0.44417 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05352 0.00000 0.00000 0.44417
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05352 0.00000 0.00000
0.44417 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07472 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07472 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07467 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07472 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 2.02E-09 9.13E-11 5.01E-11 4.75E-11 2.89E-09 6.77E-10 1.34E-10
5.51E-11
res: 1.17E-09 1.95E-10 1.38E-08
ene: -1.35E+00 -6.70E-01 -6.70E-01 -6.70E-01 5.83E-03 2.40E-01 2.40E-01
2.44E-01
ene: 2.83E-01 2.83E-01 5.54E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3465E+00 -6.7030E-01 -6.7000E-01 -6.7000E-01 5.8279E-03 2.3964E-01
2.3964E-01 2.4355E-01 2.8338E-01 2.8338E-01 5.5431E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.94E-09 4.34E-10 1.16E-10 5.09E-11 3.08E-09 1.24E-10 7.45E-09
2.07E-10
res: 3.65E-09 4.40E-10 1.53E-08
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.01E-02 2.31E-01 2.32E-01
2.55E-01
ene: 2.77E-01 2.85E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3463E+00 -6.7175E-01 -6.7045E-01 -6.7000E-01 2.0071E-02 2.3124E-01
2.3201E-01 2.5490E-01 2.7703E-01 2.8454E-01 5.3579E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.04E-09 1.12E-09 1.36E-10 5.61E-11 3.48E-09 1.36E-08 1.29E-10
6.18E-10
res: 4.12E-10 8.68E-10 1.32E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 4.68E-02 2.13E-01 2.19E-01
2.75E-01
ene: 2.77E-01 2.87E-01 4.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7402E-01 -6.7124E-01 -6.7000E-01 4.6764E-02 2.1308E-01
2.1942E-01 2.7545E-01 2.7743E-01 2.8715E-01 4.7653E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 2.11E-09 1.61E-09 1.34E-10 5.75E-11 4.52E-09 1.40E-08 1.36E-10
3.21E-10
res: 1.52E-09 1.01E-09 1.01E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.18E-02 1.90E-01 2.09E-01
2.81E-01
ene: 2.91E-01 3.02E-01 4.15E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7626E-01 -6.7203E-01 -6.7000E-01 8.1758E-02 1.8986E-01
2.0908E-01 2.8111E-01 2.9135E-01 3.0224E-01 4.1548E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.13E-09 1.87E-09 7.78E-11 5.35E-11 7.90E-09 8.76E-09 1.38E-10
5.55E-10
res: 4.70E-10 1.52E-09 6.16E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.82E-01
ene: 2.95E-01 3.25E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7762E-01 -6.7252E-01 -6.7001E-01 1.1543E-01 1.6818E-01
2.0324E-01 2.8188E-01 2.9515E-01 3.2479E-01 3.7930E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.95E-09 1.95E-10 8.58E-11 6.00E-11 2.98E-09 1.25E-10 1.54E-09
7.70E-11
res: 5.75E-09 2.14E-10 1.90E-08
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 1.30E-02 2.37E-01 2.37E-01
2.48E-01
ene: 2.75E-01 2.87E-01 5.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3464E+00 -6.7092E-01 -6.7025E-01 -6.7011E-01 1.3026E-02 2.3650E-01
2.3715E-01 2.4789E-01 2.7530E-01 2.8676E-01 5.4634E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.82E-09 4.22E-10 2.18E-10 1.13E-10 3.22E-09 5.15E-10 7.21E-09
2.98E-10
res: 5.95E-10 3.77E-09 1.48E-08
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.70E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.33E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7249E-01 -6.7028E-01 -6.7028E-01 2.6991E-02 2.2635E-01
2.2635E-01 2.6230E-01 2.8122E-01 2.8122E-01 5.3282E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 1.98E-09 8.74E-10 1.35E-10 1.86E-10 3.44E-09 5.97E-10 5.69E-09
1.58E-09
res: 6.21E-10 1.66E-09 2.22E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 4.04E-02 2.18E-01 2.21E-01
2.72E-01
ene: 2.75E-01 2.88E-01 5.06E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7351E-01 -6.7081E-01 -6.7027E-01 4.0409E-02 2.1801E-01
2.2063E-01 2.7217E-01 2.7502E-01 2.8794E-01 5.0566E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.01E-09 1.12E-09 2.41E-10 1.00E-10 3.73E-09 1.01E-08 3.71E-10
1.02E-09
res: 1.73E-09 9.46E-10 1.28E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.33E-02 2.09E-01 2.14E-01
2.80E-01
ene: 2.84E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7446E-01 -6.7109E-01 -6.7031E-01 5.3268E-02 2.0922E-01
2.1367E-01 2.8011E-01 2.8389E-01 2.8712E-01 4.7622E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.11E-09 1.40E-09 2.42E-10 1.07E-10 4.07E-09 7.35E-09 1.84E-09
4.62E-10
res: 8.39E-10 2.86E-09 1.41E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.70E-01 7.14E-02 1.99E-01 2.09E-01
2.77E-01
ene: 2.92E-01 2.96E-01 4.40E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7541E-01 -6.7172E-01 -6.7038E-01 7.1414E-02 1.9874E-01
2.0913E-01 2.7737E-01 2.9218E-01 2.9629E-01 4.4044E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.14E-09 1.59E-09 2.25E-10 1.19E-10 4.86E-09 1.04E-08 3.58E-10
2.75E-10
res: 1.34E-09 3.13E-09 1.05E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.79E-02 1.88E-01 2.04E-01
2.83E-01
ene: 2.92E-01 3.10E-01 4.11E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7623E-01 -6.7208E-01 -6.7035E-01 8.7934E-02 1.8846E-01
2.0367E-01 2.8341E-01 2.9212E-01 3.0968E-01 4.1110E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 2.16E-09 1.72E-09 2.53E-10 1.16E-10 6.24E-09 9.74E-09 7.55E-10
8.13E-10
res: 5.97E-10 3.80E-09 1.06E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.07E-01 1.78E-01 2.01E-01
2.81E-01
ene: 2.95E-01 3.22E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7683E-01 -6.7259E-01 -6.7042E-01 1.0738E-01 1.7797E-01
2.0106E-01 2.8142E-01 2.9465E-01 3.2205E-01 3.8698E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.18E-09 1.81E-09 1.99E-10 1.27E-10 7.10E-09 9.55E-09 3.20E-10
6.66E-10
res: 2.94E-10 3.21E-09 8.66E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.22E-01 1.68E-01 1.98E-01
2.84E-01
ene: 2.96E-01 3.31E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7727E-01 -6.7273E-01 -6.7037E-01 1.2183E-01 1.6809E-01
1.9828E-01 2.8440E-01 2.9558E-01 3.3135E-01 3.7206E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.17E-09 1.82E-09 2.24E-10 1.23E-10 6.73E-09 6.97E-09 4.34E-10
1.11E-09
res: 2.46E-10 2.07E-09 9.86E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.31E-01 1.63E-01 1.98E-01
2.82E-01
ene: 2.96E-01 3.35E-01 3.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7735E-01 -6.7294E-01 -6.7043E-01 1.3105E-01 1.6251E-01
1.9811E-01 2.8169E-01 2.9632E-01 3.3537E-01 3.6648E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 1.99E-09 8.11E-10 1.35E-10 7.02E-11 3.27E-09 9.87E-09 7.03E-10
4.44E-10
res: 1.12E-09 9.93E-10 3.23E-08
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 3.37E-02 2.24E-01 2.26E-01
2.64E-01
ene: 2.70E-01 2.89E-01 5.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7283E-01 -6.7090E-01 -6.7015E-01 3.3749E-02 2.2405E-01
2.2633E-01 2.6384E-01 2.7007E-01 2.8938E-01 5.0941E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.82E-09 3.69E-10 1.58E-10 9.41E-11 3.15E-09 4.63E-09 1.86E-10
1.19E-10
res: 9.06E-09 3.63E-10 6.20E-08
ene: -1.35E+00 -6.72E-01 -6.71E-01 -6.70E-01 2.70E-02 2.33E-01 2.33E-01
2.54E-01
ene: 2.62E-01 2.92E-01 5.37E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3462E+00 -6.7188E-01 -6.7075E-01 -6.7050E-01 2.7018E-02 2.3288E-01
2.3340E-01 2.5449E-01 2.6151E-01 2.9209E-01 5.3659E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.34E-09 1.47E-09 1.86E-10 1.86E-10 4.21E-09 6.95E-10 6.95E-10
7.59E-10
res: 7.59E-10 4.81E-09 7.51E-09
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 6.58E-02 2.04E-01 2.04E-01
2.86E-01
ene: 2.86E-01 2.96E-01 4.68E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7513E-01 -6.7091E-01 -6.7091E-01 6.5769E-02 2.0442E-01
2.0442E-01 2.8601E-01 2.8601E-01 2.9577E-01 4.6753E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.24E-09 1.53E-09 3.05E-10 1.74E-10 4.92E-09 1.03E-09 3.16E-09
4.70E-10
res: 7.53E-10 4.73E-09 9.38E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.33E-02 1.94E-01 2.01E-01
2.83E-01
ene: 2.92E-01 3.09E-01 4.27E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7580E-01 -6.7173E-01 -6.7077E-01 8.3273E-02 1.9412E-01
2.0070E-01 2.8345E-01 2.9205E-01 3.0869E-01 4.2748E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.21E-09 1.61E-09 4.58E-10 1.23E-10 6.02E-09 1.30E-09 4.84E-09
2.24E-10
res: 5.90E-10 4.69E-09 9.34E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.04E-01 1.84E-01 1.98E-01
2.80E-01
ene: 2.94E-01 3.22E-01 3.94E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7627E-01 -6.7272E-01 -6.7074E-01 1.0434E-01 1.8432E-01
1.9804E-01 2.8033E-01 2.9425E-01 3.2188E-01 3.9450E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.27E-09 1.62E-09 3.44E-10 2.34E-10 5.80E-09 3.99E-09 6.82E-10
3.38E-10
res: 8.33E-10 5.55E-09 1.11E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 9.95E-02 1.87E-01 1.95E-01
2.88E-01
ene: 2.93E-01 3.22E-01 4.00E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7620E-01 -6.7207E-01 -6.7100E-01 9.9546E-02 1.8671E-01
1.9496E-01 2.8784E-01 2.9284E-01 3.2201E-01 3.9974E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.26E-09 1.66E-09 4.57E-10 2.04E-10 7.20E-09 4.68E-09 1.78E-09
4.08E-10
res: 4.74E-10 5.68E-09 1.15E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.19E-01 1.78E-01 1.92E-01
2.87E-01
ene: 2.95E-01 3.34E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7647E-01 -6.7284E-01 -6.7095E-01 1.1852E-01 1.7761E-01
1.9223E-01 2.8685E-01 2.9496E-01 3.3432E-01 3.7351E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.22E-09 1.65E-09 6.25E-10 1.48E-10 8.11E-09 6.74E-09 2.91E-09
5.23E-10
res: 4.40E-10 5.03E-09 1.15E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.94E-01 3.46E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7648E-01 -6.7376E-01 -6.7087E-01 1.3817E-01 1.6899E-01
1.8903E-01 2.8428E-01 2.9446E-01 3.4605E-01 3.5676E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 2.27E-09 1.70E-09 4.20E-10 2.64E-10 6.81E-09 8.67E-09 6.36E-10
7.34E-10
res: 1.24E-10 5.40E-09 9.20E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.33E-01 1.69E-01 1.90E-01
2.89E-01
ene: 2.96E-01 3.43E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7662E-01 -6.7304E-01 -6.7106E-01 1.3338E-01 1.6867E-01
1.9021E-01 2.8889E-01 2.9620E-01 3.4349E-01 3.5733E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 2.26E-09 1.69E-09 4.96E-10 2.24E-10 4.11E-09 1.07E-08 8.94E-10
9.05E-10
res: 1.07E-10 4.69E-09 8.46E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.43E-01 1.63E-01 1.89E-01
2.87E-01
ene: 2.96E-01 3.48E-01 3.51E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7661E-01 -6.7341E-01 -6.7099E-01 1.4333E-01 1.6281E-01
1.8914E-01 2.8745E-01 2.9630E-01 3.4810E-01 3.5134E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.08E-09 1.38E-09 1.50E-10 7.12E-11 3.73E-09 1.29E-08 3.20E-10
6.08E-10
res: 7.75E-10 9.60E-10 1.42E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.70E-01 6.52E-02 2.02E-01 2.15E-01
2.74E-01
ene: 2.88E-01 2.92E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7518E-01 -6.7173E-01 -6.7014E-01 6.5178E-02 2.0168E-01
2.1497E-01 2.7372E-01 2.8821E-01 2.9216E-01 4.4395E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.10E-09 1.22E-09 2.18E-10 1.19E-10 3.82E-09 8.36E-10 5.22E-09
4.09E-10
res: 2.29E-09 5.71E-10 1.20E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.70E-01 5.95E-02 2.08E-01 2.17E-01
2.68E-01
ene: 2.83E-01 2.94E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7456E-01 -6.7155E-01 -6.7047E-01 5.9476E-02 2.0782E-01
2.1693E-01 2.6766E-01 2.8325E-01 2.9394E-01 4.6607E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.06E-09 1.14E-09 1.67E-10 1.12E-10 3.61E-09 7.79E-09 1.24E-09
5.51E-10
res: 7.12E-10 4.76E-10 2.59E-08
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.71E-01 5.32E-02 2.14E-01 2.23E-01
2.60E-01
ene: 2.74E-01 2.95E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7399E-01 -6.7153E-01 -6.7055E-01 5.3228E-02 2.1408E-01
2.2344E-01 2.6049E-01 2.7427E-01 2.9489E-01 4.7572E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.09E-09 9.94E-10 1.63E-10 1.61E-10 3.59E-09 5.91E-10 2.69E-09
4.02E-10
res: 4.02E-10 3.29E-10 9.90E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 4.70E-02 2.26E-01 2.32E-01
2.47E-01
ene: 2.63E-01 2.97E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7298E-01 -6.7143E-01 -6.7111E-01 4.6984E-02 2.2607E-01
2.3161E-01 2.4740E-01 2.6338E-01 2.9654E-01 5.0409E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.35E-09 1.64E-09 3.96E-10 3.96E-10 7.43E-09 1.14E-09 1.14E-09
3.12E-10
res: 3.12E-10 6.18E-09 6.70E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 1.15E-01 1.85E-01 1.85E-01
2.93E-01
ene: 2.93E-01 3.36E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7618E-01 -6.7192E-01 -6.7192E-01 1.1513E-01 1.8545E-01
1.8545E-01 2.9285E-01 2.9285E-01 3.3578E-01 3.7735E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.33E-09 1.61E-09 6.00E-10 3.41E-10 9.59E-09 1.59E-09 2.64E-09
1.43E-10
res: 3.27E-10 6.28E-09 7.52E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.33E-01 1.77E-01 1.84E-01
2.92E-01
ene: 2.96E-01 3.48E-01 3.54E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7609E-01 -6.7301E-01 -6.7162E-01 1.3269E-01 1.7688E-01
1.8384E-01 2.9213E-01 2.9551E-01 3.4821E-01 3.5396E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.29E-09 1.54E-09 8.32E-10 2.45E-10 1.14E-08 1.96E-09 5.89E-09
1.06E-10
res: 3.66E-10 5.96E-09 7.38E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.50E-01 1.70E-01 1.79E-01
2.91E-01
ene: 2.95E-01 3.41E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7581E-01 -6.7417E-01 -6.7128E-01 1.5037E-01 1.7014E-01
1.7881E-01 2.9124E-01 2.9470E-01 3.4053E-01 3.6030E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.23E-09 1.09E-09 1.41E-09 1.59E-10 3.08E-09 1.65E-08 3.66E-09
2.00E-10
res: 2.29E-10 4.80E-09 8.52E-09
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.40E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7529E-01 -6.7529E-01 -6.7101E-01 1.6542E-01 1.6542E-01
1.7028E-01 2.9111E-01 2.9111E-01 3.3972E-01 3.7487E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.35E-09 1.56E-09 6.34E-10 4.55E-10 1.06E-08 5.37E-09 1.16E-09
3.65E-10
res: 4.26E-11 8.02E-09 7.29E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.47E-01 1.71E-01 1.81E-01
2.94E-01
ene: 2.97E-01 3.37E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7579E-01 -6.7328E-01 -6.7203E-01 1.4720E-01 1.7085E-01
1.8138E-01 2.9390E-01 2.9674E-01 3.3734E-01 3.5927E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.33E-09 1.52E-09 7.75E-10 3.76E-10 2.55E-09 1.36E-08 1.55E-09
4.34E-10
res: 4.53E-11 6.93E-09 7.48E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.93E-01
ene: 2.97E-01 3.32E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7559E-01 -6.7392E-01 -6.7177E-01 1.5813E-01 1.6436E-01
1.7930E-01 2.9340E-01 2.9658E-01 3.3230E-01 3.6515E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.11E-09 1.76E-09 1.26E-10 7.09E-11 6.36E-09 1.26E-08 2.11E-10
1.18E-09
res: 8.00E-10 1.54E-09 8.74E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.01E-01 1.78E-01 2.07E-01
2.78E-01
ene: 2.95E-01 3.15E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7704E-01 -6.7241E-01 -6.7014E-01 1.0132E-01 1.7845E-01
2.0671E-01 2.7810E-01 2.9460E-01 3.1480E-01 3.9323E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.13E-09 1.57E-09 3.25E-10 9.64E-11 5.04E-09 5.65E-09 3.09E-09
5.65E-10
res: 5.86E-10 3.31E-09 1.39E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 9.35E-02 1.88E-01 2.07E-01
2.73E-01
ene: 2.94E-01 3.10E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7615E-01 -6.7252E-01 -6.7059E-01 9.3483E-02 1.8805E-01
2.0696E-01 2.7260E-01 2.9419E-01 3.0962E-01 4.0973E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.07E-09 1.57E-09 1.86E-10 1.08E-10 4.60E-09 1.14E-08 5.99E-10
1.44E-09
res: 4.65E-10 1.33E-09 1.33E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 8.76E-02 1.90E-01 2.14E-01
2.67E-01
ene: 2.95E-01 3.01E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7611E-01 -6.7234E-01 -6.7054E-01 8.7635E-02 1.9003E-01
2.1378E-01 2.6720E-01 2.9498E-01 3.0119E-01 4.1611E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 2.10E-09 1.43E-09 3.22E-10 1.08E-10 4.40E-09 9.19E-10 6.10E-09
2.30E-10
res: 1.73E-09 1.44E-09 1.11E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 8.29E-02 1.97E-01 2.16E-01
2.62E-01
ene: 2.92E-01 2.99E-01 4.33E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7545E-01 -6.7243E-01 -6.7087E-01 8.2881E-02 1.9668E-01
2.1553E-01 2.6184E-01 2.9195E-01 2.9886E-01 4.3343E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.04E-09 1.36E-09 2.31E-10 1.61E-10 4.04E-09 6.36E-09 1.79E-09
1.65E-09
res: 1.09E-09 4.26E-10 1.62E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 7.72E-02 2.02E-01 2.23E-01
2.53E-01
ene: 2.86E-01 2.96E-01 4.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7501E-01 -6.7229E-01 -6.7117E-01 7.7192E-02 2.0211E-01
2.2338E-01 2.5345E-01 2.8562E-01 2.9626E-01 4.4575E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.04E-09 1.21E-09 2.41E-10 2.15E-10 4.29E-09 4.99E-10 3.69E-09
3.65E-10
res: 5.16E-10 5.56E-10 1.38E-08
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 7.16E-02 2.13E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.96E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7404E-01 -6.7226E-01 -6.7187E-01 7.1593E-02 2.1272E-01
2.3232E-01 2.4130E-01 2.7413E-01 2.9639E-01 4.7429E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.37E-09 1.42E-09 6.92E-10 6.92E-10 1.42E-08 1.75E-09 1.75E-09
2.22E-11
res: 2.22E-11 3.67E-09 9.14E-09
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 1.59E-01 1.74E-01 1.74E-01
2.97E-01
ene: 2.97E-01 3.21E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7499E-01 -6.7319E-01 -6.7319E-01 1.5935E-01 1.7360E-01
1.7360E-01 2.9700E-01 2.9700E-01 3.2130E-01 3.7451E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.37E-09 9.77E-10 1.30E-09 5.60E-10 2.36E-09 1.70E-08 1.73E-09
2.30E-11
res: 2.29E-11 3.51E-09 1.01E-08
ene: -1.35E+00 -6.74E-01 -6.74E-01 -6.73E-01 1.68E-01 1.68E-01 1.72E-01
2.97E-01
ene: 2.97E-01 3.19E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7441E-01 -6.7441E-01 -6.7260E-01 1.6784E-01 1.6784E-01
1.7183E-01 2.9690E-01 2.9690E-01 3.1927E-01 3.8516E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.11E-09 1.89E-09 7.44E-11 7.04E-11 8.41E-09 4.44E-09 1.72E-10
1.18E-09
res: 4.24E-10 3.75E-10 5.95E-09
ene: -1.35E+00 -6.78E-01 -6.73E-01 -6.70E-01 1.24E-01 1.63E-01 2.04E-01
2.78E-01
ene: 2.97E-01 3.28E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7775E-01 -6.7267E-01 -6.7014E-01 1.2432E-01 1.6264E-01
2.0372E-01 2.7813E-01 2.9658E-01 3.2836E-01 3.7417E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 2.13E-09 1.76E-09 3.31E-10 1.12E-10 7.30E-09 9.51E-09 1.14E-09
1.21E-09
res: 6.68E-10 3.75E-09 1.28E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.27E-01 1.68E-01 2.00E-01
2.76E-01
ene: 2.96E-01 3.33E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7708E-01 -6.7321E-01 -6.7062E-01 1.2749E-01 1.6782E-01
2.0037E-01 2.7574E-01 2.9579E-01 3.3265E-01 3.7098E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.07E-09 1.81E-09 1.36E-10 1.16E-10 7.89E-09 1.01E-08 3.43E-10
1.63E-09
res: 1.16E-09 1.87E-09 7.41E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.21E-01 1.67E-01 2.08E-01
2.70E-01
ene: 2.98E-01 3.24E-01 3.78E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7741E-01 -6.7284E-01 -6.7052E-01 1.2145E-01 1.6748E-01
2.0811E-01 2.6954E-01 2.9770E-01 3.2410E-01 3.7837E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.16E-09 1.63E-09 6.33E-10 9.96E-11 8.12E-09 1.45E-09 6.88E-09
1.40E-10
res: 8.24E-10 4.54E-09 8.18E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.27E-01 1.76E-01 1.94E-01
2.78E-01
ene: 2.92E-01 3.36E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7643E-01 -6.7378E-01 -6.7083E-01 1.2718E-01 1.7575E-01
1.9438E-01 2.7834E-01 2.9188E-01 3.3619E-01 3.7179E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.07E-09 1.64E-09 4.43E-10 1.12E-10 6.68E-09 5.31E-09 4.01E-09
8.63E-10
res: 9.43E-10 3.64E-09 1.35E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.18E-01 1.78E-01 2.06E-01
2.69E-01
ene: 2.93E-01 3.23E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7656E-01 -6.7340E-01 -6.7095E-01 1.1760E-01 1.7770E-01
2.0580E-01 2.6857E-01 2.9254E-01 3.2348E-01 3.8692E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 2.00E-09 1.67E-09 2.35E-10 1.78E-10 6.05E-09 1.02E-08 9.17E-10
2.35E-09
res: 1.22E-09 2.17E-09 1.06E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.71E-01 1.12E-01 1.78E-01 2.16E-01
2.59E-01
ene: 2.96E-01 3.13E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7669E-01 -6.7300E-01 -6.7113E-01 1.1219E-01 1.7818E-01
2.1601E-01 2.5946E-01 2.9597E-01 3.1323E-01 3.9462E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 2.01E-09 1.54E-09 4.47E-10 1.54E-10 5.83E-09 8.82E-10 7.73E-09
3.16E-10
res: 1.44E-09 2.61E-09 1.05E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.09E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.90E-01 3.11E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7603E-01 -6.7339E-01 -6.7142E-01 1.0866E-01 1.8524E-01
2.1528E-01 2.6004E-01 2.8957E-01 3.1113E-01 4.0887E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 1.91E-09 1.48E-09 3.17E-10 2.53E-10 5.19E-09 5.60E-09 2.70E-09
3.24E-09
res: 1.39E-09 1.59E-09 1.32E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.04E-01 1.89E-01 2.26E-01
2.50E-01
ene: 2.91E-01 3.00E-01 4.22E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7575E-01 -6.7312E-01 -6.7191E-01 1.0359E-01 1.8881E-01
2.2630E-01 2.5035E-01 2.9135E-01 2.9975E-01 4.2206E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.158275 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.031 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.020 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.100 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.018 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.889 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.509 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.026 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 9298
Total charge density [el/Bohr^3]
, Maximum= 6.3948E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.4121E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00483 0.01026 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01026 1.01139 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99803 0.00000 0.00000 0.00326 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99803 0.00000 0.00000 0.00326
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99803 0.00000 0.00000
0.00326 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00326 0.00000 0.00000 0.00484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00326 0.00000 0.00000 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00326 0.00000 0.00000
0.00484 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04275 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04275 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08172 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04275 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6361E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.4121E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 3 -37.005100693733 1.578E-06 2.629E-07 1.696E-04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0524319E-01 hartree

Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.62 -0.614
-0.715E-02

****** TOTAL Dij in Ha (atom 1) *****
1.68354 -0.45823 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45823 0.12839 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05355 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05355
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000
-0.05355 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05355 0.00000 0.00000 0.44420 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05355 0.00000 0.00000 0.44420
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05355 0.00000 0.00000
0.44420 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07469 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07469 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07469 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 2.10E-09 9.27E-11 3.94E-11 3.29E-11 2.77E-09 1.48E-10 5.41E-10
5.11E-11
res: 7.25E-10 4.22E-10 5.88E-09
ene: -1.35E+00 -6.70E-01 -6.70E-01 -6.70E-01 5.86E-03 2.40E-01 2.40E-01
2.44E-01
ene: 2.84E-01 2.84E-01 5.54E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7005E-01 -6.6975E-01 -6.6975E-01 5.8556E-03 2.3980E-01
2.3980E-01 2.4372E-01 2.8355E-01 2.8355E-01 5.5432E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 2.04E-09 6.87E-10 1.76E-10 3.79E-11 3.02E-09 1.02E-10 6.35E-09
2.11E-10
res: 3.07E-09 4.01E-10 1.24E-08
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.01E-02 2.31E-01 2.32E-01
2.55E-01
ene: 2.77E-01 2.85E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7150E-01 -6.7020E-01 -6.6975E-01 2.0099E-02 2.3139E-01
2.3215E-01 2.5507E-01 2.7719E-01 2.8471E-01 5.3585E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.21E-09 1.82E-09 1.95E-10 4.61E-11 3.44E-09 1.12E-08 1.03E-10
5.91E-10
res: 3.47E-10 8.77E-10 1.13E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 4.68E-02 2.13E-01 2.20E-01
2.76E-01
ene: 2.78E-01 2.87E-01 4.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7378E-01 -6.7099E-01 -6.6976E-01 4.6794E-02 2.1319E-01
2.1956E-01 2.7562E-01 2.7760E-01 2.8732E-01 4.7663E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 2.33E-09 2.45E-09 1.90E-10 4.83E-11 4.68E-09 1.20E-08 1.07E-10
3.14E-10
res: 1.53E-09 1.05E-09 8.87E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.18E-02 1.90E-01 2.09E-01
2.81E-01
ene: 2.92E-01 3.02E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7601E-01 -6.7178E-01 -6.6975E-01 8.1791E-02 1.8994E-01
2.0921E-01 2.8129E-01 2.9153E-01 3.0243E-01 4.1561E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.39E-09 2.75E-09 8.53E-11 4.17E-11 7.24E-09 8.68E-09 1.09E-10
5.79E-10
res: 4.04E-10 1.52E-09 6.07E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.82E-01
ene: 2.95E-01 3.25E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7738E-01 -6.7227E-01 -6.6976E-01 1.1548E-01 1.6822E-01
2.0337E-01 2.8205E-01 2.9534E-01 3.2499E-01 3.7946E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 2.04E-09 2.35E-10 1.13E-10 5.06E-11 2.90E-09 1.10E-10 1.33E-09
7.84E-11
res: 5.11E-09 1.83E-10 1.32E-08
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 1.31E-02 2.37E-01 2.37E-01
2.48E-01
ene: 2.75E-01 2.87E-01 5.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7068E-01 -6.7001E-01 -6.6986E-01 1.3054E-02 2.3666E-01
2.3730E-01 2.4805E-01 2.7545E-01 2.8693E-01 5.4638E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.89E-09 5.64E-10 4.03E-10 1.86E-10 3.20E-09 2.84E-10 6.47E-09
3.16E-10
res: 4.91E-10 3.45E-09 1.22E-08
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.70E-02 2.26E-01 2.26E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.33E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7224E-01 -6.7003E-01 -6.7003E-01 2.7020E-02 2.2649E-01
2.2649E-01 2.6247E-01 2.8138E-01 2.8138E-01 5.3288E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 2.12E-09 1.43E-09 1.77E-10 3.19E-10 3.38E-09 5.43E-10 4.76E-09
1.46E-09
res: 5.10E-10 1.42E-09 1.62E-08
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 4.04E-02 2.18E-01 2.21E-01
2.72E-01
ene: 2.75E-01 2.88E-01 5.06E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7326E-01 -6.7056E-01 -6.7002E-01 4.0438E-02 2.1814E-01
2.2077E-01 2.7234E-01 2.7518E-01 2.8811E-01 5.0573E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.18E-09 1.83E-09 3.89E-10 1.17E-10 3.67E-09 8.27E-09 3.35E-10
8.37E-10
res: 1.64E-09 9.08E-10 1.12E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.33E-02 2.09E-01 2.14E-01
2.80E-01
ene: 2.84E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7421E-01 -6.7084E-01 -6.7007E-01 5.3297E-02 2.0934E-01
2.1380E-01 2.8028E-01 2.8406E-01 2.8729E-01 4.7632E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.33E-09 2.23E-09 3.52E-10 1.29E-10 4.15E-09 6.06E-09 1.54E-09
4.14E-10
res: 8.35E-10 2.61E-09 1.82E-08
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.70E-01 7.14E-02 1.99E-01 2.09E-01
2.78E-01
ene: 2.92E-01 2.96E-01 4.41E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7516E-01 -6.7147E-01 -6.7013E-01 7.1445E-02 1.9884E-01
2.0926E-01 2.7754E-01 2.9236E-01 2.9646E-01 4.4055E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.39E-09 2.47E-09 3.22E-10 1.46E-10 4.95E-09 8.77E-09 3.50E-10
2.79E-10
res: 1.32E-09 2.96E-09 9.86E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.80E-02 1.89E-01 2.04E-01
2.84E-01
ene: 2.92E-01 3.10E-01 4.11E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7598E-01 -6.7183E-01 -6.7010E-01 8.7968E-02 1.8855E-01
2.0379E-01 2.8359E-01 2.9230E-01 3.0986E-01 4.1122E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 2.42E-09 2.60E-09 3.62E-10 1.40E-10 6.55E-09 8.56E-09 6.92E-10
8.24E-10
res: 5.96E-10 3.69E-09 1.22E-08
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.07E-01 1.78E-01 2.01E-01
2.82E-01
ene: 2.95E-01 3.22E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7658E-01 -6.7235E-01 -6.7017E-01 1.0742E-01 1.7804E-01
2.0118E-01 2.8159E-01 2.9484E-01 3.2224E-01 3.8712E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.45E-09 2.68E-09 2.74E-10 1.58E-10 6.87E-09 9.24E-09 3.39E-10
7.22E-10
res: 2.77E-10 3.16E-09 8.44E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.22E-01 1.68E-01 1.98E-01
2.85E-01
ene: 2.96E-01 3.32E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7702E-01 -6.7248E-01 -6.7012E-01 1.2188E-01 1.6813E-01
1.9840E-01 2.8458E-01 2.9576E-01 3.3155E-01 3.7221E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.44E-09 2.70E-09 3.10E-10 1.51E-10 6.54E-09 7.20E-09 4.53E-10
1.18E-09
res: 2.12E-10 1.68E-09 9.41E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.31E-01 1.63E-01 1.98E-01
2.82E-01
ene: 2.97E-01 3.36E-01 3.67E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7711E-01 -6.7270E-01 -6.7018E-01 1.3112E-01 1.6254E-01
1.9823E-01 2.8186E-01 2.9651E-01 3.3557E-01 3.6663E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 2.13E-09 1.36E-09 1.98E-10 6.77E-11 3.21E-09 8.17E-09 5.94E-10
4.32E-10
res: 9.40E-10 8.93E-10 2.56E-08
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 3.38E-02 2.24E-01 2.26E-01
2.64E-01
ene: 2.70E-01 2.90E-01 5.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7259E-01 -6.7065E-01 -6.6990E-01 3.3777E-02 2.2418E-01
2.2648E-01 2.6401E-01 2.7023E-01 2.8956E-01 5.0949E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.89E-09 4.76E-10 2.66E-10 1.05E-10 3.15E-09 3.96E-09 1.92E-10
1.19E-10
res: 7.64E-09 3.46E-10 1.03E-07
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.70E-02 2.33E-01 2.34E-01
2.55E-01
ene: 2.62E-01 2.92E-01 5.37E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7163E-01 -6.7050E-01 -6.7025E-01 2.7047E-02 2.3302E-01
2.3355E-01 2.5465E-01 2.6166E-01 2.9227E-01 5.3665E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.58E-09 2.49E-09 2.53E-10 2.53E-10 3.99E-09 6.73E-10 6.73E-10
6.77E-10
res: 6.77E-10 4.25E-09 7.63E-09
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 6.58E-02 2.05E-01 2.05E-01
2.86E-01
ene: 2.86E-01 2.96E-01 4.68E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7488E-01 -6.7066E-01 -6.7066E-01 6.5799E-02 2.0454E-01
2.0454E-01 2.8619E-01 2.8619E-01 2.9594E-01 4.6761E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.49E-09 2.45E-09 4.41E-10 2.35E-10 4.71E-09 1.09E-09 2.64E-09
4.30E-10
res: 7.16E-10 4.28E-09 8.68E-09
ene: -1.35E+00 -6.76E-01 -6.71E-01 -6.71E-01 8.33E-02 1.94E-01 2.01E-01
2.84E-01
ene: 2.92E-01 3.09E-01 4.28E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7555E-01 -6.7149E-01 -6.7052E-01 8.3305E-02 1.9422E-01
2.0082E-01 2.8363E-01 2.9223E-01 3.0886E-01 4.2758E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.47E-09 2.50E-09 6.74E-10 1.53E-10 5.89E-09 1.51E-09 4.00E-09
2.14E-10
res: 6.17E-10 4.09E-09 8.58E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 1.04E-01 1.84E-01 1.98E-01
2.81E-01
ene: 2.94E-01 3.22E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7603E-01 -6.7247E-01 -6.7049E-01 1.0438E-01 1.8441E-01
1.9815E-01 2.8051E-01 2.9443E-01 3.2205E-01 3.9460E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.54E-09 2.54E-09 4.96E-10 3.26E-10 5.68E-09 3.59E-09 7.32E-10
3.49E-10
res: 7.81E-10 5.20E-09 1.18E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 9.96E-02 1.87E-01 1.95E-01
2.88E-01
ene: 2.93E-01 3.22E-01 4.00E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7596E-01 -6.7182E-01 -6.7076E-01 9.9581E-02 1.8680E-01
1.9508E-01 2.8802E-01 2.9302E-01 3.2219E-01 3.9984E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.53E-09 2.55E-09 6.70E-10 2.81E-10 6.99E-09 4.43E-09 1.62E-09
4.38E-10
res: 4.79E-10 5.56E-09 1.16E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.19E-01 1.78E-01 1.92E-01
2.87E-01
ene: 2.95E-01 3.34E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7622E-01 -6.7260E-01 -6.7070E-01 1.1856E-01 1.7768E-01
1.9233E-01 2.8702E-01 2.9515E-01 3.3450E-01 3.7362E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.50E-09 2.52E-09 9.24E-10 2.00E-10 7.63E-09 6.30E-09 2.58E-09
5.39E-10
res: 4.73E-10 4.46E-09 1.37E-08
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.95E-01 3.46E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7623E-01 -6.7351E-01 -6.7062E-01 1.3822E-01 1.6905E-01
1.8913E-01 2.8445E-01 2.9464E-01 3.4624E-01 3.5688E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 2.56E-09 2.56E-09 6.17E-10 3.71E-10 7.17E-09 8.20E-09 7.43E-10
8.07E-10
res: 1.35E-10 5.47E-09 8.72E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.33E-01 1.69E-01 1.90E-01
2.89E-01
ene: 2.96E-01 3.44E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7637E-01 -6.7279E-01 -6.7082E-01 1.3343E-01 1.6873E-01
1.9032E-01 2.8907E-01 2.9639E-01 3.4367E-01 3.5745E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 2.55E-09 2.54E-09 7.30E-10 3.12E-10 4.34E-09 1.05E-08 9.85E-10
1.01E-09
res: 9.55E-11 3.82E-09 8.69E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.43E-01 1.63E-01 1.89E-01
2.88E-01
ene: 2.96E-01 3.48E-01 3.51E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7636E-01 -6.7316E-01 -6.7075E-01 1.4340E-01 1.6285E-01
1.8925E-01 2.8763E-01 2.9648E-01 3.4829E-01 3.5146E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.28E-09 2.18E-09 2.17E-10 6.85E-11 3.89E-09 1.09E-08 2.69E-10
5.54E-10
res: 7.87E-10 9.58E-10 1.52E-08
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.70E-01 6.52E-02 2.02E-01 2.15E-01
2.74E-01
ene: 2.88E-01 2.92E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7493E-01 -6.7148E-01 -6.6989E-01 6.5209E-02 2.0178E-01
2.1511E-01 2.7388E-01 2.8839E-01 2.9234E-01 4.4406E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.29E-09 1.97E-09 3.10E-10 1.55E-10 3.72E-09 8.09E-10 4.36E-09
3.43E-10
res: 2.08E-09 4.96E-10 1.03E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.95E-02 2.08E-01 2.17E-01
2.68E-01
ene: 2.83E-01 2.94E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7432E-01 -6.7130E-01 -6.7022E-01 5.9506E-02 2.0793E-01
2.1706E-01 2.6782E-01 2.8342E-01 2.9412E-01 4.6614E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.24E-09 1.85E-09 2.41E-10 1.31E-10 3.53E-09 6.43E-09 1.07E-09
