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- From: <Dubinin@kristall.uni-frankfurt.de>
- To: <forum@abinit.org>
- Subject: Generation of alchemical pseudoatoms with abinit
- Date: Thu, 13 Feb 2003 17:43:00 +0100 (CET)
Dear all,
I have been trying to generate alchemical pseudoatoms with abinit v3.4.3
I tried to reproduce the 1st example described on the page of "mixalch"
variable. The structure is Ba(0.25)Sr(0.75)ZrO3,
where BaSr is a pseudoatom with the mixing coeficients 0.25 for Ba and
0.75 for Sr (mixalch= 0.25 0.75). But the calculations failed because
of the lack of convergence (even in the case of a huge cut-off energy 110
Ha
and quite dense k-point sampling 4x4x4 grid).
Troullier-Martins pseudopotentials have been used for each atom.
Moreover I tried to perform a calculation with mixalch= 1.0 0.0 that
means a pure BaZrO3 structure. It seems that there is no difference in
outputs despite of the difference in pseudopotentials
BaSr(generated alchemical) and Ba(pure). For instance the calculated
number of bands (nband) is the same for both structures.
Has anyone performed alchemical calculation successfully ? May be somebody
can give me a hint what is going wrong in my calculation ?
The input with comments and output log file for mixalch 0.25 0.75 are
attached.
Many thanks in advance,
Oleksiy.
# Structure optimization of [Ba/Sr]ZrO3
#Specific to ground state calculation-----DATASET 1--------
kptopt 1 # Automatic generation of k points, taking
# into account the symmetry
tolvrs 1.0d-14 # SCF stopping criterion
iscf 5 # Self-consistent calculation, using algorithm 5
#######################################################################
#Common input variables
#Definition of the unit cell
acell 3*4.197 angstrom # Experimental value for pure BaZrO3 structure
spgroup 221 #Space group is Pm-3m.
#Definition of the atoms
natom 5 # There are 5 atoms in the unit cell
natrd 3 # Three atoms to be read
type 1 2 3 # Description of the atomic positions
xred 0.5 0.0 0.0 # within the unit cell.
0.0 0.0 0.0 #
0.5 0.5 0.5 #
#Definition of alchemical calculation
algalch 1 # Alchemy algorithm(now only 1 available)
npsp 4 # Number of psps to be read: O, Zr, Ba and Sr
zatnum 8 40 56 38 # Atomic numbers of atoms. Atoms wich have to be
mixed are
# on the last two positions.
ntype 3 #3 types of atoms: 1 Ba/Sr(alchemical) + 1 Zr(pure)
+ 1 O(pure)
ntypalch 1 # Number of alchemical atoms
mixalch 0.25 0.75 # Mxing coeficients for Ba and Sr atoms
#Definition of the planewave basis set
ecut 80.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
ngkpt 4 4 4 # This is a 4x4x4 k-point grid
nshiftk 1
shiftk 0.0 0.0 0.0
#Definition of the SCF procedure
nstep 100
#Model Dielectric macroscopic constant
diemac 9.0
#Definition of the structure optimization
optcell 1 # Modification of the volume only. Because atoms are on the
high
ionmov 2 # symmetry positions.
ecutsm 0.5 # Energy cut-off smearing
#The number of a time steps
ntime 30
ABINIT
Give name for formatted input file:
BaSr_Alch.in
Give name for formatted output file:
BaSr_Alch.out
Give root name for generic input files:
BaSr_Alchi
Give root name for generic output files:
BaSr_Alcho
Give root name for generic temporary files:
BaSr_Alch
Version 3.4.3 of ABINIT
(sequential version, prepared for a P6/DOS/Windows computer)
Copyright (C) 1998-2002 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Tue 11 Feb 2003.
- input file -> BaSr_Alch.in
- output file -> BaSr_Alch.out
- root for input files -> BaSr_Alchi
- root for output files -> BaSr_Alcho
instrng : 88 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is TM_psps\8o_pspnc.psp
read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is TM_psps\40zr_pspnc.psp
read the values zionpsp= 4.0 , pspcod= 1 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 3 , psp file is TM_psps\56ba_pspnc.psp
read the values zionpsp= 8.0 , pspcod= 1 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 4 , psp file is TM_psps\38sr_pspnc.psp
read the values zionpsp= 8.0 , pspcod= 1 , lmax= 2
iofn2 : deduce mpsang = 3, n1xccc =2501.
invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xred
1 0 0
0 1 0
0 0 1
0.000000 0.000000 0.000000
0 1 0
0 0 1
1 0 0
0.000000 0.000000 0.000000
-1 0 0
0 -1 0
0 0 1
0.000000 0.000000 0.000000
-1 0 0
0 1 0
0 0 -1
0.000000 0.000000 0.000000
0 1 0
1 0 0
0 0 -1
0.000000 0.000000 0.000000
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symaxes : the symmetry operation no. 5 is a tertiary 2-axis
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symaxes : the symmetry operation no. 9 is a 4-axis
symaxes : the symmetry operation no. 10 is a 2-axis
symaxes : the symmetry operation no. 11 is a tertiary 2-axis
symaxes : the symmetry operation no. 12 is a 3-axis
symaxes : the symmetry operation no. 13 is a 4-axis
symaxes : the symmetry operation no. 14 is a 4-axis
symaxes : the symmetry operation no. 15 is a 4-axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symaxes : the symmetry operation no. 18 is a 4-axis
symaxes : the symmetry operation no. 19 is a tertiary 2-axis
symaxes : the symmetry operation no. 20 is a 3-axis
symaxes : the symmetry operation no. 21 is a tertiary 2-axis
symaxes : the symmetry operation no. 22 is a 4-axis
symaxes : the symmetry operation no. 23 is a tertiary 2-axis
symaxes : the symmetry operation no. 24 is a tertiary 2-axis
symspgr : the symmetry operation no. 25 is an inversion
symspgr : the symmetry operation no. 26 is a -3 axis
symplanes : the symmetry operation no. 27 is a mirror plane
symplanes : the symmetry operation no. 28 is a mirror plane
symplanes : the symmetry operation no. 29 is a mirror plane
symspgr : the symmetry operation no. 30 is a -3 axis
symspgr : the symmetry operation no. 31 is a -3 axis
symspgr : the symmetry operation no. 32 is a -3 axis
symspgr : the symmetry operation no. 33 is a -4 axis
symplanes : the symmetry operation no. 34 is a mirror plane
symplanes : the symmetry operation no. 35 is a mirror plane
symspgr : the symmetry operation no. 36 is a -3 axis
symspgr : the symmetry operation no. 37 is a -4 axis
symspgr : the symmetry operation no. 38 is a -4 axis
symspgr : the symmetry operation no. 39 is a -4 axis
symspgr : the symmetry operation no. 40 is a -3 axis
symspgr : the symmetry operation no. 41 is a -3 axis
symspgr : the symmetry operation no. 42 is a -4 axis
symplanes : the symmetry operation no. 43 is a mirror plane
symspgr : the symmetry operation no. 44 is a -3 axis
symplanes : the symmetry operation no. 45 is a mirror plane
symspgr : the symmetry operation no. 46 is a -4 axis
symplanes : the symmetry operation no. 47 is a mirror plane
symplanes : the symmetry operation no. 48 is a mirror plane
symspgr : spgroup= 221 Pm -3 m (=Oh^1)
getkgrid : length of smallest supercell vector (bohr)= 3.172472E+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= 10 and mkmem = 10, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 10 and mkqmem = 10, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 10 and mk1mem = 10, ground state wf handled in
core.
abinit : after indefo
Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
invars2m : npspalch= 2
invars2 : dtset%ziontypat= 6.000000000000000 4.000000000000000
0.0000000000000000E+000
invars2 : zionpsp= 6.000000000000000 4.000000000000000
8.000000000000000 8.000000000000000
invars2 : npspalch,ntypalch= 2 1
invars2 : mixalch= 0.2500000000000000 0.7500000000000000
invars2: take the default value of fband= 1.25000000E-01
getkgrid : length of smallest supercell vector (bohr)= 3.172472E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 7
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
For input ecut= 8.000000E+01 best grid ngfft= 64 64 64
max ecut= 8.033301E+01
getng: value of mgfft= 64 and nfft= 262144
getng: values of ngfft(4),ngfft(5),ngfft(6) 65 65 64
getmpw: optimal value of mpw= 17080
iofn2 : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 5 ixc =
1
lmnmax = 4 lnmax = 4 mband = 12 mffmem =
1
mgfft = 64 mkmem = 10 mpssoang= 3 mpw =
17080
mqgrid = 1201 natom = 5 nfft = 262144 nkpt =
10
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 48 n1xccc = 2501 ntype = 3 occopt =
1
================================================================================
This job should need less than 97.233 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 31.276 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
================================================================================
Biggest array : cg(disk), with 31.2764 MBytes.
memana : allocated an array of 31.276 Mbytes, for testing purposes.
memana : allocated 97.233 Mbytes, for testing purposes.
The job will continue.
abinit : before outvars, ndtset_alloc= 1
abinit : before outvars, ndtset_alloc= 1
-outvars: echo values of preprocessed input variables --------
acell 7.9311805841E+00 7.9311805841E+00 7.9311805841E+00 Bohr
algalch 1
amu 1.59994000E+01 9.12240000E+01 0.00000000E+00
diemac 9.00000000E+00
ecut 8.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 2
istwfk 2 0 3 0 0 7 0 0 0 9
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 3.17247223E+01
kptopt 1
kptrlatt 4 0 0 0 4 0 0 0 4
mixalch 2.50000000E-01 7.50000000E-01
mkmem 10
natom 5
nband 12
ngfft 64 64 64
nkpt 10
npsp 4
nstep 100
nsym 48
ntime 30
ntypalch 1
ntype 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
optcell 1
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
0 1 0 1 0 0 0 0 -1 0 0 1 1 0 0 0 1 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0
0 0 1 0 1 0 -1 0 0 1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1 0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0 1 0
0 -1 0 1 0 0 0 0 1 0 0 -1 -1 0 0 0 1 0
0 0 -1 1 0 0 0 -1 0 1 0 0 0 0 1 0 -1 0
0 0 -1 0 -1 0 -1 0 0 0 0 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
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 0 -1 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1 0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0 -1 0
0 1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0 -1 0 0 0 0 -1 0 1 0
0 0 1 0 1 0 1 0 0 0 0 -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
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
tolvrs 1.00000000E-14
type 1 2 3 1 1
wtk 0.01563 0.09375 0.04688 0.18750 0.18750 0.04688
0.12500 0.18750 0.09375 0.01563
xangst 2.0985000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0985000000E+00 2.0985000000E+00 2.0985000000E+00
0.0000000000E+00 2.0985000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0985000000E+00
xcart 3.9655902920E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9655902920E+00 3.9655902920E+00 3.9655902920E+00
0.0000000000E+00 3.9655902920E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.9655902920E+00
xred 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
ziontypat 6.00000000E+00 4.00000000E+00 0.00000000E+00
znucl 8.00000 40.00000 56.00000 38.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
iofn2 : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
Unit cell volume ucvol= 4.9890001E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
ecut(hartree)= 80.000 => boxcut(ratio)= 2.00416
- pspatm: opening atomic psp file TM_psps\8o_pspnc.psp
Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
8.00000 6.00000 940714 zatom, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.56990156784787 3.95561236318184 0.63894027514378
rchrg,fchrg,qchrg
pspatm: epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file TM_psps\40zr_pspnc.psp
Troullier-Martins psp for element Zr Thu Oct 27 17:39:38 EDT 1994
40.00000 4.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.092 6.343 0 2.8182005 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.621 2.683 1 3.3994115 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 9.141 12.169 1 2.5183299 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
3.37554947056294 0.06892241504968 2.31334764184227
rchrg,fchrg,qchrg
pspatm: epsatm= 88.53260037
--- l ekb(1:nproj) -->
1 0.374521
2 -3.557068
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file TM_psps\56ba_pspnc.psp
Troullier-Martins psp for element Ba Thu Oct 27 17:45:27 EDT 1994
56.00000 8.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.136 6.531 0 3.3606525 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 3.684 8.871 1 2.4896211 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 4.356 5.823 1 2.7860712 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2.29351246205421 0.45434617287240 4.78340519141650
rchrg,fchrg,qchrg
pspatm: epsatm= 174.17887550
--- l ekb(1:nproj) -->
1 -2.337834
2 -1.872976
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file TM_psps\38sr_pspnc.psp
Troullier-Martins psp for element Sr Thu Oct 27 17:38:43 EDT 1994
38.00000 8.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.366 4.501 0 3.4899770 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 5.648 7.450 1 2.2816189 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 6.873 9.594 1 2.5854217 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.59650627399569 1.18317454436055 4.20153213633989
rchrg,fchrg,qchrg
pspatm: epsatm= 123.91787608
--- l ekb(1:nproj) -->
1 -2.955237
2 -2.415270
pspatm: atomic psp has been read and splines computed
5.05446246E+03 ecore*ucvol(ha*bohr**3)
hdr_init : before transfer data from psps
wfconv: 12 bands initialized randomly with npw= 8536, for ikpt= 1
wfconv: 12 bands initialized randomly with npw= 17048, for ikpt= 2
wfconv: 12 bands initialized randomly with npw= 8496, for ikpt= 3
wfconv: 12 bands initialized randomly with npw= 17033, for ikpt= 4
wfconv: 12 bands initialized randomly with npw= 17048, for ikpt= 5
wfconv: 12 bands initialized randomly with npw= 8518, for ikpt= 6
wfconv: 12 bands initialized randomly with npw= 17043, for ikpt= 7
wfconv: 12 bands initialized randomly with npw= 17066, for ikpt= 8
wfconv: 12 bands initialized randomly with npw= 17080, for ikpt= 9
wfconv: 12 bands initialized randomly with npw= 8628, for ikpt= 10
setup2: Arith. and geom. avg. npw (full set) are 17051.359 17051.329
symatm: atom number 1 is reached starting at atom
1 5 1 1 4 4 5 5 5 1 4 5 4 1 4 4 4 1 5 4 5 5 1 1
1 5 1 1 4 4 5 5 5 1 4 5 4 1 4 4 4 1 5 4 5 5 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
symatm: atom number 4 is reached starting at atom
4 1 4 4 1 5 1 1 4 4 1 1 1 5 1 5 5 5 4 5 4 4 5 5
4 1 4 4 1 5 1 1 4 4 1 1 1 5 1 5 5 5 4 5 4 4 5 5
symatm: atom number 5 is reached starting at atom
5 4 5 5 5 1 4 4 1 5 5 4 5 4 5 1 1 4 1 1 1 1 4 4
5 4 5 5 5 1 4 4 1 5 5 4 5 4 5 1 1 4 1 1 1 1 4 4
initro : for itype= 1, take decay length= 0.5000,
initro : indeed, coreel= 2.0000, nval= 6 and densty= 0.0000E+00.
initro : for itype= 2, take decay length= 1.4000,
initro : indeed, coreel= 36.0000, nval= 4 and densty= 0.0000E+00.
initro : for itype= 3, take decay length= 0.0000,
initro : indeed, coreel= 56.0000, nval= 0 and densty= 0.0000E+00.
================================================================================
Inverse hessian has been initialized.
BROYDEN STEP NUMBER 0
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 7.9311805841E+00 7.9311805841E+00 7.9311805841E+00
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 4.9890001289E+02 Bohr^3
xred=
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ewald : nr and ng are 3 and 15
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
ecut(hartree)= 80.000 => boxcut(ratio)= 2.00416
ITER STEP NUMBER 1
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 8.49E+00 2.13E+00 1.76E+00 9.17E-01 1.03E+00 6.75E-01 7.02E-01
9.91E-01
res: 7.43E-01 6.07E-01 6.23E-01 5.27E-01
ene: -1.71E+00 -1.65E+00 -1.11E+00 -5.85E-01 -4.98E-01 -4.74E-01 -4.52E-01
-3.59E-01
ene: -2.83E-01 -2.28E-01 -5.84E-02 4.51E-02
res: 5.86E-03 1.03E-02 1.31E-01 1.46E-02 3.13E-02 1.84E-02 1.76E-02
5.81E-02
res: 5.22E-02 6.36E-02 9.94E-02 5.61E-02
ene: -1.90E+00 -1.90E+00 -1.88E+00 -6.85E-01 -6.79E-01 -6.69E-01 -6.65E-01
-6.55E-01
ene: -5.43E-01 -4.72E-01 -4.69E-01 -3.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9005E+00 -1.9003E+00 -1.8821E+00 -6.8468E-01 -6.7909E-01 -6.6936E-01
-6.6460E-01 -6.5509E-01 -5.4307E-01 -4.7165E-01 -4.6873E-01 -3.5259E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.52E+00 2.21E+00 1.76E+00 1.81E+00 7.75E-01 7.36E-01 7.16E-01
8.13E-01
res: 7.12E-01 8.10E-01 7.22E-01 6.60E-01
ene: -1.70E+00 -1.57E+00 -1.38E+00 -5.71E-01 -5.55E-01 -5.22E-01 -4.77E-01
-4.46E-01
ene: -3.72E-01 -3.34E-01 1.24E-01 2.16E-01
res: 1.23E-02 3.04E-02 5.43E-02 8.76E-03 1.16E-02 1.08E-02 2.11E-02
6.10E-02
res: 1.76E-02 2.86E-02 1.65E-01 1.79E-01
ene: -1.90E+00 -1.90E+00 -1.88E+00 -6.80E-01 -6.76E-01 -6.71E-01 -6.67E-01
-6.15E-01
ene: -5.09E-01 -4.72E-01 -4.23E-01 -2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9003E+00 -1.8982E+00 -1.8844E+00 -6.8039E-01 -6.7584E-01 -6.7135E-01
-6.6665E-01 -6.1451E-01 -5.0855E-01 -4.7233E-01 -4.2305E-01 -2.0123E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.15E+00 1.29E+00 2.36E+00 1.29E+00 1.28E+00 9.46E-01 8.68E-01
7.01E-01
res: 5.73E-01 8.29E-01 5.22E-01 7.25E-01
ene: -1.64E+00 -1.57E+00 -1.23E+00 -5.61E-01 -5.38E-01 -5.15E-01 -4.31E-01
-3.99E-01
ene: -3.84E-01 -2.96E-01 1.43E-02 1.79E-01
res: 1.99E-02 4.04E-02 4.29E-02 1.97E-02 4.99E-03 2.27E-02 3.85E-02
3.58E-02
res: 2.83E-02 1.46E-02 1.49E-01 8.15E-02
ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.81E-01 -6.76E-01 -6.72E-01 -6.63E-01
-6.56E-01
ene: -5.04E-01 -4.81E-01 -4.76E-01 -3.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9005E+00 -1.8992E+00 -1.8905E+00 -6.8109E-01 -6.7595E-01 -6.7216E-01
-6.6273E-01 -6.5620E-01 -5.0447E-01 -4.8107E-01 -4.7559E-01 -3.7509E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 3.99E+00 1.83E+00 1.89E+00 1.02E+00 9.32E-01 8.16E-01 8.10E-01
8.44E-01
res: 6.82E-01 7.42E-01 8.43E-01 6.23E-01
ene: -1.66E+00 -1.56E+00 -1.18E+00 -5.82E-01 -5.44E-01 -4.93E-01 -4.54E-01
-3.88E-01
ene: -3.50E-01 -3.14E-01 -2.32E-01 -9.81E-02
res: 1.24E-02 2.20E-02 1.20E-01 9.22E-03 6.28E-03 3.78E-02 1.86E-02
2.56E-02
res: 1.66E-02 3.21E-02 7.59E-02 8.56E-02
ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.80E-01 -6.76E-01 -6.74E-01 -6.72E-01
-6.64E-01
ene: -5.16E-01 -4.76E-01 -4.73E-01 -3.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9002E+00 -1.8997E+00 -1.8935E+00 -6.7999E-01 -6.7566E-01 -6.7373E-01
-6.7216E-01 -6.6402E-01 -5.1633E-01 -4.7607E-01 -4.7311E-01 -3.7533E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.92E+00 2.42E+00 1.62E+00 2.09E+00 7.11E-01 7.50E-01 7.13E-01
7.06E-01
res: 6.30E-01 8.46E-01 8.71E-01 8.56E-01
ene: -1.71E+00 -1.57E+00 -1.19E+00 -5.76E-01 -5.55E-01 -5.06E-01 -4.92E-01
-4.15E-01
ene: -3.77E-01 -3.62E-01 -2.81E-01 6.16E-02
res: 1.26E-02 3.55E-02 1.30E-01 7.18E-03 1.11E-02 1.58E-02 2.71E-02
2.59E-02
res: 1.26E-02 3.03E-02 4.25E-02 1.14E-01
ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.80E-01 -6.77E-01 -6.73E-01 -6.72E-01
-6.70E-01
ene: -4.92E-01 -4.82E-01 -4.76E-01 -3.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9006E+00 -1.8985E+00 -1.8925E+00 -6.7974E-01 -6.7704E-01 -6.7343E-01
-6.7176E-01 -6.6975E-01 -4.9237E-01 -4.8188E-01 -4.7589E-01 -3.8542E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 6.53E+00 5.88E+00 9.25E-01 3.64E+00 1.04E+00 8.50E-01 7.74E-01
1.03E+00
res: 9.07E-01 6.28E-01 4.12E-01 5.90E-01
ene: -1.56E+00 -1.43E+00 -1.34E+00 -5.34E-01 -4.67E-01 -4.32E-01 -4.19E-01
-3.32E-01
ene: -2.17E-01 -1.96E-01 -7.12E-02 1.40E-01
res: 2.27E-02 2.72E-02 7.15E-02 1.20E-02 2.28E-02 4.38E-02 5.63E-02
5.51E-02
res: 9.85E-02 3.85E-02 7.34E-02 1.29E-01
ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.76E-01 -6.74E-01 -6.67E-01 -6.60E-01
-6.53E-01
ene: -4.74E-01 -4.70E-01 -4.64E-01 -3.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8981E+00 -1.8975E+00 -1.8940E+00 -6.7642E-01 -6.7418E-01 -6.6659E-01
-6.5964E-01 -6.5288E-01 -4.7398E-01 -4.7015E-01 -4.6436E-01 -3.9367E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 3.47E+00 2.14E+00 2.08E+00 9.24E-01 8.23E-01 9.63E-01 7.48E-01
6.38E-01
res: 7.96E-01 7.24E-01 6.88E-01 6.67E-01
ene: -1.65E+00 -1.43E+00 -1.27E+00 -5.65E-01 -5.28E-01 -5.00E-01 -4.34E-01
-4.14E-01
ene: -3.86E-01 -3.01E-01 -1.93E-01 -9.43E-02
res: 8.07E-03 4.77E-02 1.15E-01 6.84E-03 1.58E-02 1.73E-02 4.49E-02
2.16E-02
res: 3.16E-02 4.96E-02 3.98E-02 1.17E-01
ene: -1.90E+00 -1.90E+00 -1.89E+00 -6.77E-01 -6.75E-01 -6.74E-01 -6.73E-01
-6.66E-01
ene: -5.03E-01 -4.72E-01 -4.66E-01 -3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9008E+00 -1.8992E+00 -1.8881E+00 -6.7671E-01 -6.7497E-01 -6.7409E-01
-6.7310E-01 -6.6572E-01 -5.0288E-01 -4.7171E-01 -4.6617E-01 -3.8317E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 3.94E+00 2.26E+00 2.15E+00 8.49E-01 8.25E-01 9.58E-01 6.91E-01
7.90E-01
res: 6.98E-01 7.54E-01 6.73E-01 7.10E-01
ene: -1.62E+00 -1.41E+00 -1.19E+00 -5.40E-01 -5.11E-01 -4.38E-01 -4.23E-01
-3.83E-01
ene: -2.98E-01 -2.24E-01 -1.64E-01 2.35E-01
res: 1.08E-02 3.74E-02 2.03E-01 1.18E-02 1.82E-02 5.10E-02 3.83E-02
2.19E-02
res: 3.88E-02 1.30E-01 9.57E-02 2.23E-01
ene: -1.90E+00 -1.90E+00 -1.86E+00 -6.77E-01 -6.74E-01 -6.65E-01 -6.56E-01
-6.47E-01
ene: -4.77E-01 -4.73E-01 -4.61E-01 -3.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9000E+00 -1.8975E+00 -1.8554E+00 -6.7674E-01 -6.7389E-01 -6.6515E-01
-6.5646E-01 -6.4685E-01 -4.7745E-01 -4.7326E-01 -4.6147E-01 -3.7630E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.18E+00 2.32E+00 1.91E+00 7.38E-01 8.52E-01 8.10E-01 9.16E-01
7.78E-01
res: 6.38E-01 6.84E-01 6.82E-01 5.00E-01
ene: -1.69E+00 -1.54E+00 -1.21E+00 -5.89E-01 -5.54E-01 -4.87E-01 -4.49E-01
-3.87E-01
ene: -3.73E-01 -2.20E-01 -9.50E-02 1.31E-01
res: 1.45E-02 1.48E-02 2.38E-01 6.49E-03 8.84E-03 3.49E-02 4.97E-02
3.52E-02
res: 3.31E-02 4.95E-02 1.15E-01 1.84E-01
ene: -1.90E+00 -1.90E+00 -1.87E+00 -6.80E-01 -6.76E-01 -6.73E-01 -6.67E-01
-6.58E-01
ene: -4.66E-01 -4.61E-01 -4.54E-01 -3.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9002E+00 -1.8995E+00 -1.8743E+00 -6.8043E-01 -6.7564E-01 -6.7342E-01
-6.6685E-01 -6.5752E-01 -4.6621E-01 -4.6149E-01 -4.5388E-01 -3.8239E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 4.94E+00 1.18E+00 2.06E+00 1.49E+00 1.69E+00 1.09E+00 9.38E-01
8.62E-01
res: 9.44E-01 6.13E-01 6.06E-01 6.56E-01
ene: -1.65E+00 -1.52E+00 -1.36E+00 -5.28E-01 -5.21E-01 -5.06E-01 -3.88E-01
-3.15E-01
ene: -2.42E-01 -1.40E-01 -9.69E-02 4.65E-02
res: 1.59E-02 2.22E-02 3.51E-02 1.99E-02 1.83E-02 1.35E-02 8.23E-02
2.53E-02
res: 1.02E-01 6.17E-02 8.85E-02 6.68E-02
ene: -1.90E+00 -1.90E+00 -1.90E+00 -6.79E-01 -6.78E-01 -6.68E-01 -6.62E-01
-6.53E-01
ene: -4.55E-01 -4.53E-01 -4.50E-01 -3.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.9002E+00 -1.8997E+00 -1.8955E+00 -6.7911E-01 -6.7849E-01 -6.6811E-01
-6.6181E-01 -6.5271E-01 -4.5488E-01 -4.5302E-01 -4.4955E-01 -3.6672E-01
,Min el dens= 4.9958E-04 el/bohr^3 at reduced coord. 0.0469 0.0469 0.0469
,Max el dens= 5.4909E-01 el/bohr^3 at reduced coord. 0.5625 0.5781 0.5938
vtorho : exit, residm= 0.2379913867728553
ETOT 1 -17.220626925935 -1.722E+01 2.380E-01 6.998E+05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.3912364E-01 hartree
scfcge:
scfcge:istep-iline_cge-ilinmin lambda etot resid
scfcge: actual 1-0-0 0.0000E+00 -1.722062692593E+01 1.9199E+05
ITER STEP NUMBER 2
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.07E-01 5.22E-01 5.36E-01 1.52E-01 3.23E-01 4.33E-01 4.56E-01
5.03E-01
res: 1.36E+00 5.39E-02 6.51E-02 6.56E-01
ene: -1.85E+00 -1.85E+00 -1.56E+00 -5.40E-01 -4.45E-01 -4.10E-01 -2.76E-01
-2.18E-01
ene: -1.82E-01 -1.40E-01 -9.15E-03 1.70E-01
res: 8.81E-04 2.44E-03 2.34E-02 3.36E-01 2.97E-01 3.84E-01 5.90E-01
7.88E-01
res: 4.60E-01 5.03E-01 1.21E+00 1.17E+00
ene: -1.85E+00 -1.85E+00 -1.85E+00 -1.29E+00 -1.28E+00 -1.28E+00 -1.27E+00
-1.26E+00
ene: -1.23E+00 -1.20E+00 -9.71E-01 -7.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8509E+00 -1.8506E+00 -1.8453E+00 -1.2913E+00 -1.2843E+00 -1.2773E+00
-1.2653E+00 -1.2608E+00 -1.2291E+00 -1.2018E+00 -9.7144E-01 -7.5449E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.96E-01 5.11E-01 7.94E-01 7.72E-01 7.55E-01 8.18E-01 8.68E-01
1.11E+00
res: 1.28E+00 3.29E-01 1.13E+00 8.38E-01
ene: -1.85E+00 -1.82E+00 -1.68E+00 -1.08E+00 -7.61E-01 -5.91E-01 -5.09E-01
-3.41E-01
ene: -2.41E-01 -1.53E-01 1.81E-02 3.48E-01
res: 9.80E-04 3.91E-03 2.63E-02 3.08E-02 9.10E-02 1.23E-01 2.47E-01
4.83E-01
res: 8.70E-01 1.01E+00 1.03E+00 2.87E-01
ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.31E+00 -1.28E+00 -1.28E+00 -1.27E+00
-1.25E+00
ene: -1.19E+00 -1.16E+00 -1.07E+00 -2.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8509E+00 -1.8503E+00 -1.8428E+00 -1.3053E+00 -1.2820E+00 -1.2788E+00
-1.2724E+00 -1.2502E+00 -1.1856E+00 -1.1559E+00 -1.0680E+00 -2.9392E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.04E-01 5.33E-01 5.47E-01 8.61E-01 1.04E+00 6.76E-01 1.10E+00
7.17E-01
res: 2.34E-01 4.14E-01 1.18E+00 8.98E-01
ene: -1.85E+00 -1.85E+00 -1.45E+00 -7.98E-01 -6.57E-01 -4.84E-01 -3.59E-01
-3.10E-01
ene: -2.31E-01 -1.52E-01 -1.12E-01 2.14E-01
res: 1.48E-03 2.21E-03 4.90E-02 1.40E-01 1.46E-01 3.48E-01 3.56E-01
7.45E-01
res: 8.07E-01 9.81E-01 7.96E-01 1.16E+00
ene: -1.85E+00 -1.85E+00 -1.83E+00 -1.28E+00 -1.28E+00 -1.27E+00 -1.27E+00
-1.25E+00
ene: -1.22E+00 -1.21E+00 -1.15E+00 -1.00E+00
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8515E+00 -1.8508E+00 -1.8306E+00 -1.2828E+00 -1.2793E+00 -1.2706E+00
-1.2658E+00 -1.2466E+00 -1.2227E+00 -1.2063E+00 -1.1458E+00 -1.0044E+00
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.83E-01 5.42E-01 5.65E-01 7.35E-01 5.43E-01 8.06E-01 8.10E-01
5.83E-01
res: 1.04E+00 1.16E-01 7.86E-02 6.70E-01
ene: -1.85E+00 -1.84E+00 -1.48E+00 -6.75E-01 -5.98E-01 -4.76E-01 -4.39E-01
-3.65E-01
ene: -3.34E-01 -2.25E-01 -5.13E-02 7.25E-02
res: 1.02E-03 1.53E-03 2.94E-02 1.38E-01 1.28E-01 3.66E-01 3.45E-01
5.26E-01
res: 6.66E-01 7.84E-01 1.20E+00 9.91E-01
ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.31E+00 -1.28E+00 -1.27E+00 -1.27E+00
-1.26E+00
ene: -1.25E+00 -1.22E+00 -1.15E+00 -9.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8507E+00 -1.8478E+00 -1.8381E+00 -1.3051E+00 -1.2824E+00 -1.2747E+00
-1.2677E+00 -1.2648E+00 -1.2484E+00 -1.2150E+00 -1.1522E+00 -9.3267E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 4.84E-01 5.43E-01 5.60E-01 8.88E-01 5.65E-01 6.78E-01 6.32E-01
1.04E+00
res: 2.42E-01 9.08E-01 2.62E-02 1.11E+00
ene: -1.85E+00 -1.84E+00 -1.52E+00 -7.53E-01 -6.33E-01 -5.29E-01 -4.12E-01
-3.83E-01
ene: -2.98E-01 -1.46E-01 3.10E-02 6.11E-02
res: 1.17E-03 2.34E-03 2.72E-02 7.23E-02 1.68E-01 2.03E-01 5.04E-01
3.60E-01
res: 6.76E-01 8.03E-01 1.02E+00 8.07E-01
ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.31E+00 -1.29E+00 -1.28E+00 -1.27E+00
-1.26E+00
ene: -1.24E+00 -1.22E+00 -1.12E+00 -7.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 15
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8513E+00 -1.8480E+00 -1.8369E+00 -1.3142E+00 -1.2936E+00 -1.2763E+00
-1.2689E+00 -1.2592E+00 -1.2449E+00 -1.2159E+00 -1.1230E+00 -7.2032E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 3.92E-01 4.51E-01 6.48E-01 5.69E-01 6.86E-01 7.21E-01 7.97E-01
7.79E-01
res: 9.40E-02 1.22E-01 1.26E-01 8.71E-01
ene: -1.85E+00 -1.84E+00 -1.84E+00 -6.35E-01 -4.39E-01 -3.79E-01 -3.05E-01
-2.17E-01
ene: -1.28E-01 -2.52E-02 -2.01E-02 1.93E-01
res: 1.24E-03 2.06E-03 3.21E-03 2.66E-01 2.83E-01 2.67E-01 4.31E-01
7.07E-01
res: 9.77E-01 9.91E-01 8.11E-01 1.19E+00
ene: -1.85E+00 -1.84E+00 -1.84E+00 -1.31E+00 -1.28E+00 -1.27E+00 -1.26E+00
-1.24E+00
ene: -1.23E+00 -1.21E+00 -1.15E+00 -1.09E+00
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8513E+00 -1.8446E+00 -1.8442E+00 -1.3085E+00 -1.2836E+00 -1.2720E+00
-1.2582E+00 -1.2400E+00 -1.2295E+00 -1.2054E+00 -1.1512E+00 -1.0883E+00
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 4.79E-01 4.94E-01 5.37E-01 8.77E-01 6.43E-01 5.64E-01 5.09E-01
7.03E-01
res: 8.38E-01 5.58E-02 6.98E-02 5.67E-01
ene: -1.85E+00 -1.84E+00 -1.56E+00 -6.62E-01 -5.32E-01 -4.28E-01 -3.25E-01
-2.62E-01
ene: -2.32E-01 -1.56E-01 -3.77E-02 2.10E-01
res: 1.02E-03 2.56E-03 2.35E-02 1.41E-01 2.54E-01 3.71E-01 7.13E-01
6.65E-01
res: 6.14E-01 7.60E-01 9.24E-01 1.14E+00
ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.30E+00 -1.28E+00 -1.27E+00 -1.26E+00
-1.25E+00
ene: -1.24E+00 -1.21E+00 -1.19E+00 -1.04E+00
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 17
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8479E+00 -1.8475E+00 -1.8401E+00 -1.3015E+00 -1.2810E+00 -1.2692E+00
-1.2562E+00 -1.2508E+00 -1.2408E+00 -1.2114E+00 -1.1887E+00 -1.0433E+00
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 5.24E-01 4.75E-01 7.90E-01 5.37E-01 5.69E-01 6.09E-01 9.92E-01
7.96E-01
res: 1.77E-01 4.06E-01 2.42E-01 7.91E-01
ene: -1.85E+00 -1.84E+00 -1.63E+00 -8.86E-01 -7.02E-01 -5.20E-01 -4.10E-01
-2.87E-01
ene: -2.20E-01 -1.06E-01 -4.27E-02 9.48E-02
res: 9.91E-04 2.96E-03 1.62E-02 4.91E-02 1.95E-01 2.86E-01 5.49E-01
6.70E-01
res: 5.91E-01 6.80E-01 8.10E-01 1.11E+00
ene: -1.85E+00 -1.85E+00 -1.84E+00 -1.31E+00 -1.29E+00 -1.27E+00 -1.26E+00
-1.25E+00
ene: -1.24E+00 -1.22E+00 -1.20E+00 -1.02E+00
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8481E+00 -1.8479E+00 -1.8409E+00 -1.3128E+00 -1.2936E+00 -1.2749E+00
-1.2588E+00 -1.2489E+00 -1.2421E+00 -1.2204E+00 -1.2001E+00 -1.0218E+00
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.85E-01 4.68E-01 5.85E-01 3.45E-01 4.89E-01 5.42E-01 6.49E-01
7.68E-01
res: 3.90E-02 6.05E-02 1.57E-01 3.52E-01
ene: -1.85E+00 -1.84E+00 -1.82E+00 -5.79E-01 -4.58E-01 -3.04E-01 -2.73E-01
-1.59E-01
ene: -9.89E-02 -1.57E-02 6.23E-02 1.53E-01
res: 9.91E-04 1.68E-03 6.06E-03 2.12E-01 5.71E-01 7.93E-01 7.25E-01
7.46E-01
res: 9.78E-01 8.36E-01 8.48E-01 9.91E-01
ene: -1.85E+00 -1.84E+00 -1.84E+00 -1.28E+00 -1.27E+00 -1.25E+00 -1.24E+00
-1.23E+00
ene: -1.21E+00 -1.20E+00 -1.18E+00 -1.07E+00
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 19
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8480E+00 -1.8447E+00 -1.8439E+00 -1.2801E+00 -1.2673E+00 -1.2510E+00
-1.2413E+00 -1.2320E+00 -1.2092E+00 -1.2007E+00 -1.1806E+00 -1.0736E+00
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.45E-01 2.67E-01 4.41E-01 1.69E-01 3.60E-01 8.91E-01 4.82E-01
7.99E-01
res: 1.29E-01 4.58E-02 9.39E-02 5.60E-01
ene: -1.84E+00 -1.84E+00 -1.82E+00 -6.65E-01 -4.81E-01 -3.80E-01 -3.45E-01
-1.97E-01
ene: -7.34E-02 6.98E-02 1.27E-01 1.97E-01
res: 1.22E-03 1.71E-03 2.86E-03 1.35E-01 2.64E-01 5.59E-01 8.85E-01
7.43E-01
res: 9.29E-01 1.08E+00 1.30E+00 1.08E+00
ene: -1.84E+00 -1.84E+00 -1.84E+00 -1.30E+00 -1.29E+00 -1.27E+00 -1.25E+00
-1.22E+00
ene: -1.08E+00 -1.07E+00 -7.94E-01 -4.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 20
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.8448E+00 -1.8446E+00 -1.8446E+00 -1.3046E+00 -1.2946E+00 -1.2670E+00
-1.2450E+00 -1.2193E+00 -1.0831E+00 -1.0693E+00 -7.9433E-01 -4.0297E-01
,Min el dens= 2.9182E-04 el/bohr^3 at reduced coord. 0.3281 0.3281 0.3281
,Max el dens= 1.8406E+00 el/bohr^3 at reduced coord. 0.0000 0.5000 0.9375
vtorho : exit, residm= 1.304399799710909
ETOT 2 -37.211715811998 -1.999E+01 1.304E+00 2.592E+05 0.000E+00
0.000E+00
scprqt: <Vxc>= -2.7883950E-01 hartree
findmin : lambda_predict 5.7169E-01 etotal_predict -5.3561959457E+01
scfcge: actual 2-0-1 1.0000E+00 -3.721171581200E+01 8.9451E+04
scfcge: predict 5.7169E-01 not close enough => continue minim.
ITER STEP NUMBER 3
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.25E-03 1.41E-03 2.51E-03 7.65E-04 1.16E-03 1.52E-03 1.28E-03
1.44E-03
res: 1.10E-03 2.08E-03 6.01E-03 1.34E-02
ene: -1.18E+00 -1.17E+00 -1.17E+00 -6.24E-01 -6.23E-01 -6.23E-01 -6.09E-01
-6.09E-01
ene: -6.09E-01 -6.09E-01 -6.08E-01 -6.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 21
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1775E+00 -1.1714E+00 -1.1714E+00 -6.2417E-01 -6.2340E-01 -6.2324E-01
-6.0918E-01 -6.0894E-01 -6.0859E-01 -6.0856E-01 -6.0777E-01 -6.0724E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 4.08E-03 1.63E-03 4.18E-03 1.35E-03 8.83E-04 5.27E-04 8.30E-04
1.90E-03
res: 2.99E-03 3.24E-03 4.00E-03 1.27E-01
ene: -1.17E+00 -1.17E+00 -1.17E+00 -6.34E-01 -6.21E-01 -6.18E-01 -6.13E-01
-6.10E-01
ene: -6.10E-01 -6.09E-01 -6.07E-01 -5.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 22
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1737E+00 -1.1714E+00 -1.1676E+00 -6.3429E-01 -6.2150E-01 -6.1796E-01
-6.1330E-01 -6.1039E-01 -6.0981E-01 -6.0903E-01 -6.0728E-01 -5.6493E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.39E-03 8.14E-04 2.19E-03 7.45E-04 7.32E-04 1.30E-03 1.18E-03
2.25E-03
res: 1.79E-03 2.24E-03 3.66E-03 6.87E-03
ene: -1.18E+00 -1.17E+00 -1.16E+00 -6.51E-01 -6.20E-01 -6.20E-01 -6.14E-01
-6.13E-01
ene: -6.13E-01 -6.10E-01 -6.08E-01 -6.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 23
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1757E+00 -1.1713E+00 -1.1631E+00 -6.5149E-01 -6.2013E-01 -6.2011E-01
-6.1372E-01 -6.1349E-01 -6.1282E-01 -6.0994E-01 -6.0837E-01 -6.0823E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.17E-03 9.44E-04 2.18E-03 5.46E-04 6.52E-04 9.89E-04 1.32E-03
1.47E-03
res: 1.77E-03 2.03E-03 2.78E-03 8.42E-03
ene: -1.17E+00 -1.17E+00 -1.17E+00 -6.36E-01 -6.35E-01 -6.21E-01 -6.19E-01
-6.13E-01
ene: -6.11E-01 -6.11E-01 -6.10E-01 -6.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1744E+00 -1.1685E+00 -1.1674E+00 -6.3600E-01 -6.3500E-01 -6.2119E-01
-6.1907E-01 -6.1273E-01 -6.1123E-01 -6.1087E-01 -6.0970E-01 -6.0574E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.11E-03 1.50E-03 1.78E-03 8.62E-04 8.03E-04 1.21E-03 1.32E-03
1.65E-03
res: 2.38E-03 2.40E-03 3.66E-03 1.91E-02
ene: -1.17E+00 -1.17E+00 -1.16E+00 -6.51E-01 -6.34E-01 -6.23E-01 -6.19E-01
-6.14E-01
ene: -6.13E-01 -6.11E-01 -6.10E-01 -6.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 25
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1739E+00 -1.1679E+00 -1.1630E+00 -6.5149E-01 -6.3387E-01 -6.2293E-01
-6.1899E-01 -6.1426E-01 -6.1263E-01 -6.1094E-01 -6.0977E-01 -6.0418E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.24E-03 9.99E-04 1.37E-03 6.94E-04 1.43E-03 1.46E-03 1.22E-03
2.48E-03
res: 3.40E-03 1.96E-03 2.59E-03 3.61E-03
ene: -1.17E+00 -1.16E+00 -1.16E+00 -6.52E-01 -6.51E-01 -6.27E-01 -6.17E-01
-6.14E-01
ene: -6.14E-01 -6.13E-01 -6.12E-01 -6.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 26
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1734E+00 -1.1631E+00 -1.1631E+00 -6.5208E-01 -6.5133E-01 -6.2700E-01
-6.1736E-01 -6.1396E-01 -6.1390E-01 -6.1304E-01 -6.1184E-01 -6.0106E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.05E-03 9.36E-04 1.70E-03 5.62E-04 1.18E-03 1.37E-03 2.48E-03
1.98E-03
res: 2.03E-03 1.87E-03 2.35E-03 5.60E-03
ene: -1.17E+00 -1.17E+00 -1.17E+00 -6.36E-01 -6.35E-01 -6.35E-01 -6.20E-01
-6.19E-01
ene: -6.19E-01 -6.07E-01 -6.06E-01 -6.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 27
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1705E+00 -1.1673E+00 -1.1673E+00 -6.3565E-01 -6.3532E-01 -6.3509E-01
-6.2023E-01 -6.1936E-01 -6.1904E-01 -6.0666E-01 -6.0648E-01 -6.0464E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.34E-03 9.03E-04 1.02E-03 7.94E-04 8.75E-04 2.10E-03 1.92E-03
2.77E-03
res: 2.38E-03 2.41E-03 2.26E-03 7.70E-03
ene: -1.17E+00 -1.17E+00 -1.16E+00 -6.52E-01 -6.35E-01 -6.35E-01 -6.25E-01
-6.23E-01
ene: -6.20E-01 -6.06E-01 -6.05E-01 -6.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1695E+00 -1.1673E+00 -1.1631E+00 -6.5166E-01 -6.3509E-01 -6.3485E-01
-6.2452E-01 -6.2297E-01 -6.1968E-01 -6.0583E-01 -6.0476E-01 -6.0342E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.04E-03 1.09E-03 1.38E-03 2.04E-03 1.66E-03 2.00E-03 1.75E-03
2.42E-03
res: 2.15E-03 2.37E-03 3.26E-03 5.81E-03
ene: -1.17E+00 -1.16E+00 -1.16E+00 -6.52E-01 -6.51E-01 -6.35E-01 -6.29E-01
-6.25E-01
ene: -6.25E-01 -6.04E-01 -6.04E-01 -6.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 29
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1683E+00 -1.1631E+00 -1.1631E+00 -6.5182E-01 -6.5111E-01 -6.3463E-01
-6.2855E-01 -6.2516E-01 -6.2472E-01 -6.0416E-01 -6.0389E-01 -6.0101E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.47E-03 2.43E-03 1.19E-03 1.58E-03 2.27E-03 3.27E-03 2.62E-03
4.72E-03
res: 6.83E-03 4.93E-03 1.10E-02 6.28E-02
ene: -1.16E+00 -1.16E+00 -1.16E+00 -6.51E-01 -6.51E-01 -6.49E-01 -6.30E-01
-6.29E-01
ene: -6.26E-01 -6.00E-01 -5.98E-01 -5.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.1630E+00 -1.1630E+00 -1.1621E+00 -6.5147E-01 -6.5091E-01 -6.4934E-01
-6.3049E-01 -6.2922E-01 -6.2629E-01 -6.0032E-01 -5.9772E-01 -5.9214E-01
,Min el dens= 1.3745E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.5784E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 0.1274092128257947
ETOT 3 -40.997692074662 -3.786E+00 1.274E-01 9.247E+04 0.000E+00
0.000E+00
scprqt: <Vxc>= -2.9888467E-01 hartree
findmin : lambda_predict -1.7751E-01 etotal_predict -4.3135272048E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 3-0-2 5.7169E-01 -4.099769207466E+01 3.3258E+04
scfcge: predict -1.7751E-01 restart the algorithm
scfcge:
scfcge: start 3-1-0 0.0000E+00 -4.099769207466E+01 3.3258E+04
ITER STEP NUMBER 4
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.09E-03 1.59E-03 1.37E-03 3.62E-01 3.54E-01 2.98E-01 1.10E+00
9.19E-01
res: 2.73E-03 1.22E-03 3.98E-03 2.99E-02
ene: -9.42E-01 -8.16E-01 -7.08E-01 -6.11E-01 -5.81E-01 -5.80E-01 -4.29E-02
-4.24E-02
ene: -3.47E-02 -2.20E-02 -8.80E-03 1.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 31
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.4172E-01 -8.1596E-01 -7.0823E-01 -6.1060E-01 -5.8056E-01 -5.8045E-01
-4.2950E-02 -4.2401E-02 -3.4650E-02 -2.2024E-02 -8.8033E-03 1.1517E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.43E-02 1.32E-03 2.41E-03 6.87E-01 8.29E-01 2.43E-01 6.22E-02
3.71E-02
res: 3.24E-02 4.65E-02 8.44E-02 2.88E-01
ene: -1.04E+00 -9.44E-01 -7.62E-01 -5.79E-01 -5.75E-01 -3.58E-01 -1.15E-01
-1.03E-01
ene: -7.50E-02 -3.36E-02 2.47E-03 4.66E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0413E+00 -9.4425E-01 -7.6237E-01 -5.7949E-01 -5.7532E-01 -3.5776E-01
-1.1458E-01 -1.0251E-01 -7.5036E-02 -3.3556E-02 2.4716E-03 4.6636E-02
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 8.51E-01 1.44E-03 2.05E-03 8.70E-01 1.93E-01 2.86E-02 2.41E-02
1.16E-01
res: 2.71E-02 5.87E-02 6.15E-01 9.73E-03
ene: -9.84E-01 -9.11E-01 -7.83E-01 -5.78E-01 -5.63E-01 -3.36E-01 -1.45E-01
-1.21E-01
ene: -5.13E-02 -3.64E-02 3.54E-02 1.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 33
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8422E-01 -9.1078E-01 -7.8325E-01 -5.7833E-01 -5.6314E-01 -3.3594E-01
-1.4468E-01 -1.2138E-01 -5.1298E-02 -3.6386E-02 3.5441E-02 1.1390E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.43E-01 1.91E-03 9.12E-01 8.66E-02 6.51E-01 7.27E-01 4.36E-02
1.86E-02
res: 5.44E-02 8.00E-02 4.74E-02 1.73E-02
ene: -9.72E-01 -9.38E-01 -7.85E-01 -5.75E-01 -4.80E-01 -3.80E-01 -1.52E-01
-1.29E-01
ene: -8.11E-02 -6.63E-02 -4.02E-02 -1.71E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 34
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.7204E-01 -9.3791E-01 -7.8466E-01 -5.7527E-01 -4.7972E-01 -3.7982E-01
-1.5238E-01 -1.2909E-01 -8.1117E-02 -6.6317E-02 -4.0246E-02 -1.7068E-02
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 9.50E-01 4.88E-03 1.32E+00 7.00E-01 3.45E-01 3.29E-01 4.44E-02
3.83E-01
res: 3.28E-02 1.00E-01 9.17E-02 3.22E-02
ene: -9.72E-01 -9.32E-01 -8.18E-01 -5.52E-01 -4.78E-01 -3.96E-01 -1.24E-01
-1.07E-01
ene: -8.56E-02 -6.90E-02 -3.58E-02 -2.82E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 35
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.7215E-01 -9.3194E-01 -8.1784E-01 -5.5189E-01 -4.7839E-01 -3.9598E-01
-1.2388E-01 -1.0672E-01 -8.5568E-02 -6.9016E-02 -3.5804E-02 -2.8225E-02
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.50E-03 9.58E-01 9.59E-01 1.63E-02 1.65E-02 1.91E-02 4.78E-02
5.04E-02
res: 4.46E-02 5.40E-02 5.38E-03 8.81E-02
ene: -1.00E+00 -9.87E-01 -6.72E-01 -5.90E-01 -3.67E-01 -2.74E-01 -1.63E-01
-1.51E-01
ene: -1.19E-01 -6.73E-02 -4.48E-02 5.12E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0033E+00 -9.8706E-01 -6.7186E-01 -5.8982E-01 -3.6706E-01 -2.7443E-01
-1.6347E-01 -1.5116E-01 -1.1936E-01 -6.7272E-02 -4.4801E-02 5.1171E-02
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 9.42E-01 8.93E-02 8.27E-02 2.98E-02 6.28E-02 7.39E-02 3.64E-02
5.92E-02
res: 7.52E-02 1.16E-01 1.04E-01 2.11E-03
ene: -9.48E-01 -8.59E-01 -8.43E-01 -4.48E-01 -3.81E-01 -3.02E-01 -1.35E-01
-1.16E-01
ene: -2.92E-02 -2.35E-02 2.92E-02 4.79E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 37
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.4828E-01 -8.5851E-01 -8.4336E-01 -4.4797E-01 -3.8131E-01 -3.0193E-01
-1.3532E-01 -1.1615E-01 -2.9230E-02 -2.3524E-02 2.9191E-02 4.7851E-02
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 9.52E-01 1.53E-03 1.24E+00 4.10E-02 5.67E-01 3.37E-02 1.84E-01
1.45E-02
res: 6.14E-02 1.21E-01 3.53E-02 3.70E-02
ene: -9.59E-01 -9.18E-01 -8.53E-01 -5.70E-01 -4.02E-01 -3.15E-01 -1.81E-01
-8.43E-02
ene: -6.35E-02 -4.73E-02 -3.83E-03 4.12E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 38
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.5886E-01 -9.1781E-01 -8.5330E-01 -5.7027E-01 -4.0194E-01 -3.1457E-01
-1.8091E-01 -8.4336E-02 -6.3502E-02 -4.7337E-02 -3.8292E-03 4.1226E-02
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.75E-03 1.28E+00 1.27E+00 3.44E-02 6.79E-01 2.78E-02 2.43E-01
2.76E-01
res: 2.16E-02 3.85E-02 3.18E-02 1.83E-02
ene: -9.39E-01 -9.19E-01 -8.68E-01 -5.77E-01 -4.78E-01 -4.49E-01 -1.59E-01
-8.84E-02
ene: -6.49E-02 -4.00E-02 -3.23E-02 1.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 39
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.3891E-01 -9.1899E-01 -8.6777E-01 -5.7656E-01 -4.7796E-01 -4.4904E-01
-1.5868E-01 -8.8386E-02 -6.4917E-02 -3.9982E-02 -3.2285E-02 1.9316E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 9.71E-04 1.01E-03 1.51E-03 1.26E+00 8.22E-01 7.88E-01 3.11E-01
2.83E-02
res: 2.12E-02 2.11E-03 3.91E-02 8.89E-02
ene: -1.02E+00 -9.93E-01 -9.37E-01 -5.62E-01 -5.62E-01 -5.62E-01 -1.60E-01
-1.58E-01
ene: -5.44E-02 -6.56E-03 5.85E-03 6.46E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0249E+00 -9.9304E-01 -9.3714E-01 -5.6246E-01 -5.6243E-01 -5.6228E-01
-1.6020E-01 -1.5825E-01 -5.4357E-02 -6.5554E-03 5.8509E-03 6.4560E-02
,Min el dens= 2.5552E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.7023E-01 el/bohr^3 at reduced coord. 0.5000 0.9531 0.9531
vtorho : exit, residm= 1.317891813228710
ETOT 4 -40.326332859223 6.714E-01 1.318E+00 9.976E+04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.8823345E-01 hartree
findmin : lambda_predict 3.4975E-01 etotal_predict -4.7818191389E+01
scfcge: actual 4-1-1 7.0000E-01 -4.032633285922E+01 3.3594E+04
scfcge: predict 3.4975E-01 not close enough => continue minim.