4.64E-10
res: 6.82E-10 4.28E-10 3.27E-08
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.33E-02 2.14E-01 2.24E-01
2.61E-01
ene: 2.74E-01 2.95E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7374E-01 -6.7128E-01 -6.7031E-01 5.3257E-02 2.1419E-01
2.2358E-01 2.6064E-01 2.7444E-01 2.9507E-01 4.7580E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.26E-09 1.66E-09 2.30E-10 2.15E-10 3.44E-09 5.44E-10 2.34E-09
3.25E-10
res: 3.68E-10 2.71E-10 1.26E-08
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 4.70E-02 2.26E-01 2.32E-01
2.48E-01
ene: 2.64E-01 2.97E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7273E-01 -6.7118E-01 -6.7086E-01 4.7013E-02 2.2619E-01
2.3175E-01 2.4754E-01 2.6355E-01 2.9672E-01 5.0413E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.62E-09 2.56E-09 5.74E-10 5.74E-10 7.02E-09 1.31E-09 1.31E-09
3.39E-10
res: 3.39E-10 5.34E-09 6.79E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 1.15E-01 1.86E-01 1.86E-01
2.93E-01
ene: 2.93E-01 3.36E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7594E-01 -6.7167E-01 -6.7167E-01 1.1517E-01 1.8555E-01
1.8555E-01 2.9303E-01 2.9303E-01 3.3595E-01 3.7743E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.61E-09 2.48E-09 8.79E-10 4.90E-10 8.83E-09 1.95E-09 2.51E-09
1.65E-10
res: 3.51E-10 5.30E-09 7.09E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.33E-01 1.77E-01 1.84E-01
2.92E-01
ene: 2.96E-01 3.48E-01 3.54E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7585E-01 -6.7276E-01 -6.7138E-01 1.3273E-01 1.7696E-01
1.8393E-01 2.9231E-01 2.9570E-01 3.4839E-01 3.5405E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.57E-09 2.38E-09 1.22E-09 3.50E-10 1.01E-08 2.54E-09 5.17E-09
1.05E-10
res: 3.91E-10 6.01E-09 6.10E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.50E-01 1.70E-01 1.79E-01
2.91E-01
ene: 2.95E-01 3.41E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7557E-01 -6.7392E-01 -6.7104E-01 1.5042E-01 1.7021E-01
1.7889E-01 2.9142E-01 2.9488E-01 3.4063E-01 3.6047E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.51E-09 1.74E-09 2.10E-09 2.27E-10 3.09E-09 1.35E-08 3.55E-09
2.04E-10
res: 3.38E-10 4.98E-09 7.06E-09
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.40E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7505E-01 -6.7505E-01 -6.7076E-01 1.6548E-01 1.6548E-01
1.7038E-01 2.9129E-01 2.9129E-01 3.3983E-01 3.7503E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 2.63E-09 2.39E-09 9.35E-10 6.60E-10 9.45E-09 5.23E-09 1.43E-09
4.29E-10
res: 5.08E-11 7.39E-09 6.11E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.47E-01 1.71E-01 1.81E-01
2.94E-01
ene: 2.97E-01 3.37E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7554E-01 -6.7303E-01 -6.7178E-01 1.4725E-01 1.7092E-01
1.8147E-01 2.9409E-01 2.9693E-01 3.3743E-01 3.5944E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 2.62E-09 2.32E-09 1.14E-09 5.46E-10 3.05E-09 1.38E-08 1.78E-09
4.88E-10
res: 4.14E-11 6.45E-09 6.10E-09
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.72E-01 1.58E-01 1.64E-01 1.79E-01
2.94E-01
ene: 2.97E-01 3.32E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7535E-01 -6.7368E-01 -6.7152E-01 1.5820E-01 1.6441E-01
1.7939E-01 2.9358E-01 2.9677E-01 3.3239E-01 3.6532E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.36E-09 2.63E-09 1.73E-10 6.72E-11 6.22E-09 1.09E-08 1.79E-10
1.16E-09
res: 7.72E-10 1.61E-09 8.76E-09
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.01E-01 1.79E-01 2.07E-01
2.78E-01
ene: 2.95E-01 3.15E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7680E-01 -6.7216E-01 -6.6989E-01 1.0136E-01 1.7851E-01
2.0684E-01 2.7826E-01 2.9478E-01 3.1500E-01 3.9338E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.37E-09 2.44E-09 4.78E-10 1.09E-10 5.10E-09 4.85E-09 2.59E-09
5.21E-10
res: 6.27E-10 3.01E-09 1.90E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 9.35E-02 1.88E-01 2.07E-01
2.73E-01
ene: 2.94E-01 3.10E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7591E-01 -6.7228E-01 -6.7034E-01 9.3517E-02 1.8814E-01
2.0708E-01 2.7277E-01 2.9437E-01 3.0980E-01 4.0985E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.30E-09 2.41E-09 2.73E-10 1.22E-10 4.75E-09 9.52E-09 5.29E-10
1.29E-09
res: 4.87E-10 1.31E-09 1.52E-08
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.77E-02 1.90E-01 2.14E-01
2.67E-01
ene: 2.95E-01 3.01E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7587E-01 -6.7209E-01 -6.7029E-01 8.7668E-02 1.9012E-01
2.1392E-01 2.6735E-01 2.9517E-01 3.0137E-01 4.1623E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 2.32E-09 2.26E-09 4.79E-10 1.24E-10 4.45E-09 9.79E-10 5.12E-09
2.25E-10
res: 1.67E-09 1.24E-09 9.96E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 8.29E-02 1.97E-01 2.16E-01
2.62E-01
ene: 2.92E-01 2.99E-01 4.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7521E-01 -6.7219E-01 -6.7062E-01 8.2912E-02 1.9678E-01
2.1565E-01 2.6199E-01 2.9213E-01 2.9904E-01 4.3352E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.25E-09 2.15E-09 3.48E-10 2.04E-10 4.17E-09 5.29E-09 1.57E-09
1.43E-09
res: 1.05E-09 4.35E-10 1.90E-08
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 7.72E-02 2.02E-01 2.24E-01
2.54E-01
ene: 2.86E-01 2.96E-01 4.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7476E-01 -6.7205E-01 -6.7092E-01 7.7223E-02 2.0221E-01
2.2351E-01 2.5360E-01 2.8580E-01 2.9645E-01 4.4584E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.24E-09 1.93E-09 3.63E-10 3.02E-10 4.09E-09 4.43E-10 3.23E-09
4.22E-10
res: 4.73E-10 5.91E-10 1.71E-08
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 7.16E-02 2.13E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.97E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7379E-01 -6.7201E-01 -6.7162E-01 7.1623E-02 2.1283E-01
2.3246E-01 2.4144E-01 2.7431E-01 2.9657E-01 4.7435E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 2.66E-09 2.21E-09 1.01E-09 1.01E-09 1.41E-08 2.21E-09 2.21E-09
2.25E-11
res: 2.25E-11 3.93E-09 7.49E-09
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 1.59E-01 1.74E-01 1.74E-01
2.97E-01
ene: 2.97E-01 3.21E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7474E-01 -6.7294E-01 -6.7294E-01 1.5940E-01 1.7368E-01
1.7368E-01 2.9719E-01 2.9719E-01 3.2137E-01 3.7467E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 2.65E-09 1.59E-09 1.88E-09 8.19E-10 2.98E-09 1.56E-08 2.16E-09
2.01E-11
res: 2.01E-11 4.06E-09 8.25E-09
ene: -1.35E+00 -6.74E-01 -6.74E-01 -6.72E-01 1.68E-01 1.68E-01 1.72E-01
2.97E-01
ene: 2.97E-01 3.19E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7417E-01 -6.7417E-01 -6.7235E-01 1.6791E-01 1.6791E-01
1.7191E-01 2.9709E-01 2.9709E-01 3.1935E-01 3.8531E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.38E-09 2.78E-09 7.43E-11 6.71E-11 7.45E-09 5.12E-09 1.50E-10
1.23E-09
res: 3.57E-10 3.44E-10 6.23E-09
ene: -1.35E+00 -6.78E-01 -6.72E-01 -6.70E-01 1.24E-01 1.63E-01 2.04E-01
2.78E-01
ene: 2.97E-01 3.29E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7750E-01 -6.7242E-01 -6.6989E-01 1.2438E-01 1.6266E-01
2.0385E-01 2.7830E-01 2.9676E-01 3.2857E-01 3.7434E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 2.39E-09 2.64E-09 4.80E-10 1.36E-10 6.89E-09 8.99E-09 1.06E-09
1.19E-09
res: 6.45E-10 3.72E-09 1.53E-08
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.28E-01 1.68E-01 2.00E-01
2.76E-01
ene: 2.96E-01 3.33E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7683E-01 -6.7296E-01 -6.7037E-01 1.2754E-01 1.6787E-01
2.0048E-01 2.7590E-01 2.9597E-01 3.3284E-01 3.7112E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.32E-09 2.71E-09 1.81E-10 1.37E-10 7.10E-09 9.18E-09 3.27E-10
1.54E-09
res: 1.02E-09 1.81E-09 8.29E-09
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.21E-01 1.68E-01 2.08E-01
2.70E-01
ene: 2.98E-01 3.24E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7717E-01 -6.7259E-01 -6.7027E-01 1.2150E-01 1.6753E-01
2.0824E-01 2.6970E-01 2.9788E-01 3.2430E-01 3.7853E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.42E-09 2.52E-09 9.42E-10 1.26E-10 8.04E-09 1.83E-09 5.69E-09
1.65E-10
res: 8.53E-10 3.78E-09 7.72E-09
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.27E-01 1.76E-01 1.94E-01
2.79E-01
ene: 2.92E-01 3.36E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7618E-01 -6.7353E-01 -6.7058E-01 1.2722E-01 1.7582E-01
1.9448E-01 2.7850E-01 2.9205E-01 3.3638E-01 3.7191E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.32E-09 2.54E-09 6.63E-10 1.41E-10 6.83E-09 4.73E-09 3.41E-09
8.18E-10
res: 1.03E-09 3.46E-09 2.18E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.18E-01 1.78E-01 2.06E-01
2.69E-01
ene: 2.93E-01 3.24E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7631E-01 -6.7316E-01 -6.7070E-01 1.1764E-01 1.7777E-01
2.0591E-01 2.6872E-01 2.9271E-01 3.2366E-01 3.8705E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 2.24E-09 2.56E-09 3.50E-10 2.33E-10 6.53E-09 8.65E-09 8.60E-10
2.11E-09
res: 1.18E-09 2.13E-09 1.21E-08
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.12E-01 1.78E-01 2.16E-01
2.60E-01
ene: 2.96E-01 3.13E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7645E-01 -6.7275E-01 -6.7088E-01 1.1223E-01 1.7825E-01
2.1614E-01 2.5961E-01 2.9615E-01 3.1342E-01 3.9477E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 2.25E-09 2.43E-09 6.79E-10 2.09E-10 5.91E-09 1.04E-09 6.56E-09
3.82E-10
res: 1.46E-09 2.29E-09 9.67E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.09E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.90E-01 3.11E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7579E-01 -6.7314E-01 -6.7117E-01 1.0869E-01 1.8532E-01
2.1540E-01 2.6019E-01 2.8974E-01 3.1131E-01 4.0897E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.14E-09 2.35E-09 4.90E-10 3.69E-10 5.45E-09 4.71E-09 2.42E-09
2.85E-09
res: 1.44E-09 1.50E-09 1.51E-08
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.72E-01 1.04E-01 1.89E-01 2.26E-01
2.50E-01
ene: 2.92E-01 3.00E-01 4.22E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7550E-01 -6.7287E-01 -6.7166E-01 1.0362E-01 1.8889E-01
2.2643E-01 2.5049E-01 2.9152E-01 2.9993E-01 4.2218E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.158336 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.033 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.021 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.100 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.018 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.887 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.510 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.028 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 9672
Total charge density [el/Bohr^3]
, Maximum= 6.3946E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.4127E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00485 0.01039 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01039 1.01087 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99794 0.00000 0.00000 0.00323 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99794 0.00000 0.00000 0.00323
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99794 0.00000 0.00000
0.00323 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00323 0.00000 0.00000 0.00485 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00323 0.00000 0.00000 0.00485
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00323 0.00000 0.00000
0.00485 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04268 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04268 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08159 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04268 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6358E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.4127E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 4 -37.005100307341 3.864E-07 8.920E-07 3.945E-06 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0519671E-01 hartree

Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.55 -0.832 0.269
0.118E-01

****** TOTAL Dij in Ha (atom 1) *****
1.68354 -0.45823 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45823 0.12839 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05356 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05356
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000
-0.05356 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05356 0.00000 0.00000 0.44420 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05356 0.00000 0.00000 0.44420
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05356 0.00000 0.00000
0.44420 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07468 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07468 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07468 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 2.55E-11 1.61E-12 6.81E-13 5.86E-13 4.21E-11 2.06E-12 6.98E-12
1.02E-12
res: 1.17E-11 3.82E-12 2.28E-08
ene: -1.35E+00 -6.70E-01 -6.70E-01 -6.70E-01 5.86E-03 2.40E-01 2.40E-01
2.44E-01
ene: 2.84E-01 2.84E-01 5.54E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7002E-01 -6.6972E-01 -6.6972E-01 5.8601E-03 2.3982E-01
2.3982E-01 2.4373E-01 2.8357E-01 2.8357E-01 5.5432E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 2.46E-11 1.18E-11 3.40E-12 7.21E-13 4.76E-11 1.90E-12 7.68E-11
3.28E-12
res: 3.82E-11 5.11E-12 2.69E-10
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 2.01E-02 2.31E-01 2.32E-01
2.55E-01
ene: 2.77E-01 2.85E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7147E-01 -6.7017E-01 -6.6972E-01 2.0104E-02 2.3141E-01
2.3217E-01 2.5509E-01 2.7721E-01 2.8473E-01 5.3586E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.64E-11 3.08E-11 3.79E-12 9.15E-13 5.58E-11 1.41E-10 1.93E-12
8.88E-12
res: 5.84E-12 1.38E-11 1.63E-10
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 4.68E-02 2.13E-01 2.20E-01
2.76E-01
ene: 2.78E-01 2.87E-01 4.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7374E-01 -6.7096E-01 -6.6972E-01 4.6799E-02 2.1321E-01
2.1958E-01 2.7565E-01 2.7762E-01 2.8734E-01 4.7665E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 2.80E-11 4.03E-11 3.70E-12 9.67E-13 7.15E-11 1.39E-10 1.97E-12
5.81E-12
res: 3.44E-11 1.63E-11 1.71E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.18E-02 1.90E-01 2.09E-01
2.81E-01
ene: 2.92E-01 3.02E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7598E-01 -6.7175E-01 -6.6972E-01 8.1797E-02 1.8995E-01
2.0923E-01 2.8131E-01 2.9155E-01 3.0245E-01 4.1563E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.88E-11 4.45E-11 1.69E-12 8.36E-13 9.25E-11 9.83E-11 1.97E-12
1.17E-11
res: 1.91E-11 2.66E-11 2.22E-10
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.82E-01
ene: 2.95E-01 3.25E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7735E-01 -6.7224E-01 -6.6973E-01 1.1549E-01 1.6822E-01
2.0339E-01 2.8207E-01 2.9536E-01 3.2501E-01 3.7948E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 2.46E-11 3.98E-12 2.14E-12 9.37E-13 4.52E-11 1.94E-12 1.69E-11
1.51E-12
res: 5.90E-11 2.80E-12 5.10E-09
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 1.31E-02 2.37E-01 2.37E-01
2.48E-01
ene: 2.75E-01 2.87E-01 5.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7065E-01 -6.6997E-01 -6.6983E-01 1.3058E-02 2.3667E-01
2.3732E-01 2.4807E-01 2.7547E-01 2.8695E-01 5.4638E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 2.30E-11 9.37E-12 5.56E-12 5.58E-12 5.11E-11 4.86E-12 8.26E-11
4.63E-12
res: 6.51E-12 3.98E-11 1.61E-10
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.70E-02 2.27E-01 2.27E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.33E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7221E-01 -6.7000E-01 -6.7000E-01 2.7024E-02 2.2650E-01
2.2650E-01 2.6249E-01 2.8140E-01 2.8140E-01 5.3289E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 2.54E-11 2.44E-11 3.46E-12 6.03E-12 5.39E-11 8.37E-12 5.79E-11
2.13E-11
res: 8.19E-12 2.23E-11 1.93E-08
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 4.04E-02 2.18E-01 2.21E-01
2.72E-01
ene: 2.75E-01 2.88E-01 5.06E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7323E-01 -6.7053E-01 -6.6999E-01 4.0442E-02 2.1816E-01
2.2078E-01 2.7236E-01 2.7520E-01 2.8813E-01 5.0574E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.61E-11 3.09E-11 7.04E-12 2.34E-12 5.90E-11 1.03E-10 5.60E-12
1.33E-11
res: 2.65E-11 1.79E-11 4.13E-10
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.33E-02 2.09E-01 2.14E-01
2.80E-01
ene: 2.84E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7418E-01 -6.7081E-01 -6.7003E-01 5.3302E-02 2.0935E-01
2.1382E-01 2.8030E-01 2.8408E-01 2.8731E-01 4.7633E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.79E-11 3.73E-11 6.38E-12 2.53E-12 6.57E-11 7.94E-11 2.10E-11
1.33E-11
res: 2.12E-11 5.15E-11 2.57E-09
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.70E-01 7.15E-02 1.99E-01 2.09E-01
2.78E-01
ene: 2.92E-01 2.96E-01 4.41E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7513E-01 -6.7144E-01 -6.7010E-01 7.1450E-02 1.9885E-01
2.0927E-01 2.7756E-01 2.9238E-01 2.9649E-01 4.4056E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.87E-11 4.08E-11 5.81E-12 2.86E-12 7.56E-11 1.10E-10 5.98E-12
1.12E-11
res: 3.73E-11 6.30E-11 6.67E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.80E-02 1.89E-01 2.04E-01
2.84E-01
ene: 2.92E-01 3.10E-01 4.11E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7595E-01 -6.7180E-01 -6.7007E-01 8.7973E-02 1.8856E-01
2.0381E-01 2.8361E-01 2.9232E-01 3.0988E-01 4.1123E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 2.92E-11 4.25E-11 6.50E-12 2.74E-12 7.88E-11 1.10E-10 1.05E-11
3.98E-11
res: 2.58E-11 1.26E-10 8.35E-10
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.07E-01 1.78E-01 2.01E-01
2.82E-01
ene: 2.95E-01 3.22E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7655E-01 -6.7232E-01 -6.7014E-01 1.0743E-01 1.7804E-01
2.0119E-01 2.8161E-01 2.9486E-01 3.2226E-01 3.8714E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.96E-11 4.35E-11 4.98E-12 3.10E-12 9.07E-11 1.19E-10 5.67E-12
3.09E-11
res: 1.94E-11 9.50E-11 3.74E-10
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.22E-01 1.68E-01 1.98E-01
2.85E-01
ene: 2.96E-01 3.32E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7699E-01 -6.7245E-01 -6.7009E-01 1.2189E-01 1.6814E-01
1.9842E-01 2.8460E-01 2.9579E-01 3.3157E-01 3.7223E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.95E-11 4.36E-11 5.59E-12 2.94E-12 9.09E-11 1.10E-10 7.56E-12
6.82E-11
res: 2.89E-12 2.07E-11 4.41E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.31E-01 1.63E-01 1.98E-01
2.82E-01
ene: 2.97E-01 3.36E-01 3.67E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7708E-01 -6.7267E-01 -6.7015E-01 1.3113E-01 1.6254E-01
1.9825E-01 2.8188E-01 2.9653E-01 3.3560E-01 3.6665E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 2.55E-11 2.34E-11 3.83E-12 1.32E-12 5.12E-11 1.00E-10 8.17E-12
6.39E-12
res: 1.38E-11 1.56E-11 9.21E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 3.38E-02 2.24E-01 2.26E-01
2.64E-01
ene: 2.70E-01 2.90E-01 5.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7256E-01 -6.7062E-01 -6.6987E-01 3.3782E-02 2.2419E-01
2.2650E-01 2.6403E-01 2.7024E-01 2.8958E-01 5.0950E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 2.30E-11 7.83E-12 5.01E-12 2.00E-12 5.05E-11 4.92E-11 3.30E-12
2.24E-12
res: 9.49E-11 7.16E-12 3.70E-08
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.71E-02 2.33E-01 2.34E-01
2.55E-01
ene: 2.62E-01 2.92E-01 5.37E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7160E-01 -6.7047E-01 -6.7022E-01 2.7051E-02 2.3304E-01
2.3357E-01 2.5467E-01 2.6168E-01 2.9229E-01 5.3666E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 3.05E-11 4.17E-11 4.75E-12 4.75E-12 6.14E-11 9.98E-12 9.98E-12
1.90E-11
res: 1.90E-11 5.55E-11 1.08E-10
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 6.58E-02 2.05E-01 2.05E-01
2.86E-01
ene: 2.86E-01 2.96E-01 4.68E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7485E-01 -6.7063E-01 -6.7063E-01 6.5804E-02 2.0455E-01
2.0455E-01 2.8621E-01 2.8621E-01 2.9596E-01 4.6762E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.96E-11 4.08E-11 7.86E-12 4.36E-12 7.23E-11 1.56E-11 3.45E-11
2.17E-11
res: 2.27E-11 8.70E-11 1.61E-10
ene: -1.35E+00 -6.76E-01 -6.71E-01 -6.70E-01 8.33E-02 1.94E-01 2.01E-01
2.84E-01
ene: 2.92E-01 3.09E-01 4.28E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7552E-01 -6.7145E-01 -6.7049E-01 8.3310E-02 1.9423E-01
2.0083E-01 2.8365E-01 2.9225E-01 3.0889E-01 4.2759E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.94E-11 4.13E-11 1.16E-11 2.95E-12 8.39E-11 2.22E-11 4.97E-11
1.18E-11
res: 1.89E-11 8.47E-11 1.79E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 1.04E-01 1.84E-01 1.98E-01
2.81E-01
ene: 2.94E-01 3.22E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7600E-01 -6.7244E-01 -6.7046E-01 1.0438E-01 1.8442E-01
1.9816E-01 2.8053E-01 2.9446E-01 3.2208E-01 3.9461E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 3.04E-11 4.22E-11 8.70E-12 5.97E-12 8.42E-11 4.93E-11 1.09E-11
2.63E-11
res: 3.47E-11 1.44E-10 5.11E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 9.96E-02 1.87E-01 1.95E-01
2.88E-01
ene: 2.93E-01 3.22E-01 4.00E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7593E-01 -6.7179E-01 -6.7072E-01 9.9586E-02 1.8681E-01
1.9509E-01 2.8804E-01 2.9304E-01 3.2221E-01 3.9985E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 3.04E-11 4.19E-11 1.15E-11 5.21E-12 1.01E-10 6.36E-11 2.19E-11
4.04E-11
res: 2.28E-11 2.87E-10 9.73E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.19E-01 1.78E-01 1.92E-01
2.87E-01
ene: 2.95E-01 3.35E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7619E-01 -6.7257E-01 -6.7067E-01 1.1856E-01 1.7769E-01
1.9235E-01 2.8704E-01 2.9517E-01 3.3452E-01 3.7363E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.99E-11 4.13E-11 1.55E-11 3.85E-12 1.05E-10 1.07E-10 3.69E-11
2.88E-11
res: 4.16E-11 5.85E-10 1.40E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.95E-01 3.46E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7620E-01 -6.7348E-01 -6.7059E-01 1.3822E-01 1.6905E-01
1.8915E-01 2.8447E-01 2.9466E-01 3.4626E-01 3.5689E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 3.09E-11 4.18E-11 1.06E-11 6.72E-12 9.65E-11 1.25E-10 1.09E-11
5.63E-11
res: 1.88E-11 3.75E-10 5.87E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.33E-01 1.69E-01 1.90E-01
2.89E-01
ene: 2.96E-01 3.44E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7634E-01 -6.7276E-01 -6.7079E-01 1.3344E-01 1.6873E-01
1.9033E-01 2.8909E-01 2.9641E-01 3.4369E-01 3.5747E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 3.07E-11 4.14E-11 1.24E-11 5.75E-12 6.63E-11 1.48E-10 1.47E-11
9.60E-11
res: 1.50E-12 4.69E-11 7.33E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.43E-01 1.63E-01 1.89E-01
2.88E-01
ene: 2.97E-01 3.48E-01 3.51E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7633E-01 -6.7313E-01 -6.7072E-01 1.4341E-01 1.6286E-01
1.8926E-01 2.8765E-01 2.9651E-01 3.4831E-01 3.5147E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.73E-11 3.63E-11 4.18E-12 1.32E-12 6.24E-11 1.31E-10 4.12E-12
1.30E-11
res: 1.21E-11 2.39E-11 1.94E-09
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.70E-01 6.52E-02 2.02E-01 2.15E-01
2.74E-01
ene: 2.88E-01 2.92E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7490E-01 -6.7145E-01 -6.6986E-01 6.5214E-02 2.0179E-01
2.1512E-01 2.7390E-01 2.8841E-01 2.9237E-01 4.4407E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.73E-11 3.32E-11 5.76E-12 2.99E-12 5.93E-11 1.19E-11 5.35E-11
7.71E-12
res: 3.17E-11 9.28E-12 3.92E-10
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.95E-02 2.08E-01 2.17E-01
2.68E-01
ene: 2.83E-01 2.94E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7429E-01 -6.7127E-01 -6.7019E-01 5.9511E-02 2.0794E-01
2.1707E-01 2.6784E-01 2.8344E-01 2.9414E-01 4.6615E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.68E-11 3.14E-11 4.60E-12 2.47E-12 5.66E-11 8.20E-11 1.44E-11
8.49E-12
res: 1.04E-11 1.04E-11 3.73E-09
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.33E-02 2.14E-01 2.24E-01
2.61E-01
ene: 2.74E-01 2.95E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7371E-01 -6.7125E-01 -6.7027E-01 5.3262E-02 2.1421E-01
2.2359E-01 2.6066E-01 2.7446E-01 2.9510E-01 4.7581E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.69E-11 2.82E-11 4.44E-12 4.10E-12 5.33E-11 8.46E-12 3.01E-11
5.48E-12
res: 5.78E-12 4.13E-12 8.11E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 4.70E-02 2.26E-01 2.32E-01
2.48E-01
ene: 2.64E-01 2.97E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7270E-01 -6.7115E-01 -6.7083E-01 4.7017E-02 2.2621E-01
2.3177E-01 2.4756E-01 2.6357E-01 2.9674E-01 5.0414E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 3.10E-11 4.21E-11 1.00E-11 1.00E-11 9.89E-11 1.80E-11 1.80E-11
3.66E-11
res: 3.66E-11 6.83E-11 8.57E-11
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 1.15E-01 1.86E-01 1.86E-01
2.93E-01
ene: 2.93E-01 3.36E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7591E-01 -6.7164E-01 -6.7164E-01 1.1517E-01 1.8556E-01
1.8556E-01 2.9306E-01 2.9306E-01 3.3597E-01 3.7744E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 3.31E-11 4.09E-11 1.48E-11 8.65E-12 1.21E-10 2.80E-11 3.35E-11
3.62E-11
res: 2.43E-11 1.20E-10 2.00E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.33E-01 1.77E-01 1.84E-01
2.92E-01
ene: 2.96E-01 3.48E-01 3.54E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7582E-01 -6.7273E-01 -6.7135E-01 1.3274E-01 1.7697E-01
1.8395E-01 2.9234E-01 2.9572E-01 3.4841E-01 3.5406E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 3.06E-11 3.92E-11 2.03E-11 6.40E-12 1.29E-10 3.99E-11 6.96E-11
1.98E-12
res: 1.48E-11 2.10E-10 8.54E-11
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.50E-01 1.70E-01 1.79E-01
2.91E-01
ene: 2.95E-01 3.41E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7554E-01 -6.7389E-01 -6.7100E-01 1.5043E-01 1.7022E-01
1.7890E-01 2.9144E-01 2.9490E-01 3.4064E-01 3.6049E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.98E-11 2.65E-11 3.71E-11 4.37E-12 5.36E-11 1.56E-10 4.93E-11
3.30E-12
res: 2.16E-10 1.20E-10 8.81E-11
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.40E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3450E+00 -6.7502E-01 -6.7502E-01 -6.7073E-01 1.6549E-01 1.6549E-01
1.7039E-01 2.9131E-01 2.9131E-01 3.3984E-01 3.7505E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 3.33E-11 3.93E-11 1.57E-11 1.14E-11 1.54E-10 8.82E-11 1.89E-11
6.22E-11
res: 1.54E-11 5.28E-10 4.59E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.47E-01 1.71E-01 1.81E-01
2.94E-01
ene: 2.97E-01 3.37E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7551E-01 -6.7300E-01 -6.7175E-01 1.4726E-01 1.7093E-01
1.8148E-01 2.9411E-01 2.9695E-01 3.3744E-01 3.5946E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 3.32E-11 3.82E-11 1.90E-11 9.56E-12 4.94E-11 1.87E-10 2.45E-11
8.06E-11
res: 8.01E-13 7.40E-10 7.45E-11
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.71E-01 1.58E-01 1.64E-01 1.79E-01
2.94E-01
ene: 2.97E-01 3.32E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7532E-01 -6.7365E-01 -6.7149E-01 1.5821E-01 1.6441E-01
1.7940E-01 2.9360E-01 2.9679E-01 3.3240E-01 3.6534E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.84E-11 4.28E-11 3.36E-12 1.26E-12 7.65E-11 1.27E-10 3.09E-12
3.82E-11
res: 3.32E-11 3.34E-11 6.61E-10
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.01E-01 1.79E-01 2.07E-01
2.78E-01
ene: 2.95E-01 3.15E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7677E-01 -6.7213E-01 -6.6986E-01 1.0137E-01 1.7852E-01
2.0686E-01 2.7828E-01 2.9480E-01 3.1502E-01 3.9339E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.84E-11 4.03E-11 8.45E-12 2.06E-12 7.51E-11 6.80E-11 3.52E-11
1.40E-11
res: 1.82E-11 1.02E-10 1.57E-09
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 9.35E-02 1.88E-01 2.07E-01
2.73E-01
ene: 2.94E-01 3.10E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7588E-01 -6.7225E-01 -6.7031E-01 9.3522E-02 1.8815E-01
2.0710E-01 2.7279E-01 2.9439E-01 3.0982E-01 4.0986E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.76E-11 3.98E-11 5.14E-12 2.15E-12 7.09E-11 1.18E-10 7.94E-12
2.50E-11
res: 1.41E-11 2.87E-11 8.65E-10
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.77E-02 1.90E-01 2.14E-01
2.67E-01
ene: 2.95E-01 3.01E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7584E-01 -6.7206E-01 -6.7026E-01 8.7674E-02 1.9013E-01
2.1393E-01 2.6737E-01 2.9519E-01 3.0140E-01 4.1625E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 2.76E-11 3.75E-11 8.54E-12 2.26E-12 6.75E-11 1.51E-11 6.33E-11
4.11E-12
res: 2.93E-11 1.91E-11 2.98E-10
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 8.29E-02 1.97E-01 2.16E-01
2.62E-01
ene: 2.92E-01 2.99E-01 4.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7518E-01 -6.7216E-01 -6.7059E-01 8.2918E-02 1.9679E-01
2.1567E-01 2.6201E-01 2.9215E-01 2.9906E-01 4.3353E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.69E-11 3.60E-11 6.42E-12 3.56E-12 6.47E-11 6.95E-11 2.19E-11
2.08E-11
res: 1.95E-11 7.24E-12 2.15E-09
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 7.72E-02 2.02E-01 2.24E-01
2.54E-01
ene: 2.86E-01 2.96E-01 4.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7473E-01 -6.7201E-01 -6.7089E-01 7.7228E-02 2.0222E-01
2.2353E-01 2.5362E-01 2.8582E-01 2.9647E-01 4.4585E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.66E-11 3.25E-11 6.69E-12 5.41E-12 6.28E-11 7.23E-12 4.33E-11
7.54E-12
res: 8.34E-12 1.03E-11 1.42E-09
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 7.16E-02 2.13E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.97E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7376E-01 -6.7198E-01 -6.7159E-01 7.1627E-02 2.1284E-01
2.3247E-01 2.4145E-01 2.7433E-01 2.9659E-01 4.7436E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 3.33E-11 3.67E-11 1.69E-11 1.69E-11 1.90E-10 3.11E-11 3.11E-11
7.75E-12
res: 7.75E-12 4.68E-11 9.13E-11
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 1.59E-01 1.74E-01 1.74E-01
2.97E-01
ene: 2.97E-01 3.21E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7471E-01 -6.7291E-01 -6.7291E-01 1.5941E-01 1.7369E-01
1.7369E-01 2.9721E-01 2.9721E-01 3.2138E-01 3.7469E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 3.33E-11 2.40E-11 3.40E-11 1.39E-11 4.77E-11 1.95E-10 3.08E-11
5.18E-13
res: 5.19E-13 1.62E-10 1.01E-10
ene: -1.35E+00 -6.74E-01 -6.74E-01 -6.72E-01 1.68E-01 1.68E-01 1.72E-01
2.97E-01
ene: 2.97E-01 3.19E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7414E-01 -6.7414E-01 -6.7232E-01 1.6791E-01 1.6791E-01
1.7192E-01 2.9711E-01 2.9711E-01 3.1936E-01 3.8533E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.87E-11 4.48E-11 1.47E-12 1.25E-12 9.93E-11 8.78E-11 2.64E-12
5.11E-11
res: 4.53E-12 3.00E-12 3.49E-10
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.24E-01 1.63E-01 2.04E-01
2.78E-01
ene: 2.97E-01 3.29E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7747E-01 -6.7239E-01 -6.6986E-01 1.2439E-01 1.6267E-01
2.0387E-01 2.7832E-01 2.9678E-01 3.2860E-01 3.7436E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 2.89E-11 4.31E-11 8.41E-12 2.57E-12 1.00E-10 1.19E-10 1.69E-11
4.95E-11
res: 2.46E-11 1.98E-10 5.91E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.28E-01 1.68E-01 2.00E-01
2.76E-01
ene: 2.96E-01 3.33E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7680E-01 -6.7293E-01 -6.7034E-01 1.2755E-01 1.6788E-01
2.0050E-01 2.7592E-01 2.9599E-01 3.3287E-01 3.7114E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.80E-11 4.40E-11 3.48E-12 2.37E-12 9.16E-11 1.06E-10 5.48E-12
3.67E-11
res: 1.57E-11 5.12E-11 4.33E-10
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.22E-01 1.68E-01 2.08E-01
2.70E-01
ene: 2.98E-01 3.24E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7714E-01 -6.7256E-01 -6.7024E-01 1.2151E-01 1.6753E-01
2.0826E-01 2.6972E-01 2.9790E-01 3.2432E-01 3.7855E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.88E-11 4.14E-11 1.59E-11 2.47E-12 8.57E-11 2.80E-11 6.99E-11
8.03E-12
res: 1.33E-11 5.71E-11 1.64E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.27E-01 1.76E-01 1.94E-01
2.79E-01
ene: 2.92E-01 3.36E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7615E-01 -6.7350E-01 -6.7055E-01 1.2723E-01 1.7583E-01
1.9449E-01 2.7852E-01 2.9208E-01 3.3640E-01 3.7192E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.78E-11 4.18E-11 1.14E-11 2.48E-12 7.83E-11 6.94E-11 4.91E-11
1.34E-11
res: 6.41E-11 2.33E-10 1.17E-09
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.18E-01 1.78E-01 2.06E-01
2.69E-01
ene: 2.93E-01 3.24E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7628E-01 -6.7313E-01 -6.7067E-01 1.1764E-01 1.7778E-01
2.0593E-01 2.6874E-01 2.9273E-01 3.2369E-01 3.8706E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 2.69E-11 4.20E-11 6.41E-12 3.89E-12 6.90E-11 1.06E-10 1.36E-11
3.60E-11
res: 3.01E-11 7.20E-11 7.19E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.12E-01 1.78E-01 2.16E-01
2.60E-01
ene: 2.96E-01 3.13E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7642E-01 -6.7272E-01 -6.7085E-01 1.1224E-01 1.7826E-01
2.1615E-01 2.5962E-01 2.9617E-01 3.1344E-01 3.9478E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 2.66E-11 4.02E-11 1.18E-11 3.56E-12 7.95E-11 1.64E-11 8.20E-11
1.20E-11
res: 2.40E-11 3.98E-11 2.01E-10
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.09E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.90E-01 3.11E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7576E-01 -6.7311E-01 -6.7114E-01 1.0870E-01 1.8534E-01
2.1541E-01 2.6021E-01 2.8976E-01 3.1133E-01 4.0899E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.55E-11 3.90E-11 8.75E-12 6.17E-12 7.43E-11 6.38E-11 3.69E-11
4.52E-11
res: 4.39E-11 4.01E-11 1.71E-09
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.72E-01 1.04E-01 1.89E-01 2.26E-01
2.51E-01
ene: 2.92E-01 3.00E-01 4.22E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7547E-01 -6.7284E-01 -6.7163E-01 1.0363E-01 1.8890E-01
2.2644E-01 2.5051E-01 2.9154E-01 2.9995E-01 4.2219E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.158345 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.033 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.021 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.100 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.018 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.887 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.511 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.028 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 10046
Total charge density [el/Bohr^3]
, Maximum= 6.3945E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.4128E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00488 0.01044 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01044 1.01052 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99793 0.00000 0.00000 0.00322 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99793 0.00000 0.00000 0.00322
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99793 0.00000 0.00000
0.00322 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00322 0.00000 0.00000 0.00485 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 0.00485
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000
0.00485 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04266 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04266 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08156 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04266 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6357E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.4128E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 5 -37.005100308235 -8.940E-10 2.780E-07 1.299E-07 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0519019E-01 hartree

Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.30 -0.427 0.187
-0.607E-01 -0.186E-03

****** TOTAL Dij in Ha (atom 1) *****
1.68354 -0.45823 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45823 0.12839 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05355 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05355
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000
-0.05355 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05355 0.00000 0.00000 0.44420 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05355 0.00000 0.00000 0.44420
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05355 0.00000 0.00000
0.44420 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07469 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07469 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07469 ...
... only 12 components have been written...