ITER STEP NUMBER 5
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.10E-03 3.33E-02 3.84E-02 8.72E-04 1.44E-03 1.65E-03 6.21E-04
1.63E-03
res: 1.20E-03 7.79E-03 6.63E-03 1.50E-02
ene: -9.70E-01 -9.56E-01 -9.56E-01 -8.80E-01 -8.78E-01 -8.76E-01 -4.18E-01
-4.08E-01
ene: -3.99E-01 -3.99E-01 -3.98E-01 -3.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 41
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.6968E-01 -9.5592E-01 -9.5592E-01 -8.8025E-01 -8.7819E-01 -8.7639E-01
-4.1758E-01 -4.0800E-01 -3.9935E-01 -3.9875E-01 -3.9834E-01 -3.8362E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.29E-03 1.67E-02 1.50E-02 2.62E-03 8.31E-03 2.42E-02 4.85E-02
3.00E-02
res: 5.80E-02 5.23E-02 2.49E-02 1.54E-01
ene: -9.64E-01 -9.55E-01 -9.48E-01 -8.79E-01 -8.78E-01 -8.74E-01 -4.15E-01
-4.02E-01
ene: -4.01E-01 -3.99E-01 -3.96E-01 -3.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.6389E-01 -9.5512E-01 -9.4842E-01 -8.7934E-01 -8.7764E-01 -8.7445E-01
-4.1486E-01 -4.0229E-01 -4.0053E-01 -3.9886E-01 -3.9572E-01 -3.8859E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 4.52E-03 9.14E-03 1.78E-02 8.85E-04 7.36E-03 5.01E-02 5.77E-02
9.70E-02
res: 8.68E-02 8.56E-02 1.12E-01 2.00E-01
ene: -9.61E-01 -9.55E-01 -9.41E-01 -8.79E-01 -8.79E-01 -8.68E-01 -4.13E-01
-4.09E-01
ene: -4.05E-01 -4.03E-01 -3.46E-01 -2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 43
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.6130E-01 -9.5546E-01 -9.4094E-01 -8.7917E-01 -8.7868E-01 -8.6808E-01
-4.1285E-01 -4.0934E-01 -4.0519E-01 -4.0299E-01 -3.4643E-01 -2.1483E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.85E-03 1.08E-02 1.22E-02 3.59E-03 1.02E-02 3.97E-02 3.64E-02
3.26E-02
res: 2.10E-02 2.78E-02 2.26E-02 2.32E-01
ene: -9.56E-01 -9.52E-01 -9.50E-01 -8.79E-01 -8.78E-01 -8.73E-01 -4.27E-01
-4.07E-01
ene: -4.03E-01 -4.00E-01 -3.97E-01 -3.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 44
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.5615E-01 -9.5166E-01 -9.4985E-01 -8.7908E-01 -8.7754E-01 -8.7295E-01
-4.2693E-01 -4.0713E-01 -4.0340E-01 -4.0044E-01 -3.9689E-01 -3.8911E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 4.10E-03 7.84E-03 1.13E-02 7.67E-03 1.82E-02 2.51E-02 5.19E-02
5.12E-02
res: 7.96E-02 1.51E-01 7.81E-02 6.22E-02
ene: -9.62E-01 -9.50E-01 -9.39E-01 -8.78E-01 -8.76E-01 -8.73E-01 -4.49E-01
-4.27E-01
ene: -4.08E-01 -4.03E-01 -3.91E-01 -3.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 45
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.6216E-01 -9.5004E-01 -9.3909E-01 -8.7830E-01 -8.7598E-01 -8.7310E-01
-4.4851E-01 -4.2677E-01 -4.0835E-01 -4.0273E-01 -3.9079E-01 -3.7740E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.03E-03 6.71E-03 1.21E-02 3.09E-03 2.25E-02 6.21E-02 3.84E-02
9.61E-02
res: 1.30E-01 2.07E-03 9.81E-02 2.07E-01
ene: -9.59E-01 -9.42E-01 -9.29E-01 -8.78E-01 -8.74E-01 -8.71E-01 -4.45E-01
-4.34E-01
ene: -4.17E-01 -4.04E-01 -4.03E-01 -3.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 46
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.5881E-01 -9.4163E-01 -9.2948E-01 -8.7768E-01 -8.7446E-01 -8.7098E-01
-4.4526E-01 -4.3403E-01 -4.1724E-01 -4.0402E-01 -4.0291E-01 -3.7320E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 6.12E-03 6.60E-03 8.61E-03 2.60E-02 1.85E-02 2.86E-02 9.86E-02
1.60E-01
res: 1.10E-01 6.46E-02 1.67E-01 2.07E-01
ene: -9.58E-01 -9.47E-01 -9.42E-01 -8.80E-01 -8.79E-01 -8.75E-01 -4.28E-01
-4.25E-01
ene: -4.18E-01 -4.06E-01 -4.00E-01 -3.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 47
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.5762E-01 -9.4666E-01 -9.4203E-01 -8.8011E-01 -8.7942E-01 -8.7493E-01
-4.2796E-01 -4.2549E-01 -4.1770E-01 -4.0564E-01 -3.9959E-01 -3.8640E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 6.26E-03 6.90E-03 9.55E-03 4.01E-03 2.97E-02 3.71E-02 1.71E-02
1.58E-01
res: 1.74E-02 1.40E-01 2.05E-01 1.98E-01
ene: -9.48E-01 -9.42E-01 -9.38E-01 -8.80E-01 -8.76E-01 -8.73E-01 -4.38E-01
-4.14E-01
ene: -4.05E-01 -3.90E-01 -3.88E-01 -3.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.4815E-01 -9.4205E-01 -9.3790E-01 -8.8046E-01 -8.7621E-01 -8.7323E-01
-4.3832E-01 -4.1395E-01 -4.0453E-01 -3.9015E-01 -3.8806E-01 -3.6531E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 5.45E-03 1.08E-02 1.08E-02 1.75E-03 3.03E-02 1.76E-02 2.65E-02
2.61E-02
res: 7.88E-02 3.02E-02 3.45E-02 3.45E-01
ene: -9.52E-01 -9.43E-01 -9.39E-01 -8.80E-01 -8.79E-01 -8.76E-01 -4.60E-01
-4.27E-01
ene: -4.11E-01 -3.87E-01 -3.82E-01 -3.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 49
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.5198E-01 -9.4254E-01 -9.3866E-01 -8.8007E-01 -8.7896E-01 -8.7600E-01
-4.6000E-01 -4.2696E-01 -4.1068E-01 -3.8690E-01 -3.8176E-01 -3.7749E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 7.62E-03 8.18E-03 1.25E-02 8.01E-04 9.61E-04 1.26E-03 8.75E-03
9.61E-03
res: 4.81E-02 3.14E-02 1.42E-02 5.00E-02
ene: -9.44E-01 -9.44E-01 -9.44E-01 -8.84E-01 -8.84E-01 -8.82E-01 -4.60E-01
-4.44E-01
ene: -4.40E-01 -4.35E-01 -4.10E-01 -3.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 50
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.4360E-01 -9.4359E-01 -9.4356E-01 -8.8376E-01 -8.8366E-01 -8.8210E-01
-4.6004E-01 -4.4393E-01 -4.3978E-01 -4.3463E-01 -4.1020E-01 -3.8165E-01
,Min el dens= 6.1122E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 8.7328E-01 el/bohr^3 at reduced coord. 0.0000 0.5000 0.9375
vtorho : exit, residm= 0.3450595489178507
ETOT 5 -48.970756951577 -8.644E+00 3.451E-01 1.566E+04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4578415E-01 hartree
findmin : lambda_predict 2.7382E-01 etotal_predict -4.9562516207E+01
scfcge: actual 5-1-2 3.4975E-01 -4.897075695158E+01 4.0005E+03
scfcge: predict 2.7382E-01 not close enough => continue minim.
ITER STEP NUMBER 6
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.12E-04 1.83E-05 6.10E-05 1.24E-04 2.05E-04 4.55E-04 1.58E-04
6.41E-04
res: 4.41E-05 4.47E-05 2.90E-05 4.67E-05
ene: -9.93E-01 -9.81E-01 -9.81E-01 -7.81E-01 -7.81E-01 -7.81E-01 -4.38E-01
-4.32E-01
ene: -4.22E-01 -4.22E-01 -4.22E-01 -4.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 51
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9266E-01 -9.8112E-01 -9.8112E-01 -7.8105E-01 -7.8096E-01 -7.8081E-01
-4.3792E-01 -4.3226E-01 -4.2230E-01 -4.2205E-01 -4.2168E-01 -4.1119E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.23E-03 6.32E-05 4.20E-04 3.91E-04 6.15E-04 1.93E-03 7.02E-04
2.10E-04
res: 1.94E-04 6.75E-04 5.97E-04 1.16E-03
ene: -9.90E-01 -9.81E-01 -9.77E-01 -7.80E-01 -7.80E-01 -7.80E-01 -4.42E-01
-4.29E-01
ene: -4.27E-01 -4.27E-01 -4.26E-01 -4.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 52
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9032E-01 -9.8094E-01 -9.7654E-01 -7.8050E-01 -7.8029E-01 -7.7989E-01
-4.4156E-01 -4.2897E-01 -4.2722E-01 -4.2660E-01 -4.2563E-01 -4.2218E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.03E-03 6.13E-05 2.26E-04 4.39E-04 4.40E-04 3.89E-03 1.90E-04
6.49E-04
res: 9.71E-04 2.19E-04 7.18E-03 8.68E-03
ene: -9.90E-01 -9.81E-01 -9.70E-01 -7.80E-01 -7.80E-01 -7.79E-01 -4.38E-01
-4.37E-01
ene: -4.36E-01 -4.32E-01 -4.28E-01 -4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 53
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9007E-01 -9.8078E-01 -9.7009E-01 -7.8011E-01 -7.8007E-01 -7.7898E-01
-4.3792E-01 -4.3656E-01 -4.3563E-01 -4.3209E-01 -4.2770E-01 -4.1805E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.80E-03 2.52E-04 1.03E-03 6.94E-04 8.45E-04 2.22E-03 7.07E-04
2.04E-04
res: 8.00E-04 1.05E-03 4.97E-04 7.93E-04
ene: -9.88E-01 -9.77E-01 -9.76E-01 -7.82E-01 -7.80E-01 -7.80E-01 -4.48E-01
-4.34E-01
ene: -4.30E-01 -4.26E-01 -4.23E-01 -4.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 54
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8762E-01 -9.7750E-01 -9.7604E-01 -7.8155E-01 -7.7990E-01 -7.7956E-01
-4.4804E-01 -4.3445E-01 -4.3031E-01 -4.2640E-01 -4.2340E-01 -4.1828E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.57E-03 3.84E-04 2.61E-03 8.17E-04 1.33E-03 2.28E-03 4.62E-04
1.11E-03
res: 1.16E-03 8.88E-04 1.35E-03 6.20E-04
ene: -9.86E-01 -9.77E-01 -9.70E-01 -7.81E-01 -7.81E-01 -7.80E-01 -4.81E-01
-4.52E-01
ene: -4.38E-01 -4.34E-01 -4.28E-01 -4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 55
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8647E-01 -9.7690E-01 -9.6997E-01 -7.8106E-01 -7.8062E-01 -7.7950E-01
-4.8071E-01 -4.5187E-01 -4.3818E-01 -4.3385E-01 -4.2763E-01 -4.1531E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.63E-04 2.11E-03 4.68E-03 5.34E-04 2.19E-03 4.27E-03 1.43E-03
1.20E-03
res: 3.32E-04 5.42E-04 1.44E-03 1.25E-03
ene: -9.85E-01 -9.71E-01 -9.71E-01 -7.82E-01 -7.82E-01 -7.79E-01 -4.82E-01
-4.66E-01
ene: -4.38E-01 -4.37E-01 -4.25E-01 -4.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8475E-01 -9.7070E-01 -9.7052E-01 -7.8193E-01 -7.8168E-01 -7.7913E-01
-4.8201E-01 -4.6609E-01 -4.3778E-01 -4.3679E-01 -4.2497E-01 -4.1124E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.17E-03 1.32E-03 1.86E-03 6.89E-04 1.09E-03 1.37E-03 6.20E-04
9.18E-04
res: 2.68E-03 1.11E-03 1.29E-03 4.75E-04
ene: -9.83E-01 -9.76E-01 -9.75E-01 -7.82E-01 -7.82E-01 -7.79E-01 -4.56E-01
-4.55E-01
ene: -4.52E-01 -4.41E-01 -4.40E-01 -4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 57
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8250E-01 -9.7556E-01 -9.7535E-01 -7.8207E-01 -7.8200E-01 -7.7918E-01
-4.5551E-01 -4.5452E-01 -4.5232E-01 -4.4075E-01 -4.4048E-01 -4.1524E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.30E-04 3.63E-03 2.99E-03 4.22E-04 1.55E-03 2.86E-03 2.10E-04
2.27E-03
res: 1.01E-03 5.04E-04 2.83E-03 2.01E-03
ene: -9.80E-01 -9.75E-01 -9.70E-01 -7.83E-01 -7.82E-01 -7.81E-01 -4.56E-01
-4.55E-01
ene: -4.51E-01 -4.41E-01 -4.16E-01 -4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 58
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8007E-01 -9.7539E-01 -9.7012E-01 -7.8259E-01 -7.8219E-01 -7.8063E-01
-4.5645E-01 -4.5523E-01 -4.5096E-01 -4.4127E-01 -4.1614E-01 -4.1554E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.16E-04 1.24E-03 1.55E-03 1.07E-03 1.34E-03 2.80E-03 2.47E-04
5.87E-04
res: 7.06E-04 4.47E-04 1.00E-03 7.22E-04
ene: -9.77E-01 -9.70E-01 -9.70E-01 -7.84E-01 -7.83E-01 -7.82E-01 -4.81E-01
-4.56E-01
ene: -4.48E-01 -4.18E-01 -4.15E-01 -4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 59
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.7747E-01 -9.7023E-01 -9.7014E-01 -7.8364E-01 -7.8313E-01 -7.8186E-01
-4.8101E-01 -4.5581E-01 -4.4762E-01 -4.1807E-01 -4.1463E-01 -4.0851E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 6.90E-05 8.81E-05 9.14E-05 2.15E-04 2.18E-04 1.25E-03 3.40E-04
2.24E-03
res: 2.46E-04 3.06E-03 1.16E-02 1.11E-04
ene: -9.70E-01 -9.70E-01 -9.70E-01 -7.85E-01 -7.85E-01 -7.85E-01 -4.81E-01
-4.70E-01
ene: -4.55E-01 -4.52E-01 -4.50E-01 -4.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 60
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.6976E-01 -9.6976E-01 -9.6976E-01 -7.8528E-01 -7.8526E-01 -7.8495E-01
-4.8148E-01 -4.6986E-01 -4.5502E-01 -4.5232E-01 -4.4980E-01 -4.0830E-01
,Min el dens= 2.7249E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 9.4673E-01 el/bohr^3 at reduced coord. 0.0000 0.5000 0.9375
vtorho : exit, residm= 1.1572838751452541E-002
ETOT 6 -49.269991647970 -2.992E-01 1.157E-02 1.132E+04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.3931612E-01 hartree
findmin : lambda_predict 2.5139E-01 etotal_predict -4.9276438628E+01
scfcge: actual 6-1-3 2.7382E-01 -4.926999164797E+01 2.8450E+03
scfcge: predict 2.5139E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 6-2-0 0.0000E+00 -4.926999164797E+01 2.8450E+03
ITER STEP NUMBER 7
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.47E-05 1.20E-05 1.13E-05 1.84E-04 1.29E-04 1.49E-04 2.43E-04
3.37E-04
res: 2.93E-06 3.69E-05 3.05E-05 1.95E-04
ene: -9.99E-01 -9.88E-01 -9.88E-01 -6.68E-01 -6.68E-01 -6.68E-01 -4.49E-01
-4.47E-01
ene: -4.23E-01 -4.23E-01 -4.23E-01 -4.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 61
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9932E-01 -9.8820E-01 -9.8820E-01 -6.6784E-01 -6.6782E-01 -6.6779E-01
-4.4860E-01 -4.4707E-01 -4.2342E-01 -4.2318E-01 -4.2294E-01 -4.1745E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.96E-04 1.29E-05 3.97E-05 3.42E-04 4.30E-04 5.12E-04 6.40E-03
3.72E-03
res: 3.70E-04 4.98E-05 1.85E-04 2.07E-03
ene: -9.97E-01 -9.88E-01 -9.83E-01 -6.67E-01 -6.67E-01 -6.67E-01 -4.62E-01
-4.43E-01
ene: -4.33E-01 -4.28E-01 -4.27E-01 -4.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 62
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9708E-01 -9.8804E-01 -9.8305E-01 -6.6708E-01 -6.6693E-01 -6.6691E-01
-4.6191E-01 -4.4335E-01 -4.3317E-01 -4.2788E-01 -4.2725E-01 -4.2493E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.41E-04 6.36E-06 1.49E-05 1.25E-04 3.40E-04 3.46E-04 1.49E-04
5.08E-06
res: 3.98E-04 6.75E-04 6.93E-06 1.17E-04
ene: -9.96E-01 -9.88E-01 -9.76E-01 -6.66E-01 -6.66E-01 -6.66E-01 -4.48E-01
-4.43E-01
ene: -4.37E-01 -4.34E-01 -4.28E-01 -4.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 63
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9638E-01 -9.8788E-01 -9.7589E-01 -6.6642E-01 -6.6621E-01 -6.6619E-01
-4.4847E-01 -4.4313E-01 -4.3718E-01 -4.3442E-01 -4.2796E-01 -4.2435E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.55E-04 4.20E-05 8.39E-05 2.34E-04 2.44E-04 2.43E-04 1.15E-03
6.79E-03
res: 1.90E-05 5.15E-04 1.43E-04 3.57E-02
ene: -9.94E-01 -9.84E-01 -9.82E-01 -6.69E-01 -6.66E-01 -6.66E-01 -4.62E-01
-4.46E-01
ene: -4.40E-01 -4.32E-01 -4.28E-01 -4.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 64
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9407E-01 -9.8410E-01 -9.8234E-01 -6.6875E-01 -6.6632E-01 -6.6609E-01
-4.6160E-01 -4.4645E-01 -4.3992E-01 -4.3178E-01 -4.2812E-01 -4.2337E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.02E-04 7.18E-05 2.75E-04 1.74E-04 2.09E-04 5.27E-05 2.36E-04
4.13E-04
res: 9.83E-04 5.31E-03 1.48E-04 2.77E-04
ene: -9.93E-01 -9.83E-01 -9.76E-01 -6.68E-01 -6.68E-01 -6.65E-01 -5.03E-01
-4.56E-01
ene: -4.49E-01 -4.40E-01 -4.28E-01 -4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 65
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9301E-01 -9.8329E-01 -9.7598E-01 -6.6821E-01 -6.6808E-01 -6.6528E-01
-5.0269E-01 -4.5626E-01 -4.4948E-01 -4.3992E-01 -4.2750E-01 -4.1620E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.08E-05 1.47E-04 2.25E-04 2.78E-04 9.19E-04 2.94E-05 1.47E-05
1.59E-05
res: 1.68E-05 1.05E-04 2.77E-04 9.34E-02
ene: -9.92E-01 -9.76E-01 -9.76E-01 -6.70E-01 -6.70E-01 -6.64E-01 -5.03E-01
-4.69E-01
ene: -4.55E-01 -4.40E-01 -4.38E-01 -4.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 66
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.9169E-01 -9.7612E-01 -9.7610E-01 -6.6987E-01 -6.6978E-01 -6.6430E-01
-5.0275E-01 -4.6911E-01 -4.5511E-01 -4.3969E-01 -4.3827E-01 -4.2370E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.08E-04 1.15E-04 2.45E-04 2.96E-04 3.60E-04 1.46E-04 5.14E-04
1.32E-03
res: 2.87E-03 1.53E-04 1.65E-04 2.91E-06
ene: -9.88E-01 -9.82E-01 -9.82E-01 -6.70E-01 -6.70E-01 -6.65E-01 -4.74E-01
-4.73E-01
ene: -4.59E-01 -4.41E-01 -4.41E-01 -4.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 67
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8839E-01 -9.8211E-01 -9.8209E-01 -6.6961E-01 -6.6958E-01 -6.6533E-01
-4.7434E-01 -4.7271E-01 -4.5935E-01 -4.4137E-01 -4.4133E-01 -4.1600E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.78E-04 2.57E-05 1.73E-04 9.61E-04 3.19E-04 1.56E-04 1.50E-03
7.45E-05
res: 4.26E-03 1.24E-02 1.32E-03 3.57E-04
ene: -9.86E-01 -9.82E-01 -9.76E-01 -6.70E-01 -6.70E-01 -6.67E-01 -4.76E-01
-4.72E-01
ene: -4.62E-01 -4.57E-01 -4.19E-01 -4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 68
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8634E-01 -9.8191E-01 -9.7590E-01 -6.7033E-01 -6.7001E-01 -6.6724E-01
-4.7583E-01 -4.7186E-01 -4.6215E-01 -4.5700E-01 -4.1933E-01 -4.1509E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.85E-05 7.62E-05 1.38E-04 2.96E-04 1.29E-03 8.31E-04 1.76E-05
9.97E-04
res: 3.18E-04 5.72E-03 2.33E-04 3.30E-04
ene: -9.84E-01 -9.76E-01 -9.76E-01 -6.72E-01 -6.72E-01 -6.69E-01 -5.04E-01
-4.78E-01
ene: -4.48E-01 -4.32E-01 -4.16E-01 -4.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 69
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.8389E-01 -9.7584E-01 -9.7583E-01 -6.7229E-01 -6.7201E-01 -6.6939E-01
-5.0406E-01 -4.7824E-01 -4.4821E-01 -4.3209E-01 -4.1619E-01 -4.0869E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 8.38E-06 9.56E-06 8.85E-06 3.45E-04 3.38E-04 1.21E-03 2.74E-05
6.77E-03
res: 5.08E-03 1.40E-03 2.00E-03 4.06E-04
ene: -9.76E-01 -9.76E-01 -9.76E-01 -6.75E-01 -6.75E-01 -6.74E-01 -5.02E-01
-4.99E-01
ene: -4.91E-01 -4.52E-01 -4.51E-01 -4.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 70
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-9.7556E-01 -9.7556E-01 -9.7556E-01 -6.7463E-01 -6.7462E-01 -6.7438E-01
-5.0160E-01 -4.9860E-01 -4.9058E-01 -4.5209E-01 -4.5143E-01 -4.1001E-01
,Min el dens= 2.4312E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 9.1760E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 9.3422110275005410E-002
ETOT 7 -49.463695371250 -1.937E-01 9.342E-02 4.463E+03 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4189317E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 7-2-off 4.3781E-01 -4.946369537125E+01 1.1255E+03, end=2
ITER STEP NUMBER 8
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.83E-05 1.14E-05 1.20E-05 1.93E-03 5.88E-03 8.77E-03 9.60E-04