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

Non-SCF iterations; k pt # 1 k= -0.02500 -0.02500 0.07500 band
residuals:
res: 1.95E-12 7.51E-14 3.36E-14 2.61E-14 3.28E-12 2.60E-13 5.83E-14
2.07E-14
res: 1.78E-13 3.54E-13 1.95E-09
ene: -1.35E+00 -6.70E-01 -6.70E-01 -6.70E-01 5.86E-03 2.40E-01 2.40E-01
2.44E-01
ene: 2.84E-01 2.84E-01 5.54E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3461E+00 -6.7002E-01 -6.6973E-01 -6.6973E-01 5.8600E-03 2.3981E-01
2.3981E-01 2.4373E-01 2.8356E-01 2.8356E-01 5.5432E-01

Non-SCF iterations; k pt # 2 k= -0.02500 -0.02500 0.17500 band
residuals:
res: 1.97E-12 6.88E-13 2.00E-13 3.14E-14 3.32E-12 3.86E-14 3.05E-12
1.38E-13
res: 1.51E-12 2.02E-13 2.94E-11
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 2.01E-02 2.31E-01 2.32E-01
2.55E-01
ene: 2.77E-01 2.85E-01 5.36E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7147E-01 -6.7018E-01 -6.6973E-01 2.0103E-02 2.3141E-01
2.3217E-01 2.5508E-01 2.7721E-01 2.8473E-01 5.3586E-01

Non-SCF iterations; k pt # 3 k= -0.02500 -0.02500 0.27500 band
residuals:
res: 2.37E-12 1.77E-12 2.08E-13 3.96E-14 3.36E-12 5.05E-12 3.08E-14
3.39E-13
res: 1.97E-13 4.55E-13 1.08E-11
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 4.68E-02 2.13E-01 2.20E-01
2.76E-01
ene: 2.78E-01 2.87E-01 4.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7375E-01 -6.7097E-01 -6.6973E-01 4.6798E-02 2.1321E-01
2.1957E-01 2.7564E-01 2.7761E-01 2.8734E-01 4.7665E-01

Non-SCF iterations; k pt # 4 k= -0.02500 -0.02500 0.37500 band
residuals:
res: 2.69E-12 2.18E-12 2.06E-13 4.14E-14 3.89E-12 5.28E-12 3.44E-14
1.48E-13
res: 8.27E-13 5.83E-13 6.54E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.18E-02 1.90E-01 2.09E-01
2.81E-01
ene: 2.92E-01 3.02E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7599E-01 -6.7176E-01 -6.6973E-01 8.1796E-02 1.8995E-01
2.0923E-01 2.8130E-01 2.9155E-01 3.0245E-01 4.1562E-01

Non-SCF iterations; k pt # 5 k= -0.02500 -0.02500 0.47500 band
residuals:
res: 2.86E-12 2.30E-12 8.73E-14 3.41E-14 4.22E-12 4.87E-12 3.49E-14
2.66E-13
res: 4.11E-14 5.09E-13 3.00E-12
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.15E-01 1.68E-01 2.03E-01
2.82E-01
ene: 2.95E-01 3.25E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7735E-01 -6.7225E-01 -6.6973E-01 1.1549E-01 1.6822E-01
2.0338E-01 2.8207E-01 2.9535E-01 3.2501E-01 3.7948E-01

Non-SCF iterations; k pt # 6 k= -0.07500 -0.07500 0.02500 band
residuals:
res: 1.91E-12 1.91E-13 1.23E-13 4.25E-14 3.30E-12 5.57E-14 6.55E-13
4.59E-14
res: 2.42E-12 7.48E-14 4.28E-10
ene: -1.35E+00 -6.71E-01 -6.70E-01 -6.70E-01 1.31E-02 2.37E-01 2.37E-01
2.48E-01
ene: 2.75E-01 2.87E-01 5.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3460E+00 -6.7065E-01 -6.6998E-01 -6.6983E-01 1.3058E-02 2.3667E-01
2.3732E-01 2.4807E-01 2.7547E-01 2.8695E-01 5.4638E-01

Non-SCF iterations; k pt # 7 k= -0.07500 -0.07500 0.22500 band
residuals:
res: 1.76E-12 4.70E-13 5.03E-13 1.92E-13 3.34E-12 9.26E-13 2.30E-12
2.40E-13
res: 4.69E-13 1.29E-12 5.71E-12
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.70E-02 2.27E-01 2.27E-01
2.62E-01
ene: 2.81E-01 2.81E-01 5.33E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3459E+00 -6.7221E-01 -6.7000E-01 -6.7000E-01 2.7024E-02 2.2650E-01
2.2650E-01 2.6248E-01 2.8140E-01 2.8140E-01 5.3289E-01

Non-SCF iterations; k pt # 8 k= -0.02500 -0.12500 0.27500 band
residuals:
res: 2.20E-12 1.41E-12 1.76E-13 3.57E-13 3.43E-12 2.95E-13 2.20E-12
6.65E-13
res: 2.39E-13 6.23E-13 1.45E-09
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 4.04E-02 2.18E-01 2.21E-01
2.72E-01
ene: 2.75E-01 2.88E-01 5.06E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3457E+00 -6.7323E-01 -6.7053E-01 -6.6999E-01 4.0442E-02 2.1815E-01
2.2078E-01 2.7236E-01 2.7520E-01 2.8813E-01 5.0573E-01

Non-SCF iterations; k pt # 9 k= -0.07500 -0.07500 0.32500 band
residuals:
res: 2.37E-12 1.77E-12 4.06E-13 1.13E-13 3.49E-12 3.77E-12 1.81E-13
3.85E-13
res: 7.65E-13 5.16E-13 3.63E-11
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.33E-02 2.09E-01 2.14E-01
2.80E-01
ene: 2.84E-01 2.87E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7419E-01 -6.7082E-01 -6.7004E-01 5.3302E-02 2.0935E-01
2.1381E-01 2.8029E-01 2.8408E-01 2.8731E-01 4.7633E-01

Non-SCF iterations; k pt # 10 k= -0.02500 -0.12500 0.37500 band
residuals:
res: 2.63E-12 2.08E-12 3.43E-13 1.22E-13 3.54E-12 3.12E-12 7.39E-13
1.41E-13
res: 3.71E-13 1.11E-12 1.70E-11
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.70E-01 7.15E-02 1.99E-01 2.09E-01
2.78E-01
ene: 2.92E-01 2.96E-01 4.41E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7514E-01 -6.7144E-01 -6.7010E-01 7.1450E-02 1.9885E-01
2.0927E-01 2.7755E-01 2.9238E-01 2.9648E-01 4.4056E-01

Non-SCF iterations; k pt # 11 k= -0.07500 -0.07500 0.42500 band
residuals:
res: 2.79E-12 2.22E-12 3.11E-13 1.38E-13 3.62E-12 3.90E-12 2.14E-13
9.06E-14
res: 6.42E-13 1.20E-12 7.40E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.80E-02 1.89E-01 2.04E-01
2.84E-01
ene: 2.92E-01 3.10E-01 4.11E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7596E-01 -6.7180E-01 -6.7007E-01 8.7973E-02 1.8856E-01
2.0381E-01 2.8360E-01 2.9232E-01 3.0988E-01 4.1123E-01

Non-SCF iterations; k pt # 12 k= -0.02500 -0.12500 0.47500 band
residuals:
res: 2.88E-12 2.27E-12 3.49E-13 1.31E-13 3.58E-12 4.08E-12 3.84E-13
2.75E-13
res: 2.75E-13 1.55E-12 7.00E-12
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.07E-01 1.78E-01 2.01E-01
2.82E-01
ene: 2.95E-01 3.22E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7656E-01 -6.7232E-01 -6.7014E-01 1.0743E-01 1.7804E-01
2.0119E-01 2.8161E-01 2.9485E-01 3.2226E-01 3.8713E-01

Non-SCF iterations; k pt # 13 k= -0.07500 -0.07500 -0.47500 band
residuals:
res: 2.97E-12 2.28E-12 2.65E-13 1.49E-13 3.74E-12 4.63E-12 2.25E-13
2.63E-13
res: 3.28E-14 8.10E-13 3.05E-12
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.22E-01 1.68E-01 1.98E-01
2.85E-01
ene: 2.96E-01 3.32E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7700E-01 -6.7245E-01 -6.7009E-01 1.2189E-01 1.6814E-01
1.9842E-01 2.8460E-01 2.9578E-01 3.3157E-01 3.7223E-01

Non-SCF iterations; k pt # 14 k= -0.02500 -0.12500 -0.42500 band
residuals:
res: 2.97E-12 2.28E-12 2.94E-13 1.42E-13 3.07E-12 5.07E-12 2.87E-13
3.82E-13
res: 1.08E-13 7.38E-13 5.26E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.31E-01 1.63E-01 1.98E-01
2.82E-01
ene: 2.97E-01 3.36E-01 3.67E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7708E-01 -6.7267E-01 -6.7016E-01 1.3112E-01 1.6254E-01
1.9825E-01 2.8188E-01 2.9653E-01 3.3559E-01 3.6664E-01

Non-SCF iterations; k pt # 15 k= -0.07500 -0.17500 0.02500 band
residuals:
res: 2.19E-12 1.38E-12 2.13E-13 6.12E-14 3.37E-12 3.81E-12 2.69E-13
2.51E-13
res: 4.77E-13 4.12E-13 7.49E-10
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.70E-01 3.38E-02 2.24E-01 2.26E-01
2.64E-01
ene: 2.70E-01 2.90E-01 5.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7256E-01 -6.7062E-01 -6.6987E-01 3.3782E-02 2.2419E-01
2.2649E-01 2.6402E-01 2.7024E-01 2.8957E-01 5.0950E-01

Non-SCF iterations; k pt # 16 k= -0.12500 -0.12500 0.07500 band
residuals:
res: 1.76E-12 3.84E-13 3.09E-13 9.70E-14 3.37E-12 2.01E-12 1.21E-13
6.78E-14
res: 4.07E-12 1.20E-13 2.06E-08
ene: -1.35E+00 -6.72E-01 -6.70E-01 -6.70E-01 2.71E-02 2.33E-01 2.34E-01
2.55E-01
ene: 2.62E-01 2.92E-01 5.37E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3458E+00 -6.7160E-01 -6.7047E-01 -6.7022E-01 2.7051E-02 2.3304E-01
2.3357E-01 2.5467E-01 2.6167E-01 2.9228E-01 5.3666E-01

Non-SCF iterations; k pt # 17 k= -0.12500 -0.12500 0.37500 band
residuals:
res: 2.89E-12 2.43E-12 2.42E-13 2.42E-13 3.75E-12 4.18E-13 4.18E-13
1.95E-13
res: 1.95E-13 1.72E-12 9.01E-12
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.71E-01 6.58E-02 2.05E-01 2.05E-01
2.86E-01
ene: 2.86E-01 2.96E-01 4.68E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7486E-01 -6.7063E-01 -6.7063E-01 6.5804E-02 2.0455E-01
2.0455E-01 2.8620E-01 2.8620E-01 2.9596E-01 4.6762E-01

Non-SCF iterations; k pt # 18 k= -0.07500 -0.17500 0.42500 band
residuals:
res: 2.84E-12 2.29E-12 4.11E-13 2.21E-13 3.84E-12 7.64E-13 1.34E-12
9.33E-14
res: 2.19E-13 1.71E-12 2.40E-11
ene: -1.35E+00 -6.76E-01 -6.71E-01 -6.70E-01 8.33E-02 1.94E-01 2.01E-01
2.84E-01
ene: 2.92E-01 3.09E-01 4.28E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3454E+00 -6.7553E-01 -6.7146E-01 -6.7050E-01 8.3310E-02 1.9423E-01
2.0083E-01 2.8364E-01 2.9225E-01 3.0888E-01 4.2758E-01

Non-SCF iterations; k pt # 19 k= -0.02500 -0.22500 0.47500 band
residuals:
res: 2.86E-12 2.25E-12 6.14E-13 1.46E-13 4.46E-12 1.16E-12 1.95E-12
1.56E-13
res: 1.98E-13 1.77E-12 8.54E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 1.04E-01 1.84E-01 1.98E-01
2.81E-01
ene: 2.94E-01 3.22E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7600E-01 -6.7245E-01 -6.7046E-01 1.0438E-01 1.8442E-01
1.9816E-01 2.8052E-01 2.9445E-01 3.2207E-01 3.9461E-01

Non-SCF iterations; k pt # 20 k= -0.12500 -0.12500 0.47500 band
residuals:
res: 2.96E-12 2.32E-12 4.57E-13 3.05E-13 4.09E-12 2.20E-12 5.16E-13
6.06E-14
res: 1.98E-13 1.87E-12 1.24E-11
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.71E-01 9.96E-02 1.87E-01 1.95E-01
2.88E-01
ene: 2.93E-01 3.22E-01 4.00E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7593E-01 -6.7180E-01 -6.7073E-01 9.9586E-02 1.8681E-01
1.9509E-01 2.8804E-01 2.9304E-01 3.2221E-01 3.9985E-01

Non-SCF iterations; k pt # 21 k= -0.07500 -0.17500 -0.47500 band
residuals:
res: 2.98E-12 2.26E-12 6.09E-13 2.64E-13 4.53E-12 3.23E-12 9.61E-13
1.73E-13
res: 1.28E-13 2.45E-12 9.46E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.19E-01 1.78E-01 1.92E-01
2.87E-01
ene: 2.95E-01 3.35E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7620E-01 -6.7257E-01 -6.7067E-01 1.1856E-01 1.7769E-01
1.9234E-01 2.8704E-01 2.9517E-01 3.3452E-01 3.7363E-01

Non-SCF iterations; k pt # 22 k= -0.02500 -0.22500 -0.42500 band
residuals:
res: 2.95E-12 2.21E-12 8.25E-13 1.98E-13 4.40E-12 4.15E-12 1.57E-12
5.36E-13
res: 6.75E-13 2.74E-12 1.48E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.38E-01 1.69E-01 1.89E-01
2.84E-01
ene: 2.95E-01 3.46E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7621E-01 -6.7349E-01 -6.7059E-01 1.3822E-01 1.6905E-01
1.8914E-01 2.8447E-01 2.9466E-01 3.4626E-01 3.5689E-01