5.15E-04
res: 9.43E-05 7.92E-06 3.76E-05 2.73E-03
ene: -1.07E+00 -1.06E+00 -1.06E+00 -5.59E-01 -5.58E-01 -5.55E-01 -5.19E-01
-5.18E-01
ene: -4.95E-01 -4.92E-01 -4.92E-01 -4.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 71
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0724E+00 -1.0631E+00 -1.0631E+00 -5.5878E-01 -5.5812E-01 -5.5457E-01
-5.1914E-01 -5.1757E-01 -4.9491E-01 -4.9219E-01 -4.9177E-01 -4.8578E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.77E-04 1.21E-05 3.56E-05 1.37E-03 2.34E-03 4.75E-03 1.10E-03
6.68E-04
res: 1.80E-03 1.78E-04 2.41E-04 7.61E-05
ene: -1.07E+00 -1.06E+00 -1.06E+00 -5.58E-01 -5.54E-01 -5.51E-01 -5.39E-01
-5.19E-01
ene: -5.06E-01 -4.94E-01 -4.93E-01 -4.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 72
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0703E+00 -1.0630E+00 -1.0579E+00 -5.5776E-01 -5.5395E-01 -5.5086E-01
-5.3891E-01 -5.1865E-01 -5.0595E-01 -4.9408E-01 -4.9324E-01 -4.9143E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.15E-04 1.32E-05 2.07E-05 5.43E-04 8.15E-04 2.83E-03 1.18E-04
2.06E-03
res: 2.12E-05 2.21E-03 7.82E-06 1.15E-04
ene: -1.07E+00 -1.06E+00 -1.05E+00 -5.50E-01 -5.48E-01 -5.44E-01 -5.26E-01
-5.16E-01
ene: -5.03E-01 -4.95E-01 -4.94E-01 -4.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 73
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0696E+00 -1.0629E+00 -1.0508E+00 -5.5023E-01 -5.4770E-01 -5.4387E-01
-5.2595E-01 -5.1571E-01 -5.0286E-01 -4.9529E-01 -4.9444E-01 -4.9370E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.59E-04 3.82E-05 9.11E-05 1.75E-03 6.13E-04 6.91E-04 1.42E-03
1.71E-03
res: 1.56E-03 4.63E-05 5.21E-04 5.40E-04
ene: -1.07E+00 -1.06E+00 -1.06E+00 -5.63E-01 -5.52E-01 -5.49E-01 -5.46E-01
-5.42E-01
ene: -5.06E-01 -4.99E-01 -4.88E-01 -4.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 74
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0677E+00 -1.0589E+00 -1.0572E+00 -5.6265E-01 -5.5205E-01 -5.4888E-01
-5.4603E-01 -5.4179E-01 -5.0635E-01 -4.9904E-01 -4.8797E-01 -4.8245E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.80E-04 9.20E-05 1.20E-04 1.04E-03 2.35E-03 1.94E-03 1.72E-04
5.29E-04
res: 2.80E-03 9.77E-04 4.38E-04 2.78E-04
ene: -1.07E+00 -1.06E+00 -1.05E+00 -5.82E-01 -5.53E-01 -5.50E-01 -5.44E-01
-5.33E-01
ene: -5.19E-01 -5.13E-01 -4.89E-01 -4.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 75
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0669E+00 -1.0581E+00 -1.0508E+00 -5.8187E-01 -5.5342E-01 -5.4976E-01
-5.4362E-01 -5.3253E-01 -5.1865E-01 -5.1280E-01 -4.8863E-01 -4.8316E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.26E-05 1.79E-04 1.84E-04 8.16E-04 4.65E-03 7.89E-06 1.33E-05
8.32E-05
res: 3.47E-03 4.27E-05 3.11E-04 7.58E-04
ene: -1.07E+00 -1.05E+00 -1.05E+00 -5.81E-01 -5.80E-01 -5.57E-01 -5.55E-01
-5.38E-01
ene: -5.30E-01 -5.05E-01 -5.04E-01 -4.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 76
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0660E+00 -1.0508E+00 -1.0508E+00 -5.8134E-01 -5.7985E-01 -5.5749E-01
-5.5475E-01 -5.3763E-01 -5.3041E-01 -5.0546E-01 -5.0408E-01 -4.8027E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.65E-04 6.78E-05 7.69E-05 1.49E-03 1.62E-03 2.45E-04 4.41E-04
6.18E-04
res: 1.44E-03 7.12E-04 6.63E-04 5.75E-06
ene: -1.06E+00 -1.06E+00 -1.06E+00 -5.64E-01 -5.64E-01 -5.50E-01 -5.50E-01
-5.41E-01
ene: -5.27E-01 -4.94E-01 -4.92E-01 -4.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 77
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0621E+00 -1.0571E+00 -1.0571E+00 -5.6386E-01 -5.6371E-01 -5.5042E-01
-5.4956E-01 -5.4080E-01 -5.2724E-01 -4.9377E-01 -4.9201E-01 -4.8579E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.98E-04 2.21E-05 1.10E-04 6.12E-03 6.37E-03 4.73E-04 4.17E-03
3.41E-04
res: 2.20E-03 3.38E-04 7.36E-04 2.08E-04
ene: -1.06E+00 -1.06E+00 -1.05E+00 -5.66E-01 -5.62E-01 -5.58E-01 -5.53E-01
-5.52E-01
ene: -5.49E-01 -5.12E-01 -4.86E-01 -4.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 78
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0604E+00 -1.0569E+00 -1.0508E+00 -5.6634E-01 -5.6248E-01 -5.5762E-01
-5.5321E-01 -5.5231E-01 -5.4909E-01 -5.1247E-01 -4.8650E-01 -4.8232E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.11E-05 9.01E-05 1.09E-04 1.25E-03 3.22E-03 7.14E-03 2.37E-05
6.98E-04
res: 1.69E-03 3.33E-03 1.18E-03 6.59E-04
ene: -1.06E+00 -1.05E+00 -1.05E+00 -5.83E-01 -5.69E-01 -5.67E-01 -5.61E-01
-5.58E-01
ene: -5.09E-01 -4.93E-01 -4.86E-01 -4.81E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 79
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0586E+00 -1.0507E+00 -1.0507E+00 -5.8257E-01 -5.6917E-01 -5.6669E-01
-5.6071E-01 -5.5843E-01 -5.0944E-01 -4.9280E-01 -4.8598E-01 -4.8068E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.20E-05 1.19E-05 1.42E-05 1.52E-03 1.51E-03 1.35E-02 1.37E-04
7.30E-04
res: 4.56E-03 1.56E-03 1.61E-03 8.89E-04
ene: -1.05E+00 -1.05E+00 -1.05E+00 -5.81E-01 -5.78E-01 -5.78E-01 -5.78E-01
-5.77E-01
ene: -5.73E-01 -4.87E-01 -4.87E-01 -4.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 80
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0506E+00 -1.0506E+00 -1.0506E+00 -5.8125E-01 -5.7807E-01 -5.7783E-01
-5.7768E-01 -5.7656E-01 -5.7261E-01 -4.8676E-01 -4.8667E-01 -4.8011E-01
,Min el dens= 8.6591E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0677E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.3457635045029906E-002
ETOT 8 -49.541211222010 -7.752E-02 1.346E-02 6.639E+02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4032061E-01 hartree
findmin : lambda_predict 6.3609E-01 etotal_predict -4.9551106601E+01
scfcge: actual 8-2-1 7.6381E-01 -4.954121122201E+01 3.2063E+02
scfcge: predict 6.3609E-01 not close enough => continue minim.
ITER STEP NUMBER 9
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 8.53E-07 7.64E-07 8.58E-07 8.02E-04 8.05E-04 3.53E-04 5.35E-04
4.99E-04
res: 1.00E-03 9.31E-07 2.08E-05 9.16E-04
ene: -1.06E+00 -1.05E+00 -1.05E+00 -5.85E-01 -5.85E-01 -5.85E-01 -5.06E-01
-5.06E-01
ene: -4.85E-01 -4.78E-01 -4.78E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 81
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0567E+00 -1.0471E+00 -1.0471E+00 -5.8548E-01 -5.8521E-01 -5.8491E-01
-5.0619E-01 -5.0578E-01 -4.8464E-01 -4.7820E-01 -4.7802E-01 -4.7674E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.32E-05 9.54E-07 2.46E-06 1.14E-03 6.09E-04 3.84E-04 1.59E-03
7.43E-04
res: 1.47E-03 6.43E-05 9.00E-05 3.21E-04
ene: -1.05E+00 -1.05E+00 -1.04E+00 -5.83E-01 -5.83E-01 -5.83E-01 -5.30E-01
-5.05E-01
ene: -4.95E-01 -4.81E-01 -4.81E-01 -4.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 82
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0546E+00 -1.0470E+00 -1.0420E+00 -5.8323E-01 -5.8303E-01 -5.8295E-01
-5.2994E-01 -5.0549E-01 -4.9534E-01 -4.8117E-01 -4.8066E-01 -4.7988E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.25E-05 9.51E-07 8.49E-07 7.27E-04 4.45E-04 1.42E-04 4.05E-05
8.01E-04
res: 3.01E-06 1.74E-05 6.94E-03 2.02E-04
ene: -1.05E+00 -1.05E+00 -1.04E+00 -5.81E-01 -5.81E-01 -5.79E-01 -5.08E-01
-5.06E-01
ene: -5.00E-01 -4.89E-01 -4.82E-01 -4.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 83
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0539E+00 -1.0469E+00 -1.0351E+00 -5.8077E-01 -5.8050E-01 -5.7946E-01
-5.0842E-01 -5.0553E-01 -5.0007E-01 -4.8938E-01 -4.8153E-01 -4.7975E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 5.79E-06 1.95E-06 4.26E-06 7.48E-04 1.19E-03 4.75E-04 7.99E-04
2.06E-03
res: 3.89E-04 3.01E-06 4.40E-04 4.16E-04
ene: -1.05E+00 -1.04E+00 -1.04E+00 -5.86E-01 -5.81E-01 -5.80E-01 -5.35E-01
-5.32E-01
ene: -4.97E-01 -4.85E-01 -4.79E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 84
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0519E+00 -1.0430E+00 -1.0413E+00 -5.8646E-01 -5.8067E-01 -5.8043E-01
-5.3481E-01 -5.3177E-01 -4.9699E-01 -4.8520E-01 -4.7941E-01 -4.7424E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.03E-05 4.74E-06 8.50E-06 2.02E-04 4.54E-04 7.24E-04 5.91E-04
4.00E-03
res: 3.08E-04 1.47E-03 2.31E-04 4.73E-04
ene: -1.05E+00 -1.04E+00 -1.04E+00 -5.84E-01 -5.84E-01 -5.77E-01 -5.61E-01
-5.27E-01
ene: -5.06E-01 -5.01E-01 -4.78E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 85
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0511E+00 -1.0422E+00 -1.0351E+00 -5.8438E-01 -5.8421E-01 -5.7737E-01
-5.6096E-01 -5.2702E-01 -5.0604E-01 -5.0083E-01 -4.7835E-01 -4.7200E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.03E-06 6.48E-06 1.61E-05 7.42E-04 3.03E-05 4.41E-04 2.30E-04
7.82E-07
res: 1.62E-06 3.03E-07 1.01E-04 5.51E-04
ene: -1.05E+00 -1.04E+00 -1.04E+00 -5.87E-01 -5.87E-01 -5.75E-01 -5.63E-01
-5.61E-01
ene: -5.17E-01 -4.92E-01 -4.91E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 86
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0502E+00 -1.0351E+00 -1.0351E+00 -5.8722E-01 -5.8699E-01 -5.7489E-01
-5.6323E-01 -5.6125E-01 -5.1721E-01 -4.9174E-01 -4.9096E-01 -4.7374E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 5.13E-06 3.09E-06 4.21E-06 7.86E-04 8.62E-04 5.59E-04 6.59E-04
8.75E-05
res: 2.10E-03 4.89E-04 5.45E-04 2.23E-05
ene: -1.05E+00 -1.04E+00 -1.04E+00 -5.88E-01 -5.88E-01 -5.77E-01 -5.35E-01
-5.35E-01
ene: -5.17E-01 -4.88E-01 -4.87E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 87
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0464E+00 -1.0412E+00 -1.0412E+00 -5.8841E-01 -5.8835E-01 -5.7735E-01
-5.3514E-01 -5.3483E-01 -5.1705E-01 -4.8794E-01 -4.8726E-01 -4.7180E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 3.01E-05 1.25E-06 5.87E-06 3.09E-03 7.99E-04 1.96E-03 4.10E-04
5.53E-04
res: 6.66E-04 4.10E-04 1.62E-03 2.00E-04
ene: -1.04E+00 -1.04E+00 -1.04E+00 -5.90E-01 -5.88E-01 -5.82E-01 -5.55E-01
-5.35E-01
ene: -5.33E-01 -5.04E-01 -4.78E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 88
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0447E+00 -1.0410E+00 -1.0350E+00 -5.9003E-01 -5.8845E-01 -5.8220E-01
-5.5540E-01 -5.3516E-01 -5.3313E-01 -5.0425E-01 -4.7765E-01 -4.7026E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.45E-06 4.24E-06 5.45E-06 1.39E-05 6.60E-04 7.08E-04 3.05E-03
5.49E-04
res: 2.15E-02 5.54E-04 1.56E-03 8.41E-04
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.94E-01 -5.92E-01 -5.88E-01 -5.63E-01
-5.54E-01
ene: -5.22E-01 -4.89E-01 -4.77E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 89
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0427E+00 -1.0349E+00 -1.0349E+00 -5.9352E-01 -5.9156E-01 -5.8845E-01
-5.6337E-01 -5.5363E-01 -5.2166E-01 -4.8900E-01 -4.7656E-01 -4.6939E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 4.85E-07 4.56E-07 6.13E-07 7.07E-04 8.58E-04 6.96E-04 1.01E-03
1.63E-03
res: 1.02E-03 6.31E-04 6.40E-04 1.29E-03
ene: -1.03E+00 -1.03E+00 -1.03E+00 -5.99E-01 -5.99E-01 -5.99E-01 -5.63E-01
-5.61E-01
ene: -5.59E-01 -4.89E-01 -4.89E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 90
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0348E+00 -1.0348E+00 -5.9916E-01 -5.9913E-01 -5.9873E-01
-5.6303E-01 -5.6141E-01 -5.5930E-01 -4.8887E-01 -4.8864E-01 -4.6912E-01
,Min el dens= 6.9404E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.1177E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.1503309971337620E-002
ETOT 9 -49.591493895296 -5.028E-02 2.150E-02 9.436E+02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4021612E-01 hartree
findmin : lambda_predict 6.4660E-01 etotal_predict -4.9591666216E+01
scfcge: actual 9-2-2 6.3609E-01 -4.959149389530E+01 3.0545E+02
scfcge: predict 6.4660E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 9-3-0 0.0000E+00 -4.959149389530E+01 3.0545E+02
ITER STEP NUMBER 10
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.61E-05 7.13E-06 7.33E-06 7.49E-06 3.18E-05 1.55E-04 4.54E-05
7.09E-05
res: 1.20E-03 7.28E-06 8.18E-06 1.55E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.65E-01 -5.65E-01 -5.65E-01 -4.76E-01
-4.76E-01
ene: -4.61E-01 -4.59E-01 -4.58E-01 -4.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 91
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0336E+00 -1.0233E+00 -1.0233E+00 -5.6547E-01 -5.6538E-01 -5.6531E-01
-4.7648E-01 -4.7586E-01 -4.6073E-01 -4.5874E-01 -4.5847E-01 -4.5635E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.84E-05 1.14E-05 2.65E-05 1.95E-05 3.25E-05 3.92E-05 7.41E-04
1.43E-04
res: 6.60E-04 2.72E-05 4.83E-05 5.03E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.63E-01 -5.63E-01 -5.63E-01 -5.04E-01
-4.77E-01
ene: -4.71E-01 -4.62E-01 -4.62E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 92
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0314E+00 -1.0232E+00 -1.0179E+00 -5.6307E-01 -5.6302E-01 -5.6288E-01
-5.0380E-01 -4.7693E-01 -4.7119E-01 -4.6214E-01 -4.6177E-01 -4.6054E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.05E-05 1.30E-05 2.55E-05 8.95E-06 2.18E-04 2.95E-04 1.24E-04
4.75E-03
res: 4.45E-03 8.48E-06 1.30E-05 2.48E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.60E-01 -5.60E-01 -5.60E-01 -5.07E-01
-4.81E-01
ene: -4.79E-01 -4.71E-01 -4.62E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 93
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0306E+00 -1.0230E+00 -1.0104E+00 -5.6050E-01 -5.6049E-01 -5.5971E-01
-5.0680E-01 -4.8058E-01 -4.7852E-01 -4.7102E-01 -4.6242E-01 -4.5814E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.94E-05 2.73E-05 2.09E-05 8.19E-06 5.12E-05 7.60E-05 5.02E-05
1.91E-04
res: 4.47E-05 3.49E-05 5.27E-04 4.90E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.66E-01 -5.60E-01 -5.60E-01 -5.08E-01
-5.06E-01
ene: -4.79E-01 -4.67E-01 -4.61E-01 -4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 94
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0285E+00 -1.0189E+00 -1.0171E+00 -5.6631E-01 -5.6033E-01 -5.6026E-01
-5.0785E-01 -5.0613E-01 -4.7923E-01 -4.6691E-01 -4.6052E-01 -4.5426E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.83E-05 2.36E-05 2.62E-05 3.78E-05 8.91E-06 9.43E-05 3.97E-05
9.98E-04
res: 1.72E-04 1.31E-04 3.78E-05 3.74E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.64E-01 -5.64E-01 -5.57E-01 -5.37E-01
-5.04E-01
ene: -4.90E-01 -4.79E-01 -4.59E-01 -4.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 95
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0275E+00 -1.0180E+00 -1.0104E+00 -5.6401E-01 -5.6392E-01 -5.5720E-01
-5.3684E-01 -5.0445E-01 -4.8993E-01 -4.7891E-01 -4.5879E-01 -4.5295E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.60E-05 2.05E-05 2.32E-05 7.07E-06 3.76E-05 2.45E-07 7.41E-05
2.72E-05
res: 1.60E-05 2.61E-05 1.39E-04 1.10E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.67E-01 -5.67E-01 -5.54E-01 -5.40E-01
-5.36E-01
ene: -5.02E-01 -4.74E-01 -4.74E-01 -4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 96
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0265E+00 -1.0104E+00 -1.0104E+00 -5.6700E-01 -5.6695E-01 -5.5380E-01
-5.3981E-01 -5.3631E-01 -5.0229E-01 -4.7447E-01 -4.7374E-01 -4.5390E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.95E-05 2.00E-05 1.93E-05 1.14E-05 1.52E-05 2.93E-05 5.99E-05
9.51E-05
res: 9.42E-04 5.83E-05 9.64E-05 7.15E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.69E-01 -5.69E-01 -5.56E-01 -5.08E-01
-5.08E-01
ene: -5.00E-01 -4.70E-01 -4.69E-01 -4.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 97
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0226E+00 -1.0169E+00 -1.0169E+00 -5.6870E-01 -5.6869E-01 -5.5638E-01
-5.0845E-01 -5.0832E-01 -5.0005E-01 -4.6979E-01 -4.6914E-01 -4.5185E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.98E-05 1.77E-05 2.05E-05 4.42E-05 7.90E-05 1.15E-05 1.61E-03
9.12E-05
res: 8.77E-05 2.76E-05 7.35E-04 1.84E-05
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.71E-01 -5.69E-01 -5.62E-01 -5.35E-01
-5.09E-01
ene: -5.06E-01 -4.88E-01 -4.60E-01 -4.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 98
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0207E+00 -1.0168E+00 -1.0104E+00 -5.7105E-01 -5.6925E-01 -5.6182E-01
-5.3542E-01 -5.0869E-01 -5.0552E-01 -4.8791E-01 -4.6044E-01 -4.5026E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.59E-05 1.94E-05 1.92E-05 1.62E-05 4.51E-04 1.49E-04 9.31E-06
5.90E-04
res: 8.17E-04 5.26E-05 6.05E-04 7.39E-04
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.74E-01 -5.74E-01 -5.70E-01 -5.40E-01
-5.34E-01
ene: -5.05E-01 -4.71E-01 -4.61E-01 -4.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 99
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0186E+00 -1.0103E+00 -1.0103E+00 -5.7429E-01 -5.7375E-01 -5.6965E-01
-5.3976E-01 -5.3415E-01 -5.0467E-01 -4.7133E-01 -4.6050E-01 -4.5102E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.72E-05 1.72E-05 1.72E-05 1.89E-05 2.81E-05 4.90E-05 4.73E-05
4.63E-04
res: 3.69E-05 2.85E-05 4.71E-05 7.91E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.81E-01 -5.81E-01 -5.81E-01 -5.40E-01
-5.39E-01
ene: -5.34E-01 -4.71E-01 -4.71E-01 -4.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 100
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0101E+00 -1.0101E+00 -1.0101E+00 -5.8065E-01 -5.8064E-01 -5.8059E-01
-5.3963E-01 -5.3903E-01 -5.3356E-01 -4.7072E-01 -4.7050E-01 -4.5177E-01
,Min el dens= 3.7238E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.7487456719174032E-003
ETOT 10 -49.630078001110 -3.858E-02 4.749E-03 3.808E+02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4255138E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 10-3-off 4.9586E-01 -4.963007800111E+01 9.9919E+01, end=2
ITER STEP NUMBER 11
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.08E-05 8.05E-06 7.44E-06 3.32E-04 9.09E-05 1.03E-04 3.61E-05
1.81E-04
res: 5.07E-04 9.07E-07 2.60E-05 2.06E-03
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.45E-01 -5.45E-01 -5.45E-01 -4.67E-01
-4.67E-01
ene: -4.56E-01 -4.55E-01 -4.54E-01 -4.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 101
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0282E+00 -1.0177E+00 -1.0177E+00 -5.4455E-01 -5.4454E-01 -5.4452E-01
-4.6711E-01 -4.6664E-01 -4.5601E-01 -4.5480E-01 -4.5450E-01 -4.5289E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.03E-05 7.38E-06 1.12E-05 1.34E-04 9.81E-05 4.18E-04 9.08E-04
2.47E-04
res: 3.87E-04 2.68E-05 7.70E-05 6.00E-06
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.42E-01 -5.42E-01 -5.41E-01 -4.98E-01
-4.69E-01
ene: -4.65E-01 -4.58E-01 -4.57E-01 -4.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 102
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0259E+00 -1.0176E+00 -1.0120E+00 -5.4159E-01 -5.4156E-01 -5.4137E-01
-4.9796E-01 -4.6887E-01 -4.6494E-01 -4.5786E-01 -4.5739E-01 -4.5652E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 8.81E-06 7.70E-06 1.12E-05 4.66E-04 2.34E-04 2.62E-04 5.14E-03
5.39E-05
res: 2.45E-04 3.33E-06 2.12E-06 1.97E-04
ene: -1.03E+00 -1.02E+00 -1.00E+00 -5.40E-01 -5.38E-01 -5.38E-01 -5.14E-01
-4.74E-01
ene: -4.73E-01 -4.68E-01 -4.59E-01 -4.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 103
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0251E+00 -1.0174E+00 -1.0042E+00 -5.3958E-01 -5.3816E-01 -5.3813E-01
-5.1435E-01 -4.7423E-01 -4.7279E-01 -4.6753E-01 -4.5854E-01 -4.5219E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 9.16E-06 1.02E-05 1.06E-05 1.48E-04 7.60E-05 2.21E-04 4.50E-05
9.53E-05
res: 4.12E-05 1.59E-05 1.34E-03 3.36E-04
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.45E-01 -5.38E-01 -5.38E-01 -5.01E-01
-5.00E-01
ene: -4.75E-01 -4.64E-01 -4.57E-01 -4.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 104
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0229E+00 -1.0131E+00 -1.0112E+00 -5.4519E-01 -5.3809E-01 -5.3800E-01
-5.0145E-01 -4.9983E-01 -4.7510E-01 -4.6372E-01 -4.5681E-01 -4.4867E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 8.40E-06 9.29E-06 1.06E-05 1.20E-04 1.04E-04 4.83E-05 3.58E-05
5.42E-04
res: 2.59E-04 1.14E-05 1.73E-04 4.65E-04
ene: -1.02E+00 -1.01E+00 -1.00E+00 -5.44E-01 -5.42E-01 -5.34E-01 -5.30E-01
-5.00E-01
ene: -4.88E-01 -4.74E-01 -4.53E-01 -4.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 105
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0220E+00 -1.0122E+00 -1.0042E+00 -5.4360E-01 -5.4214E-01 -5.3400E-01
-5.3041E-01 -4.9997E-01 -4.8784E-01 -4.7355E-01 -4.5344E-01 -4.4925E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 7.78E-06 7.62E-06 9.54E-06 5.69E-05 1.20E-04 3.79E-07 1.11E-05
1.02E-05
res: 8.51E-06 1.26E-05 1.75E-04 2.63E-04
ene: -1.02E+00 -1.00E+00 -1.00E+00 -5.45E-01 -5.45E-01 -5.37E-01 -5.32E-01
-5.29E-01
ene: -5.01E-01 -4.72E-01 -4.71E-01 -4.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 106
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0210E+00 -1.0042E+00 -1.0042E+00 -5.4519E-01 -5.4517E-01 -5.3653E-01
-5.3173E-01 -5.2894E-01 -5.0097E-01 -4.7191E-01 -4.7127E-01 -4.4747E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.06E-05 7.04E-06 1.08E-05 1.13E-04 9.96E-05 6.09E-05 3.53E-05
5.90E-05
res: 2.20E-04 1.42E-04 2.77E-04 7.70E-07
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.49E-01 -5.49E-01 -5.32E-01 -5.03E-01
-5.03E-01
ene: -4.97E-01 -4.64E-01 -4.63E-01 -4.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 107
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0168E+00 -1.0110E+00 -1.0110E+00 -5.4852E-01 -5.4850E-01 -5.3194E-01
-5.0263E-01 -5.0253E-01 -4.9726E-01 -4.6411E-01 -4.6329E-01 -4.4764E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.01E-05 9.81E-06 1.01E-05 1.54E-04 2.16E-04 5.13E-05 3.55E-04
5.22E-05
res: 5.74E-05 4.55E-05 5.68E-04 3.03E-05
ene: -1.01E+00 -1.01E+00 -1.00E+00 -5.52E-01 -5.49E-01 -5.40E-01 -5.33E-01
-5.03E-01
ene: -4.99E-01 -4.84E-01 -4.56E-01 -4.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 108
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0149E+00 -1.0109E+00 -1.0041E+00 -5.5181E-01 -5.4913E-01 -5.3979E-01
-5.3264E-01 -5.0329E-01 -4.9897E-01 -4.8411E-01 -4.5571E-01 -4.4545E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 9.53E-06 7.13E-06 8.97E-06 1.04E-04 1.25E-04 4.17E-04 5.20E-06
5.22E-04
res: 3.46E-04 8.98E-05 1.09E-03 1.05E-03
ene: -1.01E+00 -1.00E+00 -1.00E+00 -5.55E-01 -5.55E-01 -5.51E-01 -5.36E-01
-5.31E-01
ene: -4.99E-01 -4.64E-01 -4.57E-01 -4.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 109
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0127E+00 -1.0040E+00 -1.0040E+00 -5.5521E-01 -5.5510E-01 -5.5067E-01
-5.3646E-01 -5.3087E-01 -4.9908E-01 -4.6449E-01 -4.5706E-01 -4.4802E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 5.39E-06 5.81E-06 7.15E-06 1.17E-04 1.30E-04 2.77E-04 1.66E-05
2.01E-04
res: 1.44E-05 1.20E-04 1.35E-04 8.67E-04
ene: -1.00E+00 -1.00E+00 -1.00E+00 -5.63E-01 -5.63E-01 -5.63E-01 -5.36E-01
-5.36E-01
ene: -5.28E-01 -4.62E-01 -4.62E-01 -4.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 110
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0039E+00 -1.0039E+00 -1.0039E+00 -5.6333E-01 -5.6331E-01 -5.6318E-01
-5.3635E-01 -5.3614E-01 -5.2822E-01 -4.6171E-01 -4.6156E-01 -4.4751E-01
,Min el dens= 5.0192E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0503E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 5.1359558665178915E-003
ETOT 11 -49.642887815043 -1.281E-02 5.136E-03 5.962E+01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4455874E-01 hartree
findmin : lambda_predict 7.2550E-01 etotal_predict -4.9643127009E+01
scfcge: actual 11-3-1 7.8437E-01 -4.964288781504E+01 2.1307E+01
scfcge: predict 7.2550E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 11-4-0 0.0000E+00 -4.964288781504E+01 2.1307E+01
ITER STEP NUMBER 12
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.84E-06 1.69E-06 1.60E-06 6.54E-05 8.02E-05 1.67E-04 2.00E-05
6.28E-05
res: 1.24E-03 2.44E-06 5.14E-05 1.17E-04
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.48E-01 -5.48E-01 -5.48E-01 -4.74E-01
-4.74E-01
ene: -4.66E-01 -4.66E-01 -4.66E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 111
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0381E+00 -1.0278E+00 -1.0278E+00 -5.4823E-01 -5.4822E-01 -5.4821E-01
-4.7449E-01 -4.7414E-01 -4.6647E-01 -4.6603E-01 -4.6580E-01 -4.6569E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.18E-06 1.52E-06 1.78E-06 5.09E-05 8.57E-05 4.42E-05 8.12E-05
8.70E-05
res: 2.69E-04 2.72E-05 5.15E-05 1.12E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.45E-01 -5.45E-01 -5.45E-01 -5.05E-01
-4.77E-01
ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 112
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0358E+00 -1.0276E+00 -1.0221E+00 -5.4512E-01 -5.4509E-01 -5.4489E-01
-5.0535E-01 -4.7702E-01 -4.7438E-01 -4.6843E-01 -4.6807E-01 -4.6749E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.60E-06 1.30E-06 1.10E-06 3.25E-04 1.48E-04 7.58E-05 2.23E-03
3.35E-05
res: 1.89E-04 1.21E-06 8.08E-07 1.55E-04
ene: -1.04E+00 -1.03E+00 -1.01E+00 -5.46E-01 -5.42E-01 -5.41E-01 -5.26E-01
-4.83E-01
ene: -4.82E-01 -4.78E-01 -4.70E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 113
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0350E+00 -1.0275E+00 -1.0144E+00 -5.4581E-01 -5.4161E-01 -5.4146E-01
-5.2581E-01 -4.8320E-01 -4.8176E-01 -4.7825E-01 -4.6955E-01 -4.6216E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.32E-06 1.86E-06 1.84E-06 4.34E-05 1.23E-05 3.54E-05 9.85E-05
4.04E-05
res: 2.03E-05 2.57E-06 5.94E-04 8.29E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.41E-01 -5.41E-01 -5.09E-01
-5.07E-01
ene: -4.85E-01 -4.75E-01 -4.69E-01 -4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 114
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0232E+00 -1.0213E+00 -5.4872E-01 -5.4145E-01 -5.4134E-01
-5.0861E-01 -5.0719E-01 -4.8490E-01 -4.7464E-01 -4.6873E-01 -4.5964E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.01E-06 2.05E-06 1.46E-06 2.95E-05 4.13E-05 4.63E-05 7.70E-05
2.98E-04
res: 6.41E-05 4.94E-05 9.68E-05 3.01E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.48E-01 -5.46E-01 -5.37E-01 -5.36E-01
-5.08E-01
ene: -4.98E-01 -4.83E-01 -4.64E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 115
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0320E+00 -1.0223E+00 -1.0144E+00 -5.4799E-01 -5.4551E-01 -5.3700E-01
-5.3616E-01 -5.0816E-01 -4.9808E-01 -4.8275E-01 -4.6414E-01 -4.6105E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.06E-06 2.06E-06 1.75E-06 1.73E-05 7.00E-05 1.70E-05 2.17E-06
7.37E-08
res: 3.12E-06 2.06E-06 7.64E-05 1.05E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.48E-01 -5.48E-01 -5.44E-01 -5.39E-01
-5.31E-01
ene: -5.11E-01 -4.83E-01 -4.82E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 116
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0310E+00 -1.0144E+00 -1.0144E+00 -5.4843E-01 -5.4841E-01 -5.4371E-01
-5.3877E-01 -5.3138E-01 -5.1088E-01 -4.8257E-01 -4.8210E-01 -4.5787E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.20E-06 1.98E-06 1.85E-06 2.99E-05 3.82E-05 1.96E-05 2.57E-05
5.98E-05
res: 2.09E-04 9.69E-05 1.11E-04 4.95E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.35E-01 -5.10E-01
-5.10E-01
ene: -5.07E-01 -4.74E-01 -4.73E-01 -4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 117
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0211E+00 -1.0211E+00 -5.5229E-01 -5.5227E-01 -5.3450E-01
-5.0991E-01 -5.0986E-01 -5.0652E-01 -4.7397E-01 -4.7317E-01 -4.5903E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.80E-06 1.60E-06 1.40E-06 7.47E-05 1.93E-04 1.18E-05 1.30E-04
6.77E-05
res: 5.17E-05 9.08E-06 3.41E-04 1.70E-05
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.56E-01 -5.53E-01 -5.43E-01 -5.40E-01
-5.11E-01
ene: -5.06E-01 -4.94E-01 -4.67E-01 -4.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 118
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0249E+00 -1.0210E+00 -1.0143E+00 -5.5582E-01 -5.5300E-01 -5.4319E-01
-5.4000E-01 -5.1071E-01 -5.0629E-01 -4.9359E-01 -4.6655E-01 -4.5660E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.37E-06 1.87E-06 1.48E-06 1.44E-05 1.10E-04 1.04E-04 3.43E-06
1.56E-04
res: 2.09E-04 1.06E-05 4.76E-04 9.07E-04
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.59E-01 -5.59E-01 -5.55E-01 -5.44E-01
-5.38E-01
ene: -5.07E-01 -4.74E-01 -4.69E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 119
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0228E+00 -1.0142E+00 -1.0142E+00 -5.5917E-01 -5.5911E-01 -5.5494E-01
-5.4363E-01 -5.3843E-01 -5.0687E-01 -4.7372E-01 -4.6872E-01 -4.6112E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.02E-06 1.59E-06 1.66E-06 1.29E-05 2.09E-05 9.67E-05 2.72E-05
6.08E-05
res: 1.21E-05 1.32E-05 2.48E-05 5.80E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.68E-01 -5.68E-01 -5.68E-01 -5.44E-01
-5.43E-01
ene: -5.35E-01 -4.70E-01 -4.70E-01 -4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 120
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0141E+00 -1.0141E+00 -1.0141E+00 -5.6764E-01 -5.6763E-01 -5.6752E-01
-5.4353E-01 -5.4346E-01 -5.3524E-01 -4.7013E-01 -4.7003E-01 -4.5919E-01
,Min el dens= 3.4607E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0671E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.2333235396309542E-003
ETOT 12 -49.647991606850 -5.104E-03 2.233E-03 1.950E+01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4355927E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 12-4-off 5.5610E-01 -4.964799160685E+01 8.3367E+00, end=2
ITER STEP NUMBER 13
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 4.70E-07 2.06E-07 5.11E-07 1.28E-05 1.04E-05 8.57E-06 7.25E-06
6.44E-05
res: 4.64E-04 1.36E-05 3.42E-04 2.80E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.44E-01 -5.44E-01 -5.44E-01 -4.70E-01
-4.69E-01
ene: -4.64E-01 -4.61E-01 -4.61E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 121
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0335E+00 -1.0230E+00 -1.0230E+00 -5.4409E-01 -5.4409E-01 -5.4409E-01
-4.6972E-01 -4.6944E-01 -4.6377E-01 -4.6146E-01 -4.6122E-01 -4.6120E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.25E-07 4.03E-07 6.26E-07 2.63E-05 3.57E-05 6.56E-05 9.35E-05
9.69E-05
res: 2.26E-04 3.73E-05 3.01E-05 2.33E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.41E-01 -5.41E-01 -5.41E-01 -5.01E-01
-4.72E-01
ene: -4.70E-01 -4.64E-01 -4.64E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 122
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0311E+00 -1.0229E+00 -1.0173E+00 -5.4098E-01 -5.4097E-01 -5.4078E-01
-5.0110E-01 -4.7249E-01 -4.7024E-01 -4.6394E-01 -4.6359E-01 -4.6298E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.60E-07 3.95E-07 5.40E-07 3.81E-04 2.82E-05 1.19E-04 7.21E-04
1.30E-05
res: 2.11E-04 9.79E-07 5.66E-07 2.17E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.43E-01 -5.37E-01 -5.37E-01 -5.24E-01
-4.79E-01
ene: -4.78E-01 -4.74E-01 -4.65E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 123
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0304E+00 -1.0228E+00 -1.0095E+00 -5.4297E-01 -5.3743E-01 -5.3736E-01
-5.2355E-01 -4.7874E-01 -4.7755E-01 -4.7388E-01 -4.6504E-01 -4.5764E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 5.44E-07 5.99E-07 5.17E-07 1.92E-05 1.04E-05 3.16E-05 1.28E-05
1.96E-05
res: 1.58E-05 1.40E-06 2.23E-03 2.37E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.45E-01 -5.37E-01 -5.37E-01 -5.04E-01
-5.03E-01
ene: -4.81E-01 -4.70E-01 -4.66E-01 -4.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 124
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0282E+00 -1.0184E+00 -1.0165E+00 -5.4460E-01 -5.3724E-01 -5.3717E-01
-5.0436E-01 -5.0288E-01 -4.8069E-01 -4.7027E-01 -4.6632E-01 -4.5528E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 5.28E-07 4.69E-07 5.71E-07 1.22E-05 2.55E-05 3.01E-05 3.92E-06
1.69E-04
res: 5.81E-05 3.49E-05 2.10E-04 4.23E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.44E-01 -5.41E-01 -5.33E-01 -5.32E-01
-5.04E-01
ene: -4.94E-01 -4.78E-01 -4.60E-01 -4.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 125
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0273E+00 -1.0175E+00 -1.0095E+00 -5.4399E-01 -5.4137E-01 -5.3278E-01
-5.3207E-01 -5.0428E-01 -4.9420E-01 -4.7838E-01 -4.6007E-01 -4.5718E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.83E-07 4.15E-07 4.69E-07 5.97E-06 5.83E-06 1.33E-06 1.32E-06
5.04E-08
res: 1.54E-06 9.90E-07 6.40E-05 2.42E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.44E-01 -5.44E-01 -5.40E-01 -5.35E-01
-5.27E-01
ene: -5.07E-01 -4.78E-01 -4.78E-01 -4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 126
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0263E+00 -1.0095E+00 -1.0095E+00 -5.4426E-01 -5.4426E-01 -5.3992E-01
-5.3477E-01 -5.2700E-01 -5.0711E-01 -4.7839E-01 -4.7804E-01 -4.5353E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 5.60E-07 3.76E-07 4.37E-07 1.19E-05 1.61E-05 3.87E-05 4.54E-06
9.26E-06
res: 1.28E-04 1.00E-04 1.43E-04 5.78E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.30E-01 -5.06E-01
-5.06E-01
ene: -5.03E-01 -4.70E-01 -4.69E-01 -4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 127
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0221E+00 -1.0164E+00 -1.0164E+00 -5.4824E-01 -5.4823E-01 -5.3021E-01
-5.0566E-01 -5.0563E-01 -5.0269E-01 -4.6976E-01 -4.6900E-01 -4.5436E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 5.94E-07 4.09E-07 5.11E-07 3.79E-05 4.99E-05 4.14E-06 2.95E-05
1.11E-05
res: 1.53E-05 3.04E-06 4.15E-04 2.34E-05
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.52E-01 -5.49E-01 -5.39E-01 -5.36E-01
-5.07E-01
ene: -5.02E-01 -4.90E-01 -4.63E-01 -4.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 128
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0202E+00 -1.0162E+00 -1.0094E+00 -5.5189E-01 -5.4905E-01 -5.3901E-01
-5.3620E-01 -5.0651E-01 -5.0191E-01 -4.8952E-01 -4.6279E-01 -4.5196E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 5.00E-07 3.83E-07 4.10E-07 4.58E-06 2.14E-05 1.07E-04 7.70E-07
7.36E-05
res: 9.94E-05 3.66E-06 8.30E-04 1.59E-03
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.55E-01 -5.55E-01 -5.51E-01 -5.40E-01
-5.35E-01
ene: -5.03E-01 -4.69E-01 -4.66E-01 -4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 129
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0180E+00 -1.0094E+00 -1.0094E+00 -5.5519E-01 -5.5517E-01 -5.5115E-01
-5.3984E-01 -5.3463E-01 -5.0276E-01 -4.6936E-01 -4.6574E-01 -4.5950E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 3.15E-07 3.56E-07 2.92E-07 1.08E-06 5.25E-06 3.68E-05 1.68E-06
1.59E-05
res: 3.23E-06 1.42E-06 1.18E-05 7.93E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.64E-01 -5.64E-01 -5.64E-01 -5.40E-01
-5.40E-01
ene: -5.31E-01 -4.66E-01 -4.66E-01 -4.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 130
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0092E+00 -1.0092E+00 -1.0092E+00 -5.6379E-01 -5.6379E-01 -5.6375E-01
-5.3975E-01 -5.3971E-01 -5.3111E-01 -4.6570E-01 -4.6561E-01 -4.5589E-01
,Min el dens= 3.9240E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0573E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.2291451428470511E-003
ETOT 13 -49.651265448213 -3.274E-03 2.229E-03 1.437E+01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4444999E-01 hartree
findmin : lambda_predict 3.6984E-01 etotal_predict -4.9651304206E+01
scfcge: actual 13-4-1 4.4402E-01 -4.965126544821E+01 7.6416E+00
scfcge: predict 3.6984E-01 not close enough => continue minim.