Non-SCF iterations; k pt # 23 k= -0.12500 -0.12500 -0.42500 band
residuals:
res: 3.06E-12 2.22E-12 5.68E-13 3.43E-13 4.12E-12 4.55E-12 5.63E-13
2.44E-13
res: 2.44E-14 2.19E-12 3.15E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.33E-01 1.69E-01 1.90E-01
2.89E-01
ene: 2.96E-01 3.44E-01 3.57E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7635E-01 -6.7276E-01 -6.7079E-01 1.3344E-01 1.6873E-01
1.9033E-01 2.8908E-01 2.9641E-01 3.4369E-01 3.5746E-01

Non-SCF iterations; k pt # 24 k= -0.07500 -0.17500 -0.37500 band
residuals:
res: 3.05E-12 2.20E-12 6.64E-13 2.94E-13 2.41E-12 6.51E-12 6.95E-13
3.59E-13
res: 5.16E-14 1.71E-12 3.88E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.43E-01 1.63E-01 1.89E-01
2.88E-01
ene: 2.97E-01 3.48E-01 3.51E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7634E-01 -6.7313E-01 -6.7072E-01 1.4340E-01 1.6286E-01
1.8926E-01 2.8764E-01 2.9650E-01 3.4831E-01 3.5147E-01

Non-SCF iterations; k pt # 25 k= -0.07500 -0.27500 0.02500 band
residuals:
res: 2.55E-12 2.01E-12 2.30E-13 5.96E-14 3.36E-12 4.79E-12 1.17E-13
2.21E-13
res: 4.50E-13 4.36E-13 9.88E-12
ene: -1.35E+00 -6.75E-01 -6.71E-01 -6.70E-01 6.52E-02 2.02E-01 2.15E-01
2.74E-01
ene: 2.88E-01 2.92E-01 4.44E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7490E-01 -6.7146E-01 -6.6987E-01 6.5214E-02 2.0179E-01
2.1512E-01 2.7390E-01 2.8841E-01 2.9236E-01 4.4407E-01

Non-SCF iterations; k pt # 26 k= -0.17500 -0.17500 0.02500 band
residuals:
res: 2.50E-12 1.88E-12 3.03E-13 1.52E-13 3.45E-12 5.11E-13 1.92E-12
1.26E-13
res: 8.77E-13 1.95E-13 1.05E-11
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.95E-02 2.08E-01 2.17E-01
2.68E-01
ene: 2.83E-01 2.94E-01 4.66E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3455E+00 -6.7429E-01 -6.7128E-01 -6.7020E-01 5.9511E-02 2.0794E-01
2.1707E-01 2.6783E-01 2.8344E-01 2.9414E-01 4.6615E-01

Non-SCF iterations; k pt # 27 k= -0.12500 -0.22500 0.07500 band
residuals:
res: 2.43E-12 1.79E-12 2.49E-13 1.19E-13 3.36E-12 3.28E-12 5.05E-13
2.02E-13
res: 3.44E-13 1.85E-13 7.56E-11
ene: -1.35E+00 -6.74E-01 -6.71E-01 -6.70E-01 5.33E-02 2.14E-01 2.24E-01
2.61E-01
ene: 2.74E-01 2.95E-01 4.76E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7371E-01 -6.7125E-01 -6.7028E-01 5.3262E-02 2.1421E-01
2.2359E-01 2.6066E-01 2.7445E-01 2.9509E-01 4.7581E-01

Non-SCF iterations; k pt # 28 k= -0.17500 -0.17500 0.12500 band
residuals:
res: 2.40E-12 1.64E-12 2.36E-13 2.10E-13 3.44E-12 3.03E-13 1.11E-12
1.48E-13
res: 1.56E-13 1.33E-13 9.28E-12
ene: -1.35E+00 -6.73E-01 -6.71E-01 -6.71E-01 4.70E-02 2.26E-01 2.32E-01
2.48E-01
ene: 2.64E-01 2.97E-01 5.04E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3456E+00 -6.7271E-01 -6.7116E-01 -6.7083E-01 4.7017E-02 2.2621E-01
2.3177E-01 2.4755E-01 2.6357E-01 2.9674E-01 5.0413E-01

Non-SCF iterations; k pt # 29 k= -0.17500 -0.17500 -0.47500 band
residuals:
res: 2.98E-12 2.30E-12 5.22E-13 5.22E-13 5.44E-12 9.84E-13 9.84E-13
3.84E-14
res: 3.84E-14 2.28E-12 4.22E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.72E-01 1.15E-01 1.86E-01 1.86E-01
2.93E-01
ene: 2.93E-01 3.36E-01 3.77E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7591E-01 -6.7164E-01 -6.7164E-01 1.1517E-01 1.8556E-01
1.8556E-01 2.9305E-01 2.9305E-01 3.3597E-01 3.7744E-01

Non-SCF iterations; k pt # 30 k= -0.12500 -0.22500 -0.42500 band
residuals:
res: 2.99E-12 2.22E-12 7.80E-13 4.50E-13 5.68E-12 1.55E-12 1.59E-12
9.55E-14
res: 8.41E-14 2.93E-12 4.03E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.33E-01 1.77E-01 1.84E-01
2.92E-01
ene: 2.96E-01 3.48E-01 3.54E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7582E-01 -6.7274E-01 -6.7135E-01 1.3274E-01 1.7697E-01
1.8394E-01 2.9233E-01 2.9572E-01 3.4841E-01 3.5406E-01

Non-SCF iterations; k pt # 31 k= -0.07500 -0.27500 -0.37500 band
residuals:
res: 2.98E-12 2.12E-12 1.07E-12 3.36E-13 5.50E-12 2.09E-12 2.61E-12
1.17E-13
res: 2.25E-13 3.37E-12 4.01E-12
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.50E-01 1.70E-01 1.79E-01
2.91E-01
ene: 2.95E-01 3.41E-01 3.60E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7554E-01 -6.7390E-01 -6.7101E-01 1.5043E-01 1.7022E-01
1.7890E-01 2.9144E-01 2.9490E-01 3.4064E-01 3.6049E-01

Non-SCF iterations; k pt # 32 k= -0.02500 -0.32500 -0.32500 band
residuals:
res: 2.92E-12 1.41E-12 2.03E-12 2.33E-13 2.77E-12 1.70E-11 1.73E-12
1.32E-13
res: 4.70E-13 3.11E-12 3.39E-12
ene: -1.35E+00 -6.75E-01 -6.75E-01 -6.71E-01 1.65E-01 1.65E-01 1.70E-01
2.91E-01
ene: 2.91E-01 3.40E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3450E+00 -6.7502E-01 -6.7502E-01 -6.7074E-01 1.6548E-01 1.6548E-01
1.7039E-01 2.9131E-01 2.9131E-01 3.3984E-01 3.7505E-01

Non-SCF iterations; k pt # 33 k= -0.17500 -0.17500 -0.37500 band
residuals:
res: 3.03E-12 2.12E-12 8.30E-13 5.92E-13 5.64E-12 4.26E-12 1.11E-12
1.50E-13
res: 3.38E-14 3.54E-12 3.86E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.72E-01 1.47E-01 1.71E-01 1.81E-01
2.94E-01
ene: 2.97E-01 3.37E-01 3.59E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7552E-01 -6.7300E-01 -6.7176E-01 1.4726E-01 1.7093E-01
1.8148E-01 2.9410E-01 2.9695E-01 3.3744E-01 3.5946E-01

Non-SCF iterations; k pt # 34 k= -0.12500 -0.22500 -0.32500 band
residuals:
res: 3.03E-12 2.06E-12 1.00E-12 5.00E-13 2.24E-12 7.73E-12 1.33E-12
3.75E-13
res: 2.49E-14 7.75E-12 2.81E-12
ene: -1.35E+00 -6.75E-01 -6.74E-01 -6.71E-01 1.58E-01 1.64E-01 1.79E-01
2.94E-01
ene: 2.97E-01 3.32E-01 3.65E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7532E-01 -6.7365E-01 -6.7149E-01 1.5821E-01 1.6441E-01
1.7940E-01 2.9360E-01 2.9679E-01 3.3240E-01 3.6534E-01

Non-SCF iterations; k pt # 35 k= -0.07500 -0.37500 0.02500 band
residuals:
res: 2.78E-12 2.27E-12 1.85E-13 5.65E-14 3.52E-12 4.94E-12 7.74E-14
3.88E-13
res: 2.91E-13 8.28E-13 6.21E-12
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.01E-01 1.79E-01 2.07E-01
2.78E-01
ene: 2.95E-01 3.15E-01 3.93E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3452E+00 -6.7677E-01 -6.7214E-01 -6.6987E-01 1.0137E-01 1.7852E-01
2.0685E-01 2.7828E-01 2.9480E-01 3.1501E-01 3.9339E-01

Non-SCF iterations; k pt # 36 k= -0.17500 -0.27500 0.02500 band
residuals:
res: 2.74E-12 2.20E-12 4.53E-13 9.90E-14 3.68E-12 3.19E-12 1.27E-12
2.39E-13
res: 2.73E-13 1.30E-12 2.55E-11
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 9.35E-02 1.88E-01 2.07E-01
2.73E-01
ene: 2.94E-01 3.10E-01 4.10E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7588E-01 -6.7225E-01 -6.7031E-01 9.3522E-02 1.8815E-01
2.0710E-01 2.7278E-01 2.9439E-01 3.0982E-01 4.0986E-01

Non-SCF iterations; k pt # 37 k= -0.12500 -0.32500 0.07500 band
residuals:
res: 2.66E-12 2.16E-12 2.85E-13 1.04E-13 3.92E-12 4.29E-12 2.68E-13
5.40E-13
res: 2.10E-13 6.74E-13 8.48E-12
ene: -1.35E+00 -6.76E-01 -6.72E-01 -6.70E-01 8.77E-02 1.90E-01 2.14E-01
2.67E-01
ene: 2.95E-01 3.01E-01 4.16E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7584E-01 -6.7206E-01 -6.7027E-01 8.7673E-02 1.9013E-01
2.1393E-01 2.6737E-01 2.9518E-01 3.0139E-01 4.1625E-01

Non-SCF iterations; k pt # 38 k= -0.22500 -0.22500 0.07500 band
residuals:
res: 2.61E-12 2.08E-12 4.59E-13 1.11E-13 4.07E-12 6.97E-13 2.37E-12
1.39E-13
res: 6.54E-13 5.74E-13 6.61E-12
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 8.29E-02 1.97E-01 2.16E-01
2.62E-01
ene: 2.92E-01 2.99E-01 4.34E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7518E-01 -6.7216E-01 -6.7060E-01 8.2917E-02 1.9679E-01
2.1566E-01 2.6201E-01 2.9215E-01 2.9905E-01 4.3353E-01

Non-SCF iterations; k pt # 39 k= -0.17500 -0.27500 0.12500 band
residuals:
res: 2.54E-12 2.00E-12 3.53E-13 1.83E-13 3.47E-12 3.05E-12 7.83E-13
6.54E-13
res: 4.48E-13 2.49E-13 2.17E-11
ene: -1.35E+00 -6.75E-01 -6.72E-01 -6.71E-01 7.72E-02 2.02E-01 2.24E-01
2.54E-01
ene: 2.86E-01 2.96E-01 4.46E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7473E-01 -6.7202E-01 -6.7089E-01 7.7228E-02 2.0222E-01
2.2353E-01 2.5361E-01 2.8582E-01 2.9646E-01 4.4585E-01

Non-SCF iterations; k pt # 40 k= -0.22500 -0.22500 0.17500 band
residuals:
res: 2.47E-12 1.83E-12 3.67E-13 2.90E-13 3.58E-12 2.50E-13 1.55E-12
3.03E-13
res: 1.77E-13 3.15E-13 1.43E-11
ene: -1.35E+00 -6.74E-01 -6.72E-01 -6.72E-01 7.16E-02 2.13E-01 2.32E-01
2.41E-01
ene: 2.74E-01 2.97E-01 4.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3453E+00 -6.7377E-01 -6.7199E-01 -6.7160E-01 7.1627E-02 2.1284E-01
2.3247E-01 2.4145E-01 2.7432E-01 2.9659E-01 4.7436E-01

Non-SCF iterations; k pt # 41 k= -0.22500 -0.22500 -0.32500 band
residuals:
res: 3.05E-12 2.00E-12 8.86E-13 8.86E-13 7.87E-12 1.79E-12 1.79E-12
1.97E-13
res: 1.97E-13 3.48E-12 3.46E-12
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.73E-01 1.59E-01 1.74E-01 1.74E-01
2.97E-01
ene: 2.97E-01 3.21E-01 3.75E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7472E-01 -6.7291E-01 -6.7291E-01 1.5941E-01 1.7368E-01
1.7368E-01 2.9720E-01 2.9720E-01 3.2138E-01 3.7469E-01

Non-SCF iterations; k pt # 42 k= -0.17500 -0.27500 -0.27500 band
residuals:
res: 3.07E-12 1.26E-12 1.86E-12 7.30E-13 2.45E-12 1.67E-11 1.64E-12
7.86E-14
res: 7.89E-14 3.20E-12 3.91E-12
ene: -1.35E+00 -6.74E-01 -6.74E-01 -6.72E-01 1.68E-01 1.68E-01 1.72E-01
2.97E-01
ene: 2.97E-01 3.19E-01 3.85E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7414E-01 -6.7414E-01 -6.7233E-01 1.6791E-01 1.6791E-01
1.7192E-01 2.9711E-01 2.9711E-01 3.1936E-01 3.8533E-01

Non-SCF iterations; k pt # 43 k= -0.07500 -0.47500 0.02500 band
residuals:
res: 2.86E-12 2.32E-12 6.95E-14 5.63E-14 3.85E-12 4.22E-12 6.37E-14
3.84E-13
res: 1.81E-13 1.34E-13 5.38E-12
ene: -1.35E+00 -6.77E-01 -6.72E-01 -6.70E-01 1.24E-01 1.63E-01 2.04E-01
2.78E-01
ene: 2.97E-01 3.29E-01 3.74E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7748E-01 -6.7239E-01 -6.6986E-01 1.2439E-01 1.6267E-01
2.0387E-01 2.7831E-01 2.9678E-01 3.2859E-01 3.7436E-01

Non-SCF iterations; k pt # 44 k= -0.17500 -0.37500 0.02500 band
residuals:
res: 2.88E-12 2.28E-12 4.49E-13 1.28E-13 3.64E-12 4.68E-12 5.93E-13
5.42E-13
res: 5.09E-13 9.82E-13 1.69E-11
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.28E-01 1.68E-01 2.00E-01
2.76E-01
ene: 2.96E-01 3.33E-01 3.71E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7681E-01 -6.7293E-01 -6.7034E-01 1.2754E-01 1.6788E-01
2.0049E-01 2.7592E-01 2.9598E-01 3.3286E-01 3.7113E-01

Non-SCF iterations; k pt # 45 k= -0.12500 -0.42500 0.07500 band
residuals:
res: 2.78E-12 2.32E-12 1.84E-13 1.18E-13 4.01E-12 4.85E-12 1.81E-13
6.07E-13
res: 5.51E-13 7.12E-13 3.83E-12
ene: -1.35E+00 -6.77E-01 -6.73E-01 -6.70E-01 1.22E-01 1.68E-01 2.08E-01
2.70E-01
ene: 2.98E-01 3.24E-01 3.79E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7714E-01 -6.7256E-01 -6.7025E-01 1.2151E-01 1.6753E-01
2.0825E-01 2.6971E-01 2.9790E-01 3.2432E-01 3.7855E-01