ITER STEP NUMBER 14
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 3.21E-08 1.76E-08 1.81E-08 1.44E-06 9.63E-07 1.42E-05 1.16E-05
3.58E-05
res: 7.76E-04 3.92E-07 7.25E-06 1.22E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.45E-01 -5.45E-01 -5.45E-01 -4.70E-01
-4.70E-01
ene: -4.66E-01 -4.61E-01 -4.61E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 131
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0336E+00 -1.0232E+00 -1.0232E+00 -5.4523E-01 -5.4523E-01 -5.4523E-01
-4.7037E-01 -4.7019E-01 -4.6599E-01 -4.6142E-01 -4.6134E-01 -4.6129E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.56E-08 1.88E-08 3.33E-08 8.05E-06 1.21E-05 9.37E-06 2.63E-05
5.07E-05
res: 1.94E-04 3.78E-05 3.24E-05 2.03E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.42E-01 -5.42E-01 -5.42E-01 -5.02E-01
-4.73E-01
ene: -4.71E-01 -4.64E-01 -4.64E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 132
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0313E+00 -1.0231E+00 -1.0175E+00 -5.4215E-01 -5.4215E-01 -5.4197E-01
-5.0185E-01 -4.7315E-01 -4.7109E-01 -4.6408E-01 -4.6371E-01 -4.6301E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.50E-08 1.75E-08 2.16E-08 1.16E-04 3.64E-06 1.29E-05 2.83E-04
3.44E-05
res: 1.02E-04 4.49E-06 1.08E-06 1.32E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.44E-01 -5.39E-01 -5.39E-01 -5.25E-01
-4.79E-01
ene: -4.78E-01 -4.74E-01 -4.65E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 133
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0305E+00 -1.0229E+00 -1.0097E+00 -5.4431E-01 -5.3863E-01 -5.3861E-01
-5.2543E-01 -4.7908E-01 -4.7824E-01 -4.7388E-01 -4.6501E-01 -4.5820E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 3.42E-08 3.21E-08 3.26E-08 7.83E-06 4.10E-06 9.49E-06 1.88E-05
2.56E-05
res: 2.54E-05 1.92E-06 2.84E-04 9.79E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.46E-01 -5.38E-01 -5.38E-01 -5.05E-01
-5.03E-01
ene: -4.81E-01 -4.70E-01 -4.68E-01 -4.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 134
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0284E+00 -1.0186E+00 -1.0167E+00 -5.4576E-01 -5.3844E-01 -5.3839E-01
-5.0499E-01 -5.0350E-01 -4.8088E-01 -4.7024E-01 -4.6838E-01 -4.5564E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.11E-08 2.97E-08 3.06E-08 4.67E-06 8.00E-06 9.87E-06 2.22E-06
1.26E-04
res: 4.30E-05 3.76E-05 2.56E-04 2.19E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.45E-01 -5.43E-01 -5.34E-01 -5.33E-01
-5.05E-01
ene: -4.94E-01 -4.79E-01 -4.61E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 135
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0274E+00 -1.0177E+00 -1.0097E+00 -5.4495E-01 -5.4258E-01 -5.3406E-01
-5.3291E-01 -5.0514E-01 -4.9435E-01 -4.7871E-01 -4.6095E-01 -4.5777E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.84E-08 3.12E-08 3.37E-08 3.86E-06 6.60E-07 1.47E-06 1.09E-06
3.20E-08
res: 1.65E-06 1.14E-07 5.13E-05 1.63E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.45E-01 -5.45E-01 -5.40E-01 -5.35E-01
-5.28E-01
ene: -5.07E-01 -4.78E-01 -4.78E-01 -4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 136
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0265E+00 -1.0097E+00 -1.0097E+00 -5.4547E-01 -5.4547E-01 -5.4042E-01
-5.3532E-01 -5.2838E-01 -5.0714E-01 -4.7836E-01 -4.7813E-01 -4.5422E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 3.61E-08 2.21E-08 2.67E-08 3.51E-06 4.24E-06 9.65E-06 5.84E-06
1.31E-05
res: 2.05E-04 8.97E-05 7.02E-05 2.85E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.32E-01 -5.06E-01
-5.06E-01
ene: -5.03E-01 -4.70E-01 -4.69E-01 -4.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 137
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0222E+00 -1.0165E+00 -1.0165E+00 -5.4934E-01 -5.4934E-01 -5.3161E-01
-5.0623E-01 -5.0621E-01 -5.0336E-01 -4.7013E-01 -4.6939E-01 -4.5431E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 3.14E-08 2.82E-08 2.90E-08 1.10E-05 1.21E-05 3.63E-06 2.61E-05
1.79E-05
res: 2.54E-05 6.14E-06 3.18E-04 3.37E-05
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.53E-01 -5.50E-01 -5.40E-01 -5.37E-01
-5.07E-01
ene: -5.03E-01 -4.90E-01 -4.64E-01 -4.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 138
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0204E+00 -1.0164E+00 -1.0096E+00 -5.5296E-01 -5.5017E-01 -5.4019E-01
-5.3682E-01 -5.0708E-01 -5.0254E-01 -4.8970E-01 -4.6376E-01 -4.5203E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.94E-08 2.86E-08 3.42E-08 1.66E-06 1.22E-05 2.09E-05 8.07E-07
3.55E-05
res: 8.57E-05 2.80E-05 4.20E-04 1.18E-03
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.56E-01 -5.56E-01 -5.52E-01 -5.40E-01
-5.35E-01
ene: -5.04E-01 -4.70E-01 -4.67E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 139
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0182E+00 -1.0095E+00 -1.0095E+00 -5.5624E-01 -5.5623E-01 -5.5222E-01
-5.4033E-01 -5.3526E-01 -5.0352E-01 -4.6969E-01 -4.6746E-01 -4.6291E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.01E-08 2.32E-08 2.69E-08 9.64E-07 3.45E-06 6.47E-06 1.73E-06
1.21E-05
res: 5.80E-06 6.91E-06 1.71E-05 6.18E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.65E-01 -5.65E-01 -5.65E-01 -5.40E-01
-5.40E-01
ene: -5.32E-01 -4.66E-01 -4.66E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 140
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0094E+00 -1.0094E+00 -1.0094E+00 -5.6475E-01 -5.6475E-01 -5.6475E-01
-5.4024E-01 -5.4023E-01 -5.3169E-01 -4.6612E-01 -4.6605E-01 -4.5751E-01
,Min el dens= 2.9084E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0685E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.1820524920477635E-003
ETOT 14 -49.653824163618 -2.559E-03 1.182E-03 1.738E+01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4407716E-01 hartree
findmin : lambda_predict 4.0810E-01 etotal_predict -4.9653886933E+01
scfcge: actual 14-4-2 3.6984E-01 -4.965382416362E+01 8.8124E+00
scfcge: predict 4.0810E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 14-5-0 0.0000E+00 -4.965126544821E+01 7.6416E+00
ITER STEP NUMBER 15
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.52E-07 2.10E-07 2.42E-07 6.28E-07 7.16E-07 7.83E-07 6.09E-05
1.47E-04
res: 3.55E-04 7.02E-08 1.54E-05 5.46E-06
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.49E-01 -5.49E-01 -5.49E-01 -4.73E-01
-4.73E-01
ene: -4.69E-01 -4.65E-01 -4.65E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 141
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0367E+00 -1.0263E+00 -1.0263E+00 -5.4936E-01 -5.4936E-01 -5.4936E-01
-4.7275E-01 -4.7257E-01 -4.6924E-01 -4.6529E-01 -4.6523E-01 -4.6522E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.35E-07 2.54E-07 4.13E-07 1.02E-06 7.77E-07 2.37E-06 5.19E-05
1.55E-04
res: 1.71E-04 2.30E-05 1.38E-05 1.28E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.46E-01 -5.46E-01 -5.46E-01 -5.04E-01
-4.76E-01
ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 142
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0344E+00 -1.0262E+00 -1.0206E+00 -5.4638E-01 -5.4637E-01 -5.4605E-01
-5.0380E-01 -4.7571E-01 -4.7414E-01 -4.6789E-01 -4.6753E-01 -4.6686E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.31E-07 2.61E-07 4.60E-07 5.01E-05 2.31E-07 1.79E-06 1.17E-04
1.14E-05
res: 1.94E-04 4.59E-07 3.94E-07 4.07E-04
ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.47E-01 -5.43E-01 -5.43E-01 -5.29E-01
-4.82E-01
ene: -4.81E-01 -4.78E-01 -4.69E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 143
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0336E+00 -1.0261E+00 -1.0129E+00 -5.4712E-01 -5.4299E-01 -5.4298E-01
-5.2918E-01 -4.8176E-01 -4.8091E-01 -4.7750E-01 -4.6878E-01 -4.6191E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.80E-07 3.97E-07 3.14E-07 1.17E-06 1.17E-06 1.84E-06 5.40E-06
6.17E-06
res: 1.41E-05 2.26E-06 7.10E-04 9.80E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.43E-01 -5.43E-01 -5.07E-01
-5.05E-01
ene: -4.85E-01 -4.74E-01 -4.73E-01 -4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 144
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0315E+00 -1.0217E+00 -1.0198E+00 -5.4983E-01 -5.4278E-01 -5.4265E-01
-5.0675E-01 -5.0533E-01 -4.8452E-01 -4.7398E-01 -4.7313E-01 -4.5991E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.70E-07 3.11E-07 3.92E-07 2.75E-06 9.31E-07 7.15E-07 2.23E-06
4.68E-05
res: 3.61E-05 7.78E-05 4.55E-04 2.18E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.48E-01 -5.47E-01 -5.39E-01 -5.35E-01
-5.07E-01
ene: -4.98E-01 -4.82E-01 -4.66E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 145
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0305E+00 -1.0208E+00 -1.0129E+00 -5.4817E-01 -5.4682E-01 -5.3856E-01
-5.3548E-01 -5.0693E-01 -4.9784E-01 -4.8158E-01 -4.6591E-01 -4.6208E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 3.45E-07 3.18E-07 3.19E-07 2.00E-07 5.77E-07 4.38E-07 1.93E-07
2.69E-08
res: 4.84E-07 5.73E-07 4.14E-05 1.72E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.50E-01 -5.50E-01 -5.42E-01 -5.37E-01
-5.33E-01
ene: -5.10E-01 -4.82E-01 -4.82E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 146
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0296E+00 -1.0129E+00 -1.0129E+00 -5.4966E-01 -5.4966E-01 -5.4191E-01
-5.3674E-01 -5.3311E-01 -5.1036E-01 -4.8197E-01 -4.8181E-01 -4.5840E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 4.95E-07 2.86E-07 2.85E-07 8.41E-07 8.68E-07 4.82E-06 7.93E-07
2.29E-06
res: 3.85E-05 5.81E-05 6.39E-05 2.72E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.53E-01 -5.53E-01 -5.36E-01 -5.08E-01
-5.08E-01
ene: -5.06E-01 -4.74E-01 -4.74E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 147
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0254E+00 -1.0197E+00 -1.0197E+00 -5.5333E-01 -5.5333E-01 -5.3621E-01
-5.0786E-01 -5.0785E-01 -5.0586E-01 -4.7430E-01 -4.7359E-01 -4.5828E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 4.04E-07 2.66E-07 3.52E-07 9.83E-07 1.29E-06 7.25E-07 7.96E-06
3.49E-06
res: 5.99E-06 8.33E-07 3.73E-04 5.26E-05
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.57E-01 -5.54E-01 -5.44E-01 -5.39E-01
-5.09E-01
ene: -5.04E-01 -4.93E-01 -4.69E-01 -4.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 148
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0235E+00 -1.0195E+00 -1.0128E+00 -5.5687E-01 -5.5399E-01 -5.4443E-01
-5.3852E-01 -5.0865E-01 -5.0411E-01 -4.9339E-01 -4.6866E-01 -4.5618E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 3.17E-07 2.75E-07 2.73E-07 7.51E-07 9.08E-07 2.79E-06 1.99E-07
1.19E-05
res: 2.68E-05 4.45E-05 9.64E-04 1.48E-03
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.60E-01 -5.60E-01 -5.56E-01 -5.42E-01
-5.37E-01
ene: -5.05E-01 -4.74E-01 -4.73E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 149
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0214E+00 -1.0127E+00 -1.0127E+00 -5.6008E-01 -5.6008E-01 -5.5609E-01
-5.4182E-01 -5.3672E-01 -5.0514E-01 -4.7435E-01 -4.7345E-01 -4.6948E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.22E-07 2.21E-07 2.17E-07 9.59E-07 1.06E-06 7.57E-07 4.19E-07
3.59E-06
res: 4.14E-07 8.24E-07 1.01E-05 7.91E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.68E-01 -5.68E-01 -5.68E-01 -5.42E-01
-5.42E-01
ene: -5.33E-01 -4.71E-01 -4.71E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 150
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0126E+00 -1.0126E+00 -1.0126E+00 -5.6839E-01 -5.6839E-01 -5.6839E-01
-5.4174E-01 -5.4173E-01 -5.3308E-01 -4.7059E-01 -4.7054E-01 -4.6325E-01
,Min el dens= 3.2106E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0657E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.4766961308800201E-003
ETOT 15 -49.656551567506 -2.727E-03 1.477E-03 4.252E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4396429E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 15-5-off 5.1254E-01 -4.965655156751E+01 1.9666E+00, end=2
ITER STEP NUMBER 16
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 8.92E-08 4.68E-08 6.55E-08 1.33E-06 6.92E-07 4.70E-06 6.83E-06
2.23E-05
res: 4.95E-04 4.62E-08 5.28E-06 1.37E-05
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.71E-01 -4.66E-01 -4.66E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 151
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0376E+00 -1.0273E+00 -1.0273E+00 -5.5140E-01 -5.5140E-01 -5.5140E-01
-4.7371E-01 -4.7356E-01 -4.7101E-01 -4.6641E-01 -4.6637E-01 -4.6636E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 8.44E-08 3.68E-08 7.69E-08 4.27E-07 3.64E-07 5.03E-07 1.15E-05
2.95E-05
res: 1.24E-04 2.05E-05 1.83E-05 9.44E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.77E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 152
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0353E+00 -1.0271E+00 -1.0216E+00 -5.4848E-01 -5.4848E-01 -5.4811E-01
-5.0455E-01 -4.7670E-01 -4.7534E-01 -4.6908E-01 -4.6872E-01 -4.6800E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 7.69E-08 3.13E-08 7.92E-08 1.20E-05 2.42E-06 4.05E-07 4.52E-05
2.90E-06
res: 6.61E-05 2.58E-07 5.15E-07 1.73E-04
ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.83E-01
ene: -4.82E-01 -4.79E-01 -4.70E-01 -4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 153
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0345E+00 -1.0270E+00 -1.0138E+00 -5.4850E-01 -5.4517E-01 -5.4517E-01
-5.3086E-01 -4.8260E-01 -4.8190E-01 -4.7855E-01 -4.6987E-01 -4.6354E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 8.16E-08 7.81E-08 6.52E-08 4.82E-07 1.12E-06 6.55E-07 4.61E-06
4.36E-06
res: 1.01E-05 4.84E-06 1.35E-04 5.88E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.07E-01
-5.06E-01
ene: -4.86E-01 -4.75E-01 -4.75E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 154
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0324E+00 -1.0227E+00 -1.0208E+00 -5.5188E-01 -5.4496E-01 -5.4481E-01
-5.0737E-01 -5.0597E-01 -4.8567E-01 -4.7519E-01 -4.7496E-01 -4.6137E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 6.97E-08 6.49E-08 7.86E-08 1.15E-06 3.42E-07 3.54E-07 1.02E-06
3.29E-05
res: 9.09E-06 1.95E-05 3.60E-04 7.42E-05
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.36E-01
-5.08E-01
ene: -4.99E-01 -4.83E-01 -4.68E-01 -4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 155
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0315E+00 -1.0218E+00 -1.0139E+00 -5.4987E-01 -5.4895E-01 -5.4085E-01
-5.3645E-01 -5.0755E-01 -4.9887E-01 -4.8251E-01 -4.6824E-01 -4.6352E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 5.99E-08 4.39E-08 7.13E-08 3.30E-07 3.19E-06 1.05E-07 1.00E-07
1.51E-08
res: 1.49E-07 2.22E-07 1.51E-05 1.12E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.52E-01 -5.52E-01 -5.42E-01 -5.37E-01
-5.36E-01
ene: -5.11E-01 -4.83E-01 -4.83E-01 -4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 156
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0305E+00 -1.0139E+00 -1.0139E+00 -5.5178E-01 -5.5178E-01 -5.4235E-01
-5.3719E-01 -5.3558E-01 -5.1125E-01 -4.8299E-01 -4.8288E-01 -4.5999E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 8.52E-08 3.88E-08 6.49E-08 4.69E-07 5.13E-07 1.41E-06 1.38E-07
1.43E-06
res: 4.92E-05 5.42E-05 2.66E-05 8.69E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.39E-01 -5.08E-01
-5.08E-01
ene: -5.07E-01 -4.76E-01 -4.75E-01 -4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 157
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0263E+00 -1.0206E+00 -1.0206E+00 -5.5530E-01 -5.5530E-01 -5.3861E-01
-5.0841E-01 -5.0840E-01 -5.0665E-01 -4.7574E-01 -4.7502E-01 -4.5944E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 7.37E-08 6.24E-08 7.76E-08 5.83E-07 1.09E-06 4.64E-07 3.79E-06
2.13E-06
res: 4.31E-06 1.07E-06 2.38E-04 4.38E-05
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.39E-01
-5.09E-01
ene: -5.05E-01 -4.95E-01 -4.71E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 158
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0244E+00 -1.0205E+00 -1.0138E+00 -5.5877E-01 -5.5589E-01 -5.4656E-01
-5.3906E-01 -5.0915E-01 -5.0466E-01 -4.9457E-01 -4.7072E-01 -4.5753E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 7.01E-08 4.23E-08 7.26E-08 8.79E-07 9.95E-07 8.69E-07 9.56E-08
3.57E-06
res: 2.09E-05 4.73E-04 2.06E-04 5.67E-04
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.42E-01
-5.37E-01
ene: -5.06E-01 -4.78E-01 -4.75E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 159
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0223E+00 -1.0137E+00 -1.0137E+00 -5.6195E-01 -5.6195E-01 -5.5793E-01
-5.4226E-01 -5.3718E-01 -5.0570E-01 -4.7811E-01 -4.7518E-01 -4.7233E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 4.16E-08 3.76E-08 7.42E-08 7.25E-07 6.88E-07 7.48E-07 1.18E-07
9.16E-07
res: 8.58E-08 7.63E-07 4.95E-06 5.76E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.42E-01
-5.42E-01
ene: -5.34E-01 -4.72E-01 -4.72E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 160
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0135E+00 -1.0135E+00 -1.0135E+00 -5.7011E-01 -5.7011E-01 -5.7011E-01
-5.4218E-01 -5.4218E-01 -5.3354E-01 -4.7226E-01 -4.7222E-01 -4.6610E-01
,Min el dens= 2.7328E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0705E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 5.7552987100010177E-004
ETOT 16 -49.658344522392 -1.793E-03 5.755E-04 5.014E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4360123E-01 hartree
findmin : lambda_predict 6.3055E-01 etotal_predict -4.9658362424E+01
scfcge: actual 16-5-1 7.3761E-01 -4.965834452239E+01 1.5039E+00
scfcge: predict 6.3055E-01 not close enough => continue minim.
ITER STEP NUMBER 17
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 17
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.36E-08 1.35E-08 1.51E-08 7.92E-08 7.54E-08 7.42E-08 5.36E-06
4.02E-05
res: 1.92E-04 2.89E-08 4.90E-06 3.30E-06
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.73E-01
-4.73E-01
ene: -4.71E-01 -4.65E-01 -4.65E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 161
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0367E+00 -1.0263E+00 -1.0263E+00 -5.5003E-01 -5.5003E-01 -5.5003E-01
-4.7286E-01 -4.7277E-01 -4.7095E-01 -4.6539E-01 -4.6536E-01 -4.6535E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.47E-08 1.54E-08 1.31E-08 1.44E-07 7.04E-08 3.57E-07 1.31E-05
5.18E-05
res: 1.05E-04 1.38E-05 1.27E-05 6.86E-06
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.04E-01
-4.76E-01
ene: -4.75E-01 -4.68E-01 -4.68E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 162
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0344E+00 -1.0262E+00 -1.0207E+00 -5.4708E-01 -5.4708E-01 -5.4674E-01
-5.0381E-01 -4.7594E-01 -4.7474E-01 -4.6808E-01 -4.6773E-01 -4.6699E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.45E-08 1.70E-08 1.23E-08 4.26E-06 3.61E-07 1.71E-07 2.35E-05
4.43E-06
res: 9.62E-05 1.72E-07 2.36E-07 3.36E-04
ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.47E-01 -5.44E-01 -5.44E-01 -5.30E-01
-4.82E-01
ene: -4.81E-01 -4.78E-01 -4.69E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 163
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0336E+00 -1.0261E+00 -1.0129E+00 -5.4745E-01 -5.4374E-01 -5.4374E-01
-5.2981E-01 -4.8175E-01 -4.8126E-01 -4.7756E-01 -4.6886E-01 -4.6311E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.50E-08 1.19E-08 1.36E-08 1.07E-07 2.30E-07 4.71E-07 1.48E-06
2.16E-06
res: 8.50E-06 2.53E-04 1.53E-04 9.18E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.43E-01 -5.07E-01
-5.05E-01
ene: -4.85E-01 -4.75E-01 -4.74E-01 -4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 164
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0315E+00 -1.0218E+00 -1.0199E+00 -5.5051E-01 -5.4353E-01 -5.4339E-01
-5.0665E-01 -5.0524E-01 -4.8468E-01 -4.7469E-01 -4.7401E-01 -4.6047E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.51E-08 1.27E-08 1.04E-08 2.25E-07 1.75E-07 1.55E-07 1.61E-07
1.91E-05
res: 8.32E-06 3.29E-05 5.09E-04 8.04E-05
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.49E-01 -5.48E-01 -5.39E-01 -5.36E-01
-5.07E-01
ene: -4.98E-01 -4.82E-01 -4.68E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 165
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0306E+00 -1.0209E+00 -1.0129E+00 -5.4865E-01 -5.4754E-01 -5.3937E-01
-5.3557E-01 -5.0691E-01 -4.9793E-01 -4.8169E-01 -4.6832E-01 -4.6258E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.41E-08 1.47E-08 1.12E-08 5.87E-08 5.68E-08 5.64E-08 5.18E-08
8.29E-09
res: 8.32E-08 9.96E-08 1.40E-05 2.41E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.50E-01 -5.50E-01 -5.42E-01 -5.37E-01
-5.34E-01
ene: -5.10E-01 -4.82E-01 -4.82E-01 -4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 166
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0296E+00 -1.0129E+00 -1.0129E+00 -5.5037E-01 -5.5037E-01 -5.4169E-01
-5.3653E-01 -5.3402E-01 -5.1035E-01 -4.8202E-01 -4.8194E-01 -4.5935E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.41E-08 1.65E-08 1.54E-08 7.93E-08 9.25E-08 2.70E-06 1.21E-07
8.66E-07
res: 2.72E-05 6.68E-05 3.91E-05 8.40E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.08E-01
-5.08E-01
ene: -5.06E-01 -4.75E-01 -4.74E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 167
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0254E+00 -1.0197E+00 -1.0197E+00 -5.5396E-01 -5.5396E-01 -5.3709E-01
-5.0771E-01 -5.0770E-01 -5.0595E-01 -4.7480E-01 -4.7398E-01 -4.5843E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.52E-08 1.19E-08 9.31E-09 1.47E-07 1.08E-07 1.39E-07 1.11E-06
9.37E-07
res: 1.93E-06 4.47E-07 2.50E-04 7.54E-05
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.57E-01 -5.55E-01 -5.45E-01 -5.38E-01
-5.08E-01
ene: -5.04E-01 -4.94E-01 -4.70E-01 -4.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 168
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0235E+00 -1.0196E+00 -1.0128E+00 -5.5746E-01 -5.5458E-01 -5.4515E-01
-5.3837E-01 -5.0848E-01 -5.0397E-01 -4.9354E-01 -4.7008E-01 -4.5662E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.46E-08 1.43E-08 9.55E-09 1.37E-07 1.55E-07 3.92E-07 5.01E-08
2.28E-06
res: 1.04E-05 1.13E-03 5.09E-05 3.95E-04
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.42E-01
-5.37E-01
ene: -5.05E-01 -4.79E-01 -4.74E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 169
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0214E+00 -1.0128E+00 -1.0128E+00 -5.6065E-01 -5.6065E-01 -5.5665E-01
-5.4161E-01 -5.3653E-01 -5.0505E-01 -4.7938E-01 -4.7403E-01 -4.7201E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 9.63E-09 1.35E-08 1.03E-08 1.19E-07 1.77E-07 1.31E-07 7.16E-08
5.32E-07
res: 4.06E-08 2.30E-07 3.46E-06 5.41E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.42E-01
-5.42E-01
ene: -5.33E-01 -4.71E-01 -4.71E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 170
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0126E+00 -1.0126E+00 -1.0126E+00 -5.6888E-01 -5.6888E-01 -5.6888E-01
-5.4152E-01 -5.4152E-01 -5.3288E-01 -4.7101E-01 -4.7098E-01 -4.6606E-01
,Min el dens= 3.2168E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0697E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.1272569373903252E-003
ETOT 17 -49.659845704839 -1.501E-03 1.127E-03 5.653E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4393940E-01 hartree
findmin : lambda_predict 7.0926E-01 etotal_predict -4.9659948807E+01
scfcge: actual 17-5-2 6.3055E-01 -4.965984570484E+01 1.9539E+00
scfcge: predict 7.0926E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 17-6-0 0.0000E+00 -4.965834452239E+01 1.5039E+00
ITER STEP NUMBER 18
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 18
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 6.08E-08 1.54E-08 3.06E-08 4.45E-08 3.86E-08 3.20E-08 4.02E-05
2.09E-05
res: 2.96E-04 2.27E-08 2.07E-06 5.95E-06
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.73E-01
-4.73E-01
ene: -4.72E-01 -4.67E-01 -4.67E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 171
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0376E+00 -1.0273E+00 -1.0273E+00 -5.5115E-01 -5.5115E-01 -5.5115E-01
-4.7348E-01 -4.7339E-01 -4.7199E-01 -4.6671E-01 -4.6668E-01 -4.6668E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.95E-08 1.65E-08 3.69E-08 4.09E-08 5.55E-08 1.06E-07 9.76E-06
2.52E-05
res: 9.38E-05 1.48E-05 1.40E-05 4.82E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.04E-01
-4.77E-01
ene: -4.76E-01 -4.69E-01 -4.69E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 172
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0354E+00 -1.0272E+00 -1.0216E+00 -5.4822E-01 -5.4822E-01 -5.4783E-01
-5.0433E-01 -4.7671E-01 -4.7575E-01 -4.6937E-01 -4.6900E-01 -4.6830E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.79E-08 1.01E-08 2.68E-08 1.66E-06 2.27E-08 5.88E-08 9.64E-06
1.74E-06
res: 5.38E-05 1.54E-07 2.67E-07 1.78E-04
ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.83E-01
ene: -4.82E-01 -4.79E-01 -4.70E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 173
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0346E+00 -1.0271E+00 -1.0139E+00 -5.4828E-01 -5.4490E-01 -5.4490E-01
-5.3071E-01 -4.8262E-01 -4.8216E-01 -4.7883E-01 -4.7015E-01 -4.6474E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 5.64E-08 4.35E-08 2.28E-08 5.70E-08 3.77E-08 8.95E-08 2.35E-06
3.83E-06
res: 6.56E-06 6.44E-05 1.39E-06 4.77E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.07E-01
-5.06E-01
ene: -4.86E-01 -4.76E-01 -4.75E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 174
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0324E+00 -1.0227E+00 -1.0208E+00 -5.5160E-01 -5.4468E-01 -5.4452E-01
-5.0716E-01 -5.0575E-01 -4.8595E-01 -4.7619E-01 -4.7535E-01 -4.6196E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 5.38E-08 3.93E-08 3.05E-08 1.68E-07 4.13E-08 4.81E-08 1.58E-07
1.70E-05
res: 3.85E-06 2.26E-05 3.40E-04 3.18E-05
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.36E-01
-5.07E-01
ene: -4.99E-01 -4.83E-01 -4.71E-01 -4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 175
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0315E+00 -1.0218E+00 -1.0139E+00 -5.4960E-01 -5.4866E-01 -5.4055E-01
-5.3629E-01 -5.0740E-01 -4.9922E-01 -4.8269E-01 -4.7069E-01 -4.6400E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 5.11E-08 2.56E-08 2.35E-08 1.73E-08 3.78E-08 1.53E-07 9.89E-08
8.27E-09
res: 3.44E-08 4.45E-08 8.77E-06 1.10E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.51E-01 -5.51E-01 -5.42E-01 -5.37E-01
-5.35E-01
ene: -5.12E-01 -4.83E-01 -4.83E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 176
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0306E+00 -1.0139E+00 -1.0139E+00 -5.5147E-01 -5.5147E-01 -5.4229E-01
-5.3702E-01 -5.3522E-01 -5.1162E-01 -4.8334E-01 -4.8329E-01 -4.6084E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 5.52E-08 1.80E-08 2.14E-08 1.85E-08 2.51E-08 2.56E-07 1.73E-07
9.62E-07
res: 1.80E-05 7.11E-05 1.66E-05 2.48E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.08E-01
-5.08E-01
ene: -5.07E-01 -4.76E-01 -4.75E-01 -4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 177
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0263E+00 -1.0207E+00 -1.0207E+00 -5.5506E-01 -5.5506E-01 -5.3825E-01
-5.0820E-01 -5.0819E-01 -5.0672E-01 -4.7631E-01 -4.7540E-01 -4.5981E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 5.26E-08 2.08E-08 3.11E-08 3.94E-08 5.34E-08 4.01E-08 8.77E-07
1.15E-06
res: 1.01E-05 2.73E-07 1.70E-04 6.70E-05
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.39E-01
-5.09E-01
ene: -5.04E-01 -4.95E-01 -4.72E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 178
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0245E+00 -1.0205E+00 -1.0138E+00 -5.5856E-01 -5.5565E-01 -5.4628E-01
-5.3896E-01 -5.0896E-01 -5.0438E-01 -4.9487E-01 -4.7191E-01 -4.5816E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.85E-08 2.83E-08 2.31E-08 1.50E-08 4.35E-08 8.32E-08 1.29E-07
2.23E-06
res: 1.55E-05 5.45E-04 2.08E-06 2.04E-04
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.42E-01
-5.37E-01
ene: -5.05E-01 -4.83E-01 -4.75E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 179
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0224E+00 -1.0137E+00 -1.0137E+00 -5.6173E-01 -5.6173E-01 -5.5775E-01
-5.4221E-01 -5.3703E-01 -5.0548E-01 -4.8263E-01 -4.7546E-01 -4.7396E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.22E-08 2.26E-08 2.85E-08 9.28E-09 1.94E-08 4.06E-08 1.52E-07
2.05E-07
res: 3.63E-08 1.06E-07 6.55E-06 4.21E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.42E-01
-5.42E-01
ene: -5.33E-01 -4.72E-01 -4.72E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 180
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0136E+00 -1.0136E+00 -1.0136E+00 -5.6995E-01 -5.6995E-01 -5.6995E-01
-5.4212E-01 -5.4212E-01 -5.3331E-01 -4.7245E-01 -4.7243E-01 -4.6848E-01
,Min el dens= 2.7093E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0688E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 5.4526846428210268E-004
ETOT 18 -49.661244903428 -1.399E-03 5.453E-04 3.601E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4368184E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 18-6-off 5.3055E-01 -4.966124490343E+01 9.6689E-01, end=2
ITER STEP NUMBER 19
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 19
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.29E-08 1.47E-08 1.40E-08 2.11E-07 8.21E-08 5.90E-08 1.12E-06
1.24E-05
res: 1.01E-04 8.34E-08 2.84E-06 2.09E-06
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.73E-01
-4.73E-01
ene: -4.72E-01 -4.66E-01 -4.66E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 181
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0372E+00 -1.0269E+00 -1.0269E+00 -5.5092E-01 -5.5092E-01 -5.5092E-01
-4.7336E-01 -4.7330E-01 -4.7234E-01 -4.6608E-01 -4.6607E-01 -4.6606E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.31E-08 1.58E-08 1.61E-08 6.53E-08 3.13E-08 2.51E-08 3.86E-06
1.99E-05
res: 6.51E-05 8.30E-06 9.22E-06 5.05E-06
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.04E-01
-4.77E-01
ene: -4.76E-01 -4.69E-01 -4.68E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 182
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0349E+00 -1.0268E+00 -1.0212E+00 -5.4799E-01 -5.4799E-01 -5.4762E-01
-5.0421E-01 -4.7654E-01 -4.7565E-01 -4.6882E-01 -4.6847E-01 -4.6771E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.29E-08 1.52E-08 1.17E-08 6.24E-07 1.82E-07 1.36E-07 4.33E-06
1.79E-06
res: 4.78E-05 1.73E-07 2.20E-07 3.03E-04
ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.82E-01
ene: -4.82E-01 -4.78E-01 -4.70E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 183
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0342E+00 -1.0267E+00 -1.0135E+00 -5.4808E-01 -5.4467E-01 -5.4467E-01
-5.3053E-01 -4.8226E-01 -4.8197E-01 -4.7822E-01 -4.6954E-01 -4.6482E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.26E-08 1.91E-08 2.06E-08 5.49E-08 1.82E-07 6.42E-08 4.85E-07
4.19E-07
res: 4.93E-06 2.28E-04 3.20E-07 7.09E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.07E-01
-5.06E-01
ene: -4.85E-01 -4.76E-01 -4.75E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 184
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0320E+00 -1.0223E+00 -1.0204E+00 -5.5139E-01 -5.4446E-01 -5.4431E-01
-5.0700E-01 -5.0560E-01 -4.8538E-01 -4.7610E-01 -4.7470E-01 -4.6151E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.14E-08 1.82E-08 1.22E-08 1.02E-07 3.64E-08 4.83E-08 7.50E-08
6.33E-06
res: 3.65E-06 1.29E-05 4.18E-04 4.20E-05
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.36E-01
-5.07E-01
ene: -4.99E-01 -4.82E-01 -4.71E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 185
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0311E+00 -1.0214E+00 -1.0135E+00 -5.4940E-01 -5.4845E-01 -5.4034E-01
-5.3606E-01 -5.0728E-01 -4.9859E-01 -4.8230E-01 -4.7104E-01 -4.6348E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.83E-08 1.27E-08 1.99E-08 1.04E-07 3.81E-08 4.32E-08 4.49E-08
6.34E-09
res: 4.05E-08 5.16E-08 7.72E-06 3.16E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.51E-01 -5.51E-01 -5.42E-01 -5.37E-01
-5.35E-01
ene: -5.11E-01 -4.83E-01 -4.83E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 186
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0302E+00 -1.0135E+00 -1.0135E+00 -5.5127E-01 -5.5127E-01 -5.4201E-01
-5.3683E-01 -5.3504E-01 -5.1096E-01 -4.8268E-01 -4.8264E-01 -4.6095E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.25E-08 1.29E-08 2.01E-08 3.85E-08 5.68E-08 5.44E-07 5.89E-08
4.36E-07
res: 2.01E-05 8.20E-05 2.33E-05 2.01E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.08E-01
-5.08E-01
ene: -5.06E-01 -4.76E-01 -4.75E-01 -4.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 187
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0259E+00 -1.0203E+00 -1.0203E+00 -5.5482E-01 -5.5482E-01 -5.3809E-01
-5.0804E-01 -5.0803E-01 -5.0648E-01 -4.7592E-01 -4.7484E-01 -4.5925E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.28E-08 1.88E-08 1.33E-08 6.43E-08 1.39E-07 4.35E-08 2.95E-07
3.29E-07
res: 1.77E-07 1.87E-07 1.74E-04 1.16E-04
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.39E-01
-5.09E-01
ene: -5.04E-01 -4.94E-01 -4.72E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 188
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0241E+00 -1.0201E+00 -1.0134E+00 -5.5830E-01 -5.5542E-01 -5.4606E-01
-5.3872E-01 -5.0879E-01 -5.0429E-01 -4.9424E-01 -4.7170E-01 -4.5781E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.15E-08 1.32E-08 1.79E-08 5.70E-08 1.16E-07 7.26E-08 5.26E-08
2.06E-07
res: 2.99E-06 6.57E-04 1.36E-07 1.61E-04
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.42E-01
-5.37E-01
ene: -5.05E-01 -4.83E-01 -4.75E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 189
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0220E+00 -1.0133E+00 -1.0133E+00 -5.6148E-01 -5.6148E-01 -5.5747E-01
-5.4193E-01 -5.3684E-01 -5.0538E-01 -4.8344E-01 -4.7486E-01 -4.7374E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.05E-08 1.30E-08 1.73E-08 5.82E-08 7.48E-08 7.98E-08 5.34E-08
1.26E-07
res: 1.79E-08 1.49E-07 3.05E-06 3.78E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.42E-01
-5.42E-01
ene: -5.33E-01 -4.72E-01 -4.72E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 190
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0132E+00 -1.0132E+00 -1.0132E+00 -5.6966E-01 -5.6966E-01 -5.6966E-01
-5.4184E-01 -5.4184E-01 -5.3317E-01 -4.7188E-01 -4.7186E-01 -4.6873E-01
,Min el dens= 3.1315E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0731E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 6.5716425549737913E-004
ETOT 19 -49.662120712609 -8.758E-04 6.572E-04 6.935E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4385752E-01 hartree
findmin : lambda_predict 7.3687E-03 etotal_predict -4.9662337704E+01
scfcge: actual 19-6-1 9.7673E-02 -4.966212071261E+01 2.0494E+00
scfcge: predict 7.3687E-03 not close enough => continue minim.
ITER STEP NUMBER 20
vtorho : enter
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 20
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.73E-09 1.11E-09 1.32E-09 6.88E-08 6.61E-08 7.54E-08 2.51E-06
7.31E-06
res: 1.64E-04 9.48E-09 1.24E-06 2.96E-06
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.73E-01 -4.66E-01 -4.66E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 191
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0375E+00 -1.0272E+00 -1.0272E+00 -5.5128E-01 -5.5128E-01 -5.5128E-01
-4.7366E-01 -4.7362E-01 -4.7295E-01 -4.6630E-01 -4.6629E-01 -4.6629E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.63E-09 1.22E-09 1.55E-09 3.47E-08 1.74E-07 2.78E-08 1.68E-06
1.03E-05
res: 6.17E-05 6.93E-06 1.14E-05 3.65E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.04E-01
-4.77E-01
ene: -4.76E-01 -4.69E-01 -4.69E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 192
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0352E+00 -1.0270E+00 -1.0215E+00 -5.4836E-01 -5.4836E-01 -5.4799E-01
-5.0449E-01 -4.7684E-01 -4.7607E-01 -4.6907E-01 -4.6872E-01 -4.6794E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.48E-09 7.74E-10 1.43E-09 3.43E-07 2.35E-08 2.94E-07 1.83E-06
1.97E-06
res: 2.38E-05 1.48E-07 2.26E-07 1.46E-04
ene: -1.03E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.83E-01
ene: -4.82E-01 -4.78E-01 -4.70E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 193
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0344E+00 -1.0269E+00 -1.0137E+00 -5.4840E-01 -5.4505E-01 -5.4505E-01
-5.3086E-01 -4.8251E-01 -4.8229E-01 -4.7844E-01 -4.6976E-01 -4.6556E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.40E-09 1.39E-09 1.63E-09 9.52E-08 7.29E-08 1.51E-08 3.05E-06
7.86E-07
res: 3.26E-06 3.67E-05 4.03E-07 3.73E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.07E-01
-5.06E-01
ene: -4.86E-01 -4.77E-01 -4.75E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 194
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0323E+00 -1.0226E+00 -1.0207E+00 -5.5175E-01 -5.4483E-01 -5.4469E-01
-5.0727E-01 -5.0587E-01 -4.8562E-01 -4.7661E-01 -4.7491E-01 -4.6188E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.36E-09 1.55E-09 1.45E-09 1.66E-07 6.39E-08 6.17E-08 6.90E-08
3.22E-06
res: 1.33E-06 9.19E-06 2.55E-04 1.72E-05
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.36E-01
-5.08E-01
ene: -4.99E-01 -4.83E-01 -4.72E-01 -4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 195
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0314E+00 -1.0217E+00 -1.0137E+00 -5.4975E-01 -5.4882E-01 -5.4073E-01
-5.3634E-01 -5.0755E-01 -4.9880E-01 -4.8256E-01 -4.7209E-01 -4.6377E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.37E-09 1.50E-09 1.48E-09 1.85E-08 9.09E-08 5.43E-09 1.16E-08
1.86E-09
res: 4.45E-08 1.81E-07 3.43E-06 1.40E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.52E-01 -5.52E-01 -5.42E-01 -5.37E-01
-5.35E-01
ene: -5.11E-01 -4.83E-01 -4.83E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 196
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0304E+00 -1.0138E+00 -1.0138E+00 -5.5165E-01 -5.5165E-01 -5.4224E-01
-5.3708E-01 -5.3545E-01 -5.1115E-01 -4.8288E-01 -4.8286E-01 -4.6179E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.57E-09 1.70E-09 1.67E-09 6.76E-08 1.04E-07 5.31E-08 8.78E-09
3.60E-06
res: 1.30E-05 9.17E-05 7.93E-06 6.78E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.08E-01
-5.08E-01
ene: -5.07E-01 -4.76E-01 -4.75E-01 -4.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 197
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0262E+00 -1.0205E+00 -1.0205E+00 -5.5518E-01 -5.5518E-01 -5.3849E-01
-5.0829E-01 -5.0829E-01 -5.0676E-01 -4.7639E-01 -4.7511E-01 -4.5959E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.50E-09 1.52E-09 1.38E-09 7.38E-08 2.50E-07 1.91E-08 1.09E-06
1.28E-06
res: 1.93E-07 3.99E-07 1.10E-04 1.05E-04
ene: -1.02E+00 -1.02E+00 -1.01E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.39E-01
-5.09E-01
ene: -5.05E-01 -4.94E-01 -4.72E-01 -4.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 198
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0243E+00 -1.0204E+00 -1.0137E+00 -5.5865E-01 -5.5577E-01 -5.4644E-01
-5.3896E-01 -5.0905E-01 -5.0456E-01 -4.9446E-01 -4.7226E-01 -4.5837E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.43E-09 1.32E-09 1.46E-09 2.90E-08 1.54E-07 3.25E-08 4.81E-09
7.47E-08
res: 1.88E-06 2.70E-04 3.29E-07 9.68E-05
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.42E-01
-5.37E-01
ene: -5.06E-01 -4.85E-01 -4.75E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 199
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0222E+00 -1.0136E+00 -1.0136E+00 -5.6183E-01 -5.6183E-01 -5.5781E-01
-5.4215E-01 -5.3708E-01 -5.0565E-01 -4.8465E-01 -4.7511E-01 -4.7427E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.37E-09 1.29E-09 1.48E-09 1.42E-08 2.93E-08 6.81E-08 6.20E-09
4.93E-08
res: 6.11E-09 2.03E-07 2.01E-06 2.69E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.42E-01
-5.42E-01
ene: -5.33E-01 -4.72E-01 -4.72E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 200
eigenvalues (hartree) for 12 bands
after 2 non-SCF iterations with 4 CG line minimizations
-1.0134E+00 -1.0134E+00 -1.0134E+00 -5.6999E-01 -5.6999E-01 -5.6999E-01
-5.4207E-01 -5.4207E-01 -5.3343E-01 -4.7215E-01 -4.7214E-01 -4.6967E-01
,Min el dens= 2.7415E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0741E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.7041725532246826E-004
ETOT 20 -49.662984745016 -8.640E-04 2.704E-04 8.233E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4370771E-01 hartree
findmin : lambda_predict -7.9307E-04 etotal_predict -4.9663193845E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 20-6-2 7.3687E-03 -4.966298474502E+01 2.2435E+00
scfcge: predict -7.9307E-04 restart the algorithm
scfcge:
scfcge: start 20-7-0 0.0000E+00 -4.966298474502E+01 2.2435E+00
ITER STEP NUMBER 21
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 21
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.72E-08 1.39E-08 1.41E-08 7.20E-06 7.23E-06 8.58E-06 1.62E-06
9.46E-06
res: 4.98E-05 9.16E-09 1.22E-06 1.35E-06
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
res: 1.36E-10 2.50E-11 3.77E-11 5.05E-09 7.11E-09 1.01E-08 4.93E-07
3.04E-06
res: 8.41E-05 1.30E-07 7.98E-07 1.36E-06
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 201
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0386E+00 -1.0283E+00 -1.0283E+00 -5.5036E-01 -5.5036E-01 -5.5036E-01
-4.7416E-01 -4.7414E-01 -4.7380E-01 -4.6772E-01 -4.6772E-01 -4.6772E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.84E-08 1.44E-08 1.99E-08 6.34E-06 7.56E-06 6.61E-06 8.51E-07
1.81E-05
res: 4.39E-05 6.28E-06 6.51E-06 7.05E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.05E-01
-4.78E-01
ene: -4.77E-01 -4.70E-01 -4.70E-01 -4.69E-01
res: 3.56E-10 2.62E-11 7.18E-11 2.05E-08 6.35E-08 1.70E-08 4.44E-07
5.31E-06
res: 3.97E-05 4.10E-06 8.75E-06 2.48E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.05E-01
-4.78E-01
ene: -4.77E-01 -4.70E-01 -4.70E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 202
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0363E+00 -1.0282E+00 -1.0227E+00 -5.4737E-01 -5.4737E-01 -5.4700E-01
-5.0495E-01 -4.7766E-01 -4.7715E-01 -4.7028E-01 -4.6994E-01 -4.6934E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.78E-08 1.45E-08 1.82E-08 1.17E-06 5.40E-06 1.27E-05 2.11E-06
1.63E-06
res: 4.14E-05 1.13E-07 2.23E-07 2.91E-04
ene: -1.04E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.30E-01
-4.84E-01
ene: -4.83E-01 -4.80E-01 -4.71E-01 -4.67E-01
res: 8.91E-11 4.06E-11 4.28E-11 3.72E-08 3.11E-08 1.30E-07 3.36E-07
3.02E-07
res: 1.49E-05 3.03E-07 2.24E-07 1.24E-04
ene: -1.04E+00 -1.03E+00 -1.01E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.30E-01
-4.84E-01
ene: -4.83E-01 -4.80E-01 -4.71E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 203
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0356E+00 -1.0281E+00 -1.0149E+00 -5.4808E-01 -5.4397E-01 -5.4397E-01
-5.3041E-01 -4.8355E-01 -4.8340E-01 -4.7979E-01 -4.7115E-01 -4.6749E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.08E-08 1.90E-08 2.51E-08 6.79E-06 2.81E-06 1.86E-06 4.20E-07
3.47E-07
res: 5.01E-06 7.63E-05 2.25E-07 7.73E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.06E-01
ene: -4.87E-01 -4.78E-01 -4.76E-01 -4.63E-01
res: 1.14E-10 3.16E-11 9.54E-11 2.86E-08 1.00E-08 1.42E-08 7.99E-08
9.08E-08
res: 1.37E-06 1.72E-05 6.31E-07 3.18E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.06E-01
ene: -4.87E-01 -4.78E-01 -4.76E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 204
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0334E+00 -1.0238E+00 -1.0219E+00 -5.5079E-01 -5.4376E-01 -5.4360E-01
-5.0781E-01 -5.0647E-01 -4.8670E-01 -4.7761E-01 -4.7630E-01 -4.6341E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 4.18E-08 2.76E-08 2.57E-08 4.25E-06 5.61E-06 2.49E-06 1.50E-06
1.90E-06
res: 1.23E-06 2.09E-05 3.01E-04 3.27E-05
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.36E-01
-5.08E-01
ene: -5.00E-01 -4.84E-01 -4.74E-01 -4.65E-01
res: 2.50E-10 1.10E-10 7.91E-11 8.22E-08 3.06E-08 3.81E-08 7.01E-08
9.73E-07
res: 2.63E-07 5.91E-06 1.73E-04 9.52E-06
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.36E-01
-5.08E-01
ene: -5.00E-01 -4.84E-01 -4.74E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 205
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0325E+00 -1.0228E+00 -1.0149E+00 -5.4908E-01 -5.4778E-01 -5.3951E-01
-5.3647E-01 -5.0820E-01 -5.0001E-01 -4.8373E-01 -4.7449E-01 -4.6508E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.73E-08 3.21E-08 3.25E-08 6.81E-06 5.68E-06 1.34E-08 1.49E-08
7.77E-10
res: 2.58E-08 2.29E-08 7.41E-06 3.23E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.34E-01
ene: -5.12E-01 -4.84E-01 -4.84E-01 -4.63E-01
res: 6.53E-11 2.70E-10 3.91E-10 2.49E-08 6.39E-09 8.65E-09 1.08E-08
1.82E-09
res: 4.71E-08 9.97E-08 1.08E-06 1.32E-04
ene: -1.03E+00 -1.01E+00 -1.01E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.34E-01
ene: -5.12E-01 -4.84E-01 -4.84E-01 -4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 206
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0316E+00 -1.0149E+00 -1.0149E+00 -5.5058E-01 -5.5058E-01 -5.4291E-01
-5.3772E-01 -5.3399E-01 -5.1239E-01 -4.8423E-01 -4.8423E-01 -4.6377E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 4.27E-08 1.95E-08 2.01E-08 5.24E-06 6.20E-06 2.86E-06 1.09E-07
1.71E-07
res: 6.73E-06 1.26E-04 3.17E-05 5.22E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.78E-01 -4.76E-01 -4.61E-01
res: 8.86E-11 4.81E-11 6.15E-11 3.58E-08 6.25E-08 7.92E-08 9.28E-09
2.04E-07
res: 4.10E-06 1.19E-04 4.78E-06 1.72E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.78E-01 -4.76E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 207
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0273E+00 -1.0217E+00 -1.0217E+00 -5.5433E-01 -5.5433E-01 -5.3710E-01
-5.0892E-01 -5.0892E-01 -5.0765E-01 -4.7804E-01 -4.7617E-01 -4.6154E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 4.22E-08 1.46E-08 2.39E-08 3.73E-06 9.53E-06 1.31E-06 4.16E-07
1.19E-07
res: 1.04E-07 8.40E-07 1.01E-04 1.69E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.58E-01 -5.55E-01 -5.45E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.95E-01 -4.73E-01 -4.60E-01
res: 3.83E-10 4.66E-11 2.87E-11 5.78E-08 1.20E-07 2.65E-08 6.73E-08
9.76E-08
res: 5.63E-08 5.51E-08 6.48E-05 1.40E-04
ene: -1.03E+00 -1.02E+00 -1.01E+00 -5.58E-01 -5.55E-01 -5.45E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.95E-01 -4.73E-01 -4.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 208
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0255E+00 -1.0216E+00 -1.0149E+00 -5.5790E-01 -5.5495E-01 -5.4540E-01
-5.3953E-01 -5.0971E-01 -5.0518E-01 -4.9544E-01 -4.7338E-01 -4.6052E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.38E-08 2.24E-08 2.26E-08 3.18E-06 4.54E-06 2.10E-06 1.31E-08
4.08E-08
res: 8.48E-07 2.85E-04 2.00E-06 7.70E-05
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.86E-01 -4.76E-01 -4.75E-01
res: 5.89E-11 4.75E-11 6.64E-11 6.61E-09 3.14E-08 2.73E-08 8.94E-09
2.10E-08
res: 4.83E-07 1.15E-04 6.17E-07 4.89E-05
ene: -1.02E+00 -1.01E+00 -1.01E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.86E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 209
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0234E+00 -1.0148E+00 -1.0148E+00 -5.6108E-01 -5.6108E-01 -5.5715E-01
-5.4282E-01 -5.3772E-01 -5.0629E-01 -4.8621E-01 -4.7585E-01 -4.7540E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.19E-08 1.19E-08 1.26E-08 1.64E-06 1.71E-06 3.04E-06 1.47E-08
3.65E-08
res: 2.65E-09 1.66E-06 3.16E-06 2.16E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.71E-01
res: 2.72E-11 3.52E-11 3.80E-11 3.12E-09 2.29E-09 3.82E-08 9.51E-09
1.66E-08
res: 1.07E-08 1.15E-07 1.06E-06 1.53E-04
ene: -1.01E+00 -1.01E+00 -1.01E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 210
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0146E+00 -1.0146E+00 -1.0146E+00 -5.6941E-01 -5.6941E-01 -5.6941E-01
-5.4274E-01 -5.4274E-01 -5.3405E-01 -4.7258E-01 -4.7258E-01 -4.7112E-01
,Min el dens= 2.7686E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0743E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.7279203724064330E-004
ETOT 21 -49.664411537185 -1.427E-03 1.728E-04 2.016E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4373694E-01 hartree
findmin : lambda_predict 4.9076E-01 etotal_predict -4.9664423957E+01
scfcge: actual 21-7-1 3.7138E-01 -4.966441153719E+01 6.6710E-01
scfcge: predict 4.9076E-01 not close enough => continue minim.