Non-SCF iterations; k pt # 46 k= -0.27500 -0.27500 0.02500 band
residuals:
res: 2.82E-12 2.25E-12 8.45E-13 1.29E-13 4.66E-12 1.51E-12 2.73E-12
3.77E-13
res: 4.19E-13 1.78E-12 5.13E-12
ene: -1.35E+00 -6.76E-01 -6.74E-01 -6.71E-01 1.27E-01 1.76E-01 1.94E-01
2.79E-01
ene: 2.92E-01 3.36E-01 3.72E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7616E-01 -6.7350E-01 -6.7056E-01 1.2723E-01 1.7583E-01
1.9449E-01 2.7852E-01 2.9207E-01 3.3640E-01 3.7192E-01

Non-SCF iterations; k pt # 47 k= -0.22500 -0.32500 0.07500 band
residuals:
res: 2.73E-12 2.26E-12 6.17E-13 1.33E-13 4.45E-12 3.32E-12 1.82E-12
4.00E-13
res: 5.68E-13 1.25E-12 3.11E-11
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.18E-01 1.78E-01 2.06E-01
2.69E-01
ene: 2.93E-01 3.24E-01 3.87E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7629E-01 -6.7313E-01 -6.7067E-01 1.1764E-01 1.7778E-01
2.0592E-01 2.6874E-01 2.9273E-01 3.2368E-01 3.8706E-01

Non-SCF iterations; k pt # 48 k= -0.17500 -0.37500 0.12500 band
residuals:
res: 2.65E-12 2.27E-12 3.56E-13 2.05E-13 3.72E-12 4.05E-12 4.77E-13
9.81E-13
res: 6.52E-13 9.92E-13 7.15E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.12E-01 1.78E-01 2.16E-01
2.60E-01
ene: 2.96E-01 3.13E-01 3.95E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7642E-01 -6.7272E-01 -6.7085E-01 1.1224E-01 1.7826E-01
2.1615E-01 2.5962E-01 2.9616E-01 3.1344E-01 3.9478E-01

Non-SCF iterations; k pt # 49 k= -0.27500 -0.27500 0.12500 band
residuals:
res: 2.59E-12 2.21E-12 6.41E-13 1.98E-13 3.85E-12 8.09E-13 2.99E-12
2.44E-13
res: 6.87E-13 9.72E-13 6.11E-12
ene: -1.35E+00 -6.76E-01 -6.73E-01 -6.71E-01 1.09E-01 1.85E-01 2.15E-01
2.60E-01
ene: 2.90E-01 3.11E-01 4.09E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7576E-01 -6.7311E-01 -6.7114E-01 1.0870E-01 1.8533E-01
2.1541E-01 2.6021E-01 2.8976E-01 3.1133E-01 4.0899E-01

Non-SCF iterations; k pt # 50 k= -0.22500 -0.32500 0.17500 band
residuals:
res: 2.49E-12 2.16E-12 4.89E-13 3.45E-13 3.62E-12 2.93E-12 1.27E-12
1.43E-12
res: 7.28E-13 7.58E-13 3.35E-11
ene: -1.35E+00 -6.75E-01 -6.73E-01 -6.72E-01 1.04E-01 1.89E-01 2.26E-01
2.51E-01
ene: 2.92E-01 3.00E-01 4.22E-01
eigenvalues (hartree) for 11 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.3451E+00 -6.7547E-01 -6.7285E-01 -6.7164E-01 1.0363E-01 1.8890E-01
2.2644E-01 2.5051E-01 2.9154E-01 2.9994E-01 4.2219E-01
vtowfk : prtvol=0 or 1, do not print more k-points.
newocc : new Fermi energy is 0.158344 , with nelect= 10.000000
Number of bissection calls = 50
newocc : computed new occ. numbers for occopt= 4 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.033 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.003 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.004 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.001 0.021 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.100 0.002 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.002 0.002 0.002 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.018 0.001 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.887 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.510 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 0.005 0.005 0.001 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.028 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.005 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000
newocc : prtvol=0, stop printing more k-point informations
mkrho : number of one-way 3D ffts skipped in mkrho until now = 10420
Total charge density [el/Bohr^3]
, Maximum= 6.3945E-01 at reduced coord. 0.0000 0.9333 0.9333
, Minimum= 8.4128E-03 at reduced coord. 0.5000 0.0000 0.0000

*********** RHO (atom 1) **********
2.00487 0.01043 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01043 1.01049 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99793 0.00000 0.00000 0.00322 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99793 0.00000 0.00000 0.00322
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99793 0.00000 0.00000
0.00322 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00322 0.00000 0.00000 0.00485 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 0.00485
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000
0.00485 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04266 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04266 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08157 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04266 ...
... only 12 components have been written...

Total charge density [el/Bohr^3]
, Maximum= 7.6357E-01 at reduced coord. 0.9259 0.9444 0.9815
, Minimum= 8.4128E-03 at reduced coord. 0.5000 0.0000 0.0000
ETOT 6 -37.005100308278 -4.378E-11 7.684E-07 3.039E-09 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.0519049E-01 hartree

At SCF step 6, etot is converged :
for the second time, diff in etot= 4.378E-11 < toldfe= 1.000E-09
forstrnps : usepaw= 1
strhar : before mpi_comm, harstr= 7.846279732320072E-002
7.846279732320073E-002 7.846279732320072E-002 -1.963693422278590E-016
-4.398472688502131E-017 4.594984332265128E-017
strhar : after mpi_comm, harstr= 7.846279732320072E-002
7.846279732320073E-002 7.846279732320072E-002 -1.963693422278590E-016
-4.398472688502131E-017 4.594984332265128E-017
strhar : ehart,ucvol= 9.59515094434966 256.121956579026

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.12688147E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.12688147E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.12688147E-08 sigma(2 1)= 0.00000000E+00

ioarr: writing density data
ioarr: file name is expl.out_TIM3_DEN
ioarr: data written to disk file expl.out_TIM3_DEN

PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.689429571701476
Compensation charge over fine fft grid = 0.689432308504873

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
1.68354 -0.45823 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45823 0.12839 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05355 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000 -0.05355
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02311 0.00000 0.00000
-0.05355 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.05355 0.00000 0.00000 0.44420 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.05355 0.00000 0.00000 0.44420
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.05355 0.00000 0.00000
0.44420 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.07469 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07469 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.07464 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07469 ...
... only 12 components have been written...

Augmentation waves occupancies Rhoij:
2.00487 0.01043 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.01043 1.01049 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99793 0.00000 0.00000 0.00322 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99793 0.00000 0.00000 0.00322
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99793 0.00000 0.00000
0.00322 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00322 0.00000 0.00000 0.00485 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 0.00485
0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000
0.00485 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.04266 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04266 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08157 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04266 ...
... only 12 components have been written...

Unit cell characteristics :
acell= 8.0012701794E+00 8.0012701794E+00 8.0012701794E+00
rprim= -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
ucvol= 2.5612195658E+02 Bohr^3
lengths= 6.9293032379E+00 6.9293032379E+00 6.9293032379E+00 Bohr
angles (23,13,12)= 109.47122063 109.47122063 109.47122063 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 4.1269E-06 < tolmxf= 5.0000E-05 ha/bohr (free
atoms)

From Broyden minimization, approx. inverse Hessian(ndim,ndim):

1
3.11720212406153E-02 1.55860106203076E-02 1.55860106203076E-02
0.00000000000000E+00
2
1.55860106203076E-02 3.11720212406153E-02 1.55860106203076E-02
0.00000000000000E+00
3
1.55860106203076E-02 1.55860106203076E-02 3.11720212406153E-02
0.00000000000000E+00
4
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.62563480394969E-01
================================================================================

----iterations are completed or convergence reached----

outwf : write wavefunction to file expl.out_WFK

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.12688147E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.12688147E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.12688147E-08 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -1.2142E-03
GPa]
- sigma(1 1)= 1.21417024E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.21417024E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.21417024E-03 sigma(2 1)= 0.00000000E+00

gstate : exiting

== END DATASET(S)
==============================================================
================================================================================
npband= 0 1
npband= 1 1

-outvars: echo values of variables after computation --------
npband= 0 1
npband= 1 1
acell 8.0012701794E+00 8.0012701794E+00 8.0012701794E+00 Bohr
amu 4.00780000E+01
dilatmx 1.05000000E+00
ecut 1.80000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -3.7005100308E+01
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
ionmov 3
ixc 7
kpt -2.50000000E-02 -2.50000000E-02 7.50000000E-02
-2.50000000E-02 -2.50000000E-02 1.75000000E-01
-2.50000000E-02 -2.50000000E-02 2.75000000E-01
-2.50000000E-02 -2.50000000E-02 3.75000000E-01
-2.50000000E-02 -2.50000000E-02 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 2.50000000E-02
-7.50000000E-02 -7.50000000E-02 2.25000000E-01
-2.50000000E-02 -1.25000000E-01 2.75000000E-01
-7.50000000E-02 -7.50000000E-02 3.25000000E-01
-2.50000000E-02 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -7.50000000E-02 4.25000000E-01
-2.50000000E-02 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -7.50000000E-02 -4.75000000E-01
-2.50000000E-02 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -1.25000000E-01 7.50000000E-02
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-7.50000000E-02 -1.75000000E-01 4.25000000E-01
-2.50000000E-02 -2.25000000E-01 4.75000000E-01
-1.25000000E-01 -1.25000000E-01 4.75000000E-01
-7.50000000E-02 -1.75000000E-01 -4.75000000E-01
-2.50000000E-02 -2.25000000E-01 -4.25000000E-01
-1.25000000E-01 -1.25000000E-01 -4.25000000E-01
-7.50000000E-02 -1.75000000E-01 -3.75000000E-01
-7.50000000E-02 -2.75000000E-01 2.50000000E-02
-1.75000000E-01 -1.75000000E-01 2.50000000E-02
-1.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -1.75000000E-01 1.25000000E-01
-1.75000000E-01 -1.75000000E-01 -4.75000000E-01
-1.25000000E-01 -2.25000000E-01 -4.25000000E-01
-7.50000000E-02 -2.75000000E-01 -3.75000000E-01
-2.50000000E-02 -3.25000000E-01 -3.25000000E-01
-1.75000000E-01 -1.75000000E-01 -3.75000000E-01
-1.25000000E-01 -2.25000000E-01 -3.25000000E-01
-7.50000000E-02 -3.75000000E-01 2.50000000E-02
-1.75000000E-01 -2.75000000E-01 2.50000000E-02
-1.25000000E-01 -3.25000000E-01 7.50000000E-02
-2.25000000E-01 -2.25000000E-01 7.50000000E-02
-1.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -2.25000000E-01 1.75000000E-01
-2.25000000E-01 -2.25000000E-01 -3.25000000E-01
-1.75000000E-01 -2.75000000E-01 -2.75000000E-01
-7.50000000E-02 -4.75000000E-01 2.50000000E-02
-1.75000000E-01 -3.75000000E-01 2.50000000E-02
-1.25000000E-01 -4.25000000E-01 7.50000000E-02
-2.75000000E-01 -2.75000000E-01 2.50000000E-02
-2.25000000E-01 -3.25000000E-01 7.50000000E-02
-1.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.75000000E-01 -2.75000000E-01 1.25000000E-01
-2.25000000E-01 -3.25000000E-01 1.75000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 8.01000000E+01
kptrlatt 10 0 10 0 10 10 -10-10 0
P mkmem 70
natom 1
nband 11
ngfft 30 30 30
ngfftdg 54 54 54
nkpt 70
nstep 20
nsym 48
ntime 20
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.004543
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.004641
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.033083
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000001 0.003377
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.003847
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000555 0.020603
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000002
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.099641 0.001829
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.002261 0.002261
0.001646 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.017718 0.001140
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.886950 0.000021
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.510494 0.000104
0.000104 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.004887 0.004887
0.000534 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.027682
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.004924
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.005178
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000009
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optcell 1
pawecutdg 6.00000000E+01 Hartree
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
strten 4.1268814712E-08 4.1268814712E-08 4.1268814711E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-09 Hartree
tsmear 5.00000000E-03 Hartree
typat 1
useylm 1
wtk 0.00400 0.01200 0.01200 0.01200 0.01200 0.01200
0.00400 0.01200 0.01200 0.02400 0.01200 0.02400
0.01200 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.01200 0.02400 0.02400 0.01200 0.01200
0.02400 0.01200 0.02400 0.01200 0.00400 0.01200
0.01200 0.00400 0.01200 0.01200 0.02400 0.02400
0.02400 0.01200 0.02400 0.01200 0.00400 0.00400
0.01200 0.02400 0.02400 0.01200 0.02400 0.02400
0.01200 0.02400
outvar1 : prtvol=0, do not print more k-points.
znucl 20.00000

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

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

Suggested references for the acknowledgment of ABINIT usage.

The users of ABINIT have little formal obligations with respect to the
ABINIT group
(those specified in the GNU General Public License,
http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by
ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the
present run.
Note also that it will be of great value to readers of publications
presenting these results,
to read papers enabling them to understand the theoretical formalism and
details
of the ABINIT implementation.
For information on why they are suggested, see also
http://www.abinit.org/about/?text=acknowledgments.

[1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat.
Science 42, 337, (2008).
Comment : PAW calculations. Strong suggestiong to cite this paper.

[2] A brief introduction to the ABINIT software package.
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R.
Caracas, F. Jollet,
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V.
Olevano, F. Bruneval,
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
Z. Kristallogr. 220, 558-562 (2005).
Comment : the second generic paper describing the ABINIT project. Note that
this paper
should be cited, especially if you are using the GW part of ABINIT, as the
authors
of this part are not in the list of authors of the first paper.
The .pdf of the latter paper is available at
http://www.abinit.org/about/zfk_0505-06_558-562.pdf.
Note that it should not redistributed (Copyright by Oldenburg
Wissenshaftverlag,
the licence allows the authors to put it on the Web).

[3] First-principles computation of material properties : the ABINIT
software project.
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese,
L. Sindic,
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph.
Ghosez, J.-Y. Raty, D.C. Allan.
Computational Materials Science 25, 478-492 (2002).
http://dx.doi.org/10.1016/S0927-0256(02)00325-7
Comment : the original paper describing the ABINIT project.

And optionally :

[4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
on computers with overlapping multiply-add instructions.
S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).

[5] Iterative minimization techniques for ab initio total-energy
calculations:
molecular dynamics and conjugate gradients.
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev.
Mod. Phys. 64, 1045 (1992).

Calculation completed.
.Delivered 0 WARNINGs and 4 COMMENTs to log file.

[abinit-forum] warning in structural optimisation ?, hichem.bouderba, 08/09/2009
- Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/10/2009
  - Re: Re: [abinit-forum] warning in structural optimisation ?, hichem.bouderba, 08/11/2009
    - Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/11/2009
      - Re: [abinit-forum] warning in structural optimisation ?, hichem bouderba, 08/12/2009
        
        Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/12/2009
        
        Re: [abinit-forum] warning in structural optimisation ?, hichem bouderba, 08/13/2009