ITER STEP NUMBER 22
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 22
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 3.07E-09 1.47E-09 1.48E-09 8.22E-07 7.06E-07 1.08E-06 8.21E-07
5.20E-06
res: 2.48E-05 1.52E-09 7.94E-07 6.91E-07
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
res: 1.48E-11 3.47E-12 3.46E-12 5.16E-10 6.75E-10 1.19E-09 2.26E-07
1.35E-06
res: 4.09E-05 2.52E-08 3.79E-07 6.56E-07
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.50E-01 -5.50E-01 -5.50E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 211
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0391E+00 -1.0288E+00 -1.0288E+00 -5.5015E-01 -5.5015E-01 -5.5015E-01
-4.7440E-01 -4.7439E-01 -4.7422E-01 -4.6826E-01 -4.6826E-01 -4.6825E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 4.62E-09 1.51E-09 1.85E-09 1.31E-06 1.30E-06 1.16E-06 1.36E-07
1.08E-05
res: 2.78E-05 3.85E-06 5.20E-06 6.63E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.70E-01 -4.70E-01
res: 8.64E-11 3.05E-12 2.94E-12 1.49E-09 2.57E-09 2.43E-09 1.43E-07
2.77E-06
res: 2.70E-05 2.51E-06 7.23E-06 1.83E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.47E-01 -5.47E-01 -5.47E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 212
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0368E+00 -1.0287E+00 -1.0231E+00 -5.4714E-01 -5.4714E-01 -5.4677E-01
-5.0516E-01 -4.7802E-01 -4.7766E-01 -4.7075E-01 -4.7043E-01 -4.6988E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.50E-09 1.44E-09 1.82E-09 1.22E-07 1.58E-06 1.31E-06 2.62E-07
8.02E-07
res: 2.54E-05 5.70E-08 1.12E-07 2.44E-04
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.30E-01
-4.84E-01
ene: -4.84E-01 -4.80E-01 -4.72E-01 -4.68E-01
res: 6.60E-12 1.67E-12 3.15E-12 5.34E-09 3.37E-09 4.09E-08 7.18E-08
1.68E-07
res: 8.67E-06 3.40E-07 3.28E-07 9.83E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.30E-01
-4.84E-01
ene: -4.84E-01 -4.80E-01 -4.72E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 213
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0360E+00 -1.0285E+00 -1.0154E+00 -5.4808E-01 -5.4371E-01 -5.4371E-01
-5.3031E-01 -4.8397E-01 -4.8388E-01 -4.8030E-01 -4.7168E-01 -4.6867E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 3.71E-09 2.09E-09 2.56E-09 1.20E-06 5.90E-07 3.02E-07 6.54E-08
1.68E-07
res: 2.10E-06 3.66E-05 1.35E-07 6.75E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.43E-01 -5.43E-01 -5.08E-01
-5.07E-01
ene: -4.87E-01 -4.78E-01 -4.77E-01 -4.64E-01
res: 1.36E-11 7.32E-12 2.37E-11 1.51E-09 8.15E-09 2.66E-09 2.53E-08
4.36E-08
res: 7.66E-07 9.50E-06 4.78E-07 2.62E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.43E-01 -5.43E-01 -5.08E-01
-5.07E-01
ene: -4.87E-01 -4.78E-01 -4.77E-01 -4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 214
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0223E+00 -5.5056E-01 -5.4350E-01 -5.4334E-01
-5.0807E-01 -5.0673E-01 -4.8713E-01 -4.7804E-01 -4.7682E-01 -4.6414E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.73E-09 2.72E-09 2.62E-09 7.97E-07 1.04E-06 7.31E-07 4.91E-07
5.64E-07
res: 1.65E-07 1.55E-05 2.01E-04 2.27E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.39E-01 -5.37E-01
-5.08E-01
ene: -5.00E-01 -4.84E-01 -4.75E-01 -4.66E-01
res: 6.47E-11 2.56E-11 2.39E-11 3.27E-09 3.66E-09 5.80E-09 2.01E-08
3.28E-07
res: 1.78E-07 3.46E-06 1.12E-04 6.42E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.39E-01 -5.37E-01
-5.08E-01
ene: -5.00E-01 -4.84E-01 -4.76E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 215
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0330E+00 -1.0233E+00 -1.0154E+00 -5.4896E-01 -5.4753E-01 -5.3921E-01
-5.3657E-01 -5.0849E-01 -5.0047E-01 -4.8421E-01 -4.7578E-01 -4.6561E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.44E-09 3.33E-09 3.34E-09 8.14E-07 1.37E-06 1.56E-09 1.16E-09
1.06E-10
res: 2.26E-09 6.26E-09 1.67E-06 3.24E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.50E-01 -5.43E-01 -5.38E-01
-5.34E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.65E-01
res: 5.96E-12 5.29E-11 5.26E-11 9.11E-10 5.69E-09 3.06E-10 3.86E-10
9.36E-11
res: 1.82E-09 2.62E-08 3.71E-07 1.26E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.50E-01 -5.43E-01 -5.38E-01
-5.34E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 216
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0320E+00 -1.0154E+00 -1.0154E+00 -5.5031E-01 -5.5031E-01 -5.4320E-01
-5.3800E-01 -5.3360E-01 -5.1287E-01 -4.8475E-01 -4.8474E-01 -4.6520E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 4.27E-09 2.05E-09 2.06E-09 1.03E-06 1.27E-06 1.26E-06 1.67E-08
2.85E-08
res: 2.76E-06 1.81E-04 1.73E-05 1.29E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.79E-01 -4.77E-01 -4.63E-01
res: 9.19E-12 1.09E-11 1.31E-11 3.14E-09 5.34E-09 2.03E-08 3.07E-09
3.65E-08
res: 1.83E-06 1.68E-04 2.85E-06 3.97E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.54E-01 -5.54E-01 -5.37E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.79E-01 -4.77E-01 -4.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 217
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0278E+00 -1.0222E+00 -1.0222E+00 -5.5413E-01 -5.5413E-01 -5.3673E-01
-5.0920E-01 -5.0920E-01 -5.0801E-01 -4.7939E-01 -4.7661E-01 -4.6330E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 4.25E-09 1.47E-09 2.44E-09 6.50E-07 1.79E-06 2.76E-07 1.99E-07
2.02E-08
res: 1.45E-08 1.02E-07 6.40E-05 2.38E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.45E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.74E-01 -4.62E-01
res: 7.53E-11 5.62E-12 3.05E-12 4.33E-09 7.14E-09 9.09E-09 2.24E-08
2.10E-08
res: 1.31E-08 3.60E-08 4.10E-05 1.89E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.45E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.74E-01 -4.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 218
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0259E+00 -1.0220E+00 -1.0153E+00 -5.5774E-01 -5.5477E-01 -5.4516E-01
-5.3979E-01 -5.1000E-01 -5.0546E-01 -4.9582E-01 -4.7394E-01 -4.6219E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.33E-09 2.33E-09 2.34E-09 4.84E-07 9.55E-07 2.87E-07 1.43E-09
3.67E-09
res: 2.52E-07 1.21E-04 8.51E-07 4.13E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.87E-01 -4.76E-01 -4.76E-01
res: 5.95E-12 1.57E-11 2.09E-11 1.08E-09 2.79E-09 1.00E-08 2.47E-10
2.24E-09
res: 1.56E-07 4.97E-05 4.12E-07 2.70E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.87E-01 -4.76E-01 -4.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 219
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0238E+00 -1.0152E+00 -1.0152E+00 -5.6092E-01 -5.6092E-01 -5.5703E-01
-5.4312E-01 -5.3800E-01 -5.0658E-01 -4.8690E-01 -4.7617E-01 -4.7591E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.21E-09 1.21E-09 1.22E-09 1.75E-07 1.76E-07 4.25E-07 1.50E-09
3.73E-09
res: 2.87E-10 1.76E-07 1.08E-06 1.31E-04
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.72E-01
res: 1.01E-12 2.73E-12 2.69E-12 1.10E-10 1.89E-09 3.22E-09 4.51E-10
3.00E-09
res: 4.97E-10 9.82E-09 4.30E-07 9.14E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.69E-01 -5.69E-01 -5.69E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 220
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0151E+00 -1.0151E+00 -1.0151E+00 -5.6931E-01 -5.6931E-01 -5.6931E-01
-5.4303E-01 -5.4303E-01 -5.3433E-01 -4.7279E-01 -4.7279E-01 -4.7190E-01
,Min el dens= 2.8220E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0749E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 3.9720239885782913E-004
ETOT 22 -49.665300677084 -8.891E-04 3.972E-04 1.040E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4375277E-01 hartree
findmin : lambda_predict 4.5332E-01 etotal_predict -4.9665303086E+01
scfcge: actual 22-7-2 4.9076E-01 -4.966530067708E+01 4.6252E-01
scfcge: predict 4.5332E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 22-8-0 0.0000E+00 -4.966530067708E+01 4.6252E-01
ITER STEP NUMBER 23
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 23
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.42E-09 2.21E-09 2.21E-09 1.46E-07 1.52E-07 1.57E-07 2.26E-06
5.99E-06
res: 1.71E-05 2.94E-10 4.65E-07 3.27E-07
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
res: 2.04E-11 2.73E-12 2.87E-12 1.74E-09 1.93E-09 1.91E-09 3.13E-07
1.14E-06
res: 1.96E-05 2.68E-10 1.86E-07 3.05E-07
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.68E-01 -4.68E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 221
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0390E+00 -1.0288E+00 -1.0288E+00 -5.5064E-01 -5.5064E-01 -5.5064E-01
-4.7433E-01 -4.7432E-01 -4.7422E-01 -4.6838E-01 -4.6838E-01 -4.6838E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 7.29E-09 2.04E-09 4.39E-09 1.04E-07 1.19E-07 1.31E-07 2.18E-07
9.90E-06
res: 2.08E-05 2.58E-06 4.57E-06 5.67E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.47E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
res: 2.24E-11 2.70E-12 1.35E-11 1.86E-09 3.65E-09 1.44E-08 2.58E-07
2.06E-06
res: 1.93E-05 1.83E-06 6.45E-06 1.23E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.47E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 222
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0368E+00 -1.0286E+00 -1.0231E+00 -5.4766E-01 -5.4766E-01 -5.4726E-01
-5.0502E-01 -4.7799E-01 -4.7772E-01 -4.7089E-01 -4.7059E-01 -4.7002E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 7.40E-09 1.60E-09 3.77E-09 1.68E-07 5.81E-08 2.58E-07 1.96E-07
1.39E-06
res: 1.93E-05 2.61E-08 7.00E-08 2.05E-04
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.80E-01 -4.72E-01 -4.69E-01
res: 1.33E-11 2.21E-12 1.09E-11 7.71E-10 2.71E-09 7.54E-09 3.92E-08
1.69E-07
res: 5.37E-06 1.70E-07 2.62E-07 7.87E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.44E-01 -5.44E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.80E-01 -4.72E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 223
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0360E+00 -1.0285E+00 -1.0153E+00 -5.4823E-01 -5.4426E-01 -5.4426E-01
-5.3058E-01 -4.8393E-01 -4.8387E-01 -4.8041E-01 -4.7179E-01 -4.6949E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 6.79E-09 5.00E-09 3.37E-09 1.79E-07 4.87E-08 6.04E-08 5.93E-08
1.46E-07
res: 7.34E-07 1.38E-05 6.55E-08 5.04E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.07E-01
ene: -4.87E-01 -4.78E-01 -4.77E-01 -4.64E-01
res: 1.68E-11 1.41E-11 7.05E-12 9.87E-09 3.93E-09 8.74E-09 1.94E-08
1.42E-07
res: 4.03E-07 4.67E-06 2.44E-07 2.09E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.07E-01
ene: -4.87E-01 -4.78E-01 -4.77E-01 -4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 224
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0338E+00 -1.0242E+00 -1.0223E+00 -5.5105E-01 -5.4404E-01 -5.4387E-01
-5.0789E-01 -5.0656E-01 -4.8729E-01 -4.7813E-01 -4.7695E-01 -4.6448E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 6.18E-09 5.00E-09 3.89E-09 1.89E-07 1.00E-07 2.62E-08 1.40E-07
1.50E-07
res: 6.25E-08 1.25E-05 1.31E-04 1.67E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.84E-01 -4.76E-01 -4.66E-01
res: 1.84E-11 1.36E-11 9.97E-12 2.04E-08 5.57E-09 1.17E-09 3.99E-09
2.61E-07
res: 6.63E-08 2.42E-06 7.16E-05 4.85E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 225
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0233E+00 -1.0154E+00 -5.4928E-01 -5.4806E-01 -5.3979E-01
-5.3663E-01 -5.0827E-01 -5.0062E-01 -4.8425E-01 -4.7652E-01 -4.6582E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.79E-09 3.90E-09 3.87E-09 3.64E-07 1.28E-07 6.80E-09 6.74E-09
5.14E-10
res: 3.49E-09 6.44E-09 4.86E-07 2.62E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.34E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.66E-01
res: 5.44E-12 6.24E-12 7.69E-12 5.59E-09 4.06E-09 7.87E-13 3.59E-11
7.38E-13
res: 1.45E-10 2.67E-09 2.19E-07 1.07E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.34E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 226
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0320E+00 -1.0154E+00 -1.0154E+00 -5.5084E-01 -5.5084E-01 -5.4303E-01
-5.3779E-01 -5.3424E-01 -5.1301E-01 -4.8488E-01 -4.8488E-01 -4.6602E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 6.99E-09 3.18E-09 3.18E-09 1.17E-07 1.90E-07 6.31E-09 3.58E-08
4.59E-08
res: 7.28E-07 2.46E-04 3.81E-06 2.68E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.37E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.80E-01 -4.77E-01 -4.65E-01
res: 2.34E-11 5.97E-12 6.13E-12 9.39E-09 8.23E-09 3.96E-09 3.61E-08
6.22E-08
res: 7.42E-07 2.43E-04 1.19E-06 7.46E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.37E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.81E-01 -4.77E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 227
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0278E+00 -1.0221E+00 -1.0221E+00 -5.5461E-01 -5.5461E-01 -5.3734E-01
-5.0899E-01 -5.0899E-01 -5.0789E-01 -4.8096E-01 -4.7684E-01 -4.6584E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 6.34E-09 2.96E-09 3.71E-09 6.43E-08 2.46E-07 4.28E-08 4.26E-08
2.89E-08
res: 3.91E-08 4.00E-08 4.41E-05 3.25E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.74E-01 -4.63E-01
res: 1.84E-11 4.90E-12 6.87E-12 5.96E-09 1.50E-08 2.92E-09 2.61E-09
7.15E-08
res: 1.04E-07 9.44E-09 2.82E-05 2.42E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.74E-01 -4.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 228
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0259E+00 -1.0220E+00 -1.0153E+00 -5.5820E-01 -5.5522E-01 -5.4568E-01
-5.3965E-01 -5.0978E-01 -5.0522E-01 -4.9604E-01 -4.7442E-01 -4.6396E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.97E-09 3.54E-09 3.58E-09 8.47E-08 9.07E-08 6.19E-08 7.21E-09
7.67E-09
res: 7.06E-08 5.16E-05 2.02E-07 2.40E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.87E-01 -4.76E-01 -4.76E-01
res: 1.34E-11 4.83E-12 5.82E-12 4.67E-09 8.39E-09 2.57E-10 6.27E-13
3.90E-11
res: 1.50E-07 2.24E-05 8.51E-08 1.62E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.61E-01 -5.61E-01 -5.57E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.87E-01 -4.76E-01 -4.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 229
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0238E+00 -1.0152E+00 -1.0152E+00 -5.6137E-01 -5.6137E-01 -5.5747E-01
-5.4294E-01 -5.3780E-01 -5.0634E-01 -4.8743E-01 -4.7645E-01 -4.7630E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 3.20E-09 3.19E-09 3.20E-09 6.31E-08 6.39E-08 6.26E-08 7.48E-09
8.02E-09
res: 3.03E-09 7.09E-08 4.29E-07 8.17E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.72E-01
res: 2.75E-12 1.99E-12 3.56E-12 3.14E-11 3.58E-11 2.80E-09 5.16E-13
4.33E-12
res: 3.59E-13 2.68E-09 1.87E-07 5.93E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 230
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0150E+00 -1.0150E+00 -1.0150E+00 -5.6972E-01 -5.6972E-01 -5.6972E-01
-5.4286E-01 -5.4286E-01 -5.3411E-01 -4.7316E-01 -4.7316E-01 -4.7261E-01
,Min el dens= 2.9048E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0747E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 7.4597249170830170E-004
ETOT 23 -49.666058820818 -7.581E-04 7.460E-04 5.828E-01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4374593E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 23-8-off 3.8455E-01 -4.966605882082E+01 2.2849E-01, end=2
ITER STEP NUMBER 24
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 24
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.46E-09 1.64E-09 1.65E-09 1.50E-08 1.67E-08 1.83E-08 2.45E-06
6.38E-06
res: 1.19E-05 1.75E-10 3.10E-07 1.66E-07
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 1.16E-11 1.67E-12 1.85E-12 1.61E-09 3.13E-09 4.37E-09 4.20E-07
8.83E-07
res: 9.85E-06 1.14E-10 9.24E-08 1.74E-07
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 231
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0391E+00 -1.0289E+00 -1.0289E+00 -5.5095E-01 -5.5095E-01 -5.5095E-01
-4.7432E-01 -4.7432E-01 -4.7425E-01 -4.6861E-01 -4.6861E-01 -4.6861E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 6.89E-09 1.61E-09 3.28E-09 1.20E-08 2.46E-08 3.91E-08 1.55E-07
8.65E-06
res: 1.55E-05 1.85E-06 4.33E-06 4.51E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
res: 1.76E-11 1.49E-12 1.01E-11 3.07E-09 3.51E-09 1.39E-08 2.77E-07
1.39E-06
res: 1.37E-05 1.36E-06 5.83E-06 9.19E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 232
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0287E+00 -1.0232E+00 -5.4798E-01 -5.4798E-01 -5.4755E-01
-5.0494E-01 -4.7804E-01 -4.7785E-01 -4.7111E-01 -4.7083E-01 -4.7026E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 6.33E-09 1.02E-09 2.83E-09 5.48E-08 9.42E-09 8.73E-08 6.08E-08
2.21E-06
res: 1.53E-05 1.20E-08 4.24E-08 1.60E-04
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.70E-01
res: 9.88E-12 1.12E-12 9.06E-12 3.85E-11 4.62E-09 3.48E-09 1.41E-09
1.71E-07
res: 3.24E-06 8.73E-08 2.40E-07 5.80E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 233
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0361E+00 -1.0286E+00 -1.0154E+00 -5.4834E-01 -5.4459E-01 -5.4459E-01
-5.3074E-01 -4.8400E-01 -4.8396E-01 -4.8063E-01 -4.7202E-01 -4.7024E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 6.15E-09 4.03E-09 2.22E-09 3.97E-08 7.70E-09 2.09E-08 3.56E-08
1.28E-07
res: 2.72E-07 5.39E-06 4.18E-08 4.01E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.06E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
res: 1.51E-11 1.07E-11 3.50E-12 9.34E-09 2.05E-09 1.03E-08 3.40E-08
1.91E-07
res: 2.56E-07 2.54E-06 2.13E-07 1.73E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.06E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 234
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0243E+00 -1.0224E+00 -5.5135E-01 -5.4437E-01 -5.4419E-01
-5.0779E-01 -5.0648E-01 -4.8751E-01 -4.7825E-01 -4.7719E-01 -4.6487E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 5.38E-09 3.71E-09 2.83E-09 7.50E-08 2.41E-08 4.16E-09 4.71E-08
6.22E-08
res: 1.96E-08 1.05E-05 8.34E-05 1.28E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
res: 9.05E-12 9.41E-12 7.25E-12 2.23E-08 8.16E-09 3.19E-09 1.73E-09
1.57E-07
res: 4.09E-08 1.62E-06 4.49E-05 3.77E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 235
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0330E+00 -1.0234E+00 -1.0154E+00 -5.4947E-01 -5.4838E-01 -5.4014E-01
-5.3666E-01 -5.0815E-01 -5.0086E-01 -4.8440E-01 -4.7712E-01 -4.6610E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.09E-09 2.71E-09 2.71E-09 3.80E-08 2.98E-08 5.92E-09 5.83E-09
2.44E-10
res: 1.16E-09 1.68E-09 1.85E-07 2.05E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.66E-01
res: 3.96E-12 4.48E-12 4.02E-12 8.55E-09 7.45E-09 3.47E-13 2.30E-11
4.41E-13
res: 6.89E-11 1.39E-09 1.57E-07 8.77E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 236
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0321E+00 -1.0155E+00 -1.0155E+00 -5.5115E-01 -5.5115E-01 -5.4295E-01
-5.3769E-01 -5.3461E-01 -5.1323E-01 -4.8512E-01 -4.8512E-01 -4.6671E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 6.18E-09 2.19E-09 2.19E-09 3.20E-08 3.05E-08 9.76E-09 2.95E-08
3.38E-08
res: 1.28E-07 3.50E-04 1.21E-06 4.03E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.82E-01 -4.77E-01 -4.68E-01
res: 1.97E-11 3.12E-12 3.57E-12 8.39E-09 1.27E-08 6.85E-09 4.49E-08
5.45E-08
res: 1.14E-07 3.42E-04 6.64E-07 9.83E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.83E-01 -4.77E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 237
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0279E+00 -1.0222E+00 -1.0222E+00 -5.5491E-01 -5.5491E-01 -5.3769E-01
-5.0888E-01 -5.0888E-01 -5.0787E-01 -4.8318E-01 -4.7711E-01 -4.6946E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 5.43E-09 2.11E-09 2.70E-09 9.17E-09 5.62E-08 6.79E-09 1.76E-08
2.48E-08
res: 4.99E-08 4.46E-09 2.91E-05 3.96E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.65E-01
res: 1.17E-11 2.40E-12 5.23E-12 5.92E-09 1.46E-08 3.33E-09 5.72E-11
5.08E-08
res: 1.22E-07 1.45E-09 1.92E-05 2.71E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 238
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0260E+00 -1.0221E+00 -1.0154E+00 -5.5850E-01 -5.5549E-01 -5.4600E-01
-5.3958E-01 -5.0967E-01 -5.0510E-01 -4.9630E-01 -4.7485E-01 -4.6611E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.13E-09 2.57E-09 2.57E-09 1.55E-08 1.48E-08 6.06E-09 6.41E-09
6.09E-09
res: 2.10E-08 2.18E-05 4.20E-08 1.38E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
res: 9.36E-12 3.20E-12 3.76E-12 9.88E-09 1.16E-08 3.66E-11 2.73E-13
2.31E-11
res: 2.01E-08 9.97E-06 4.38E-08 9.62E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 239
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0239E+00 -1.0153E+00 -1.0153E+00 -5.6166E-01 -5.6166E-01 -5.5776E-01
-5.4286E-01 -5.3770E-01 -5.0620E-01 -4.8783E-01 -4.7675E-01 -4.7666E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.39E-09 2.39E-09 2.39E-09 8.09E-09 8.07E-09 6.92E-09 6.81E-09
6.83E-09
res: 2.58E-09 8.43E-09 1.73E-07 4.88E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.73E-01
res: 1.85E-12 1.96E-12 2.59E-12 3.26E-11 4.53E-11 2.05E-09 2.75E-13
1.24E-12
res: 3.18E-13 7.88E-10 1.44E-07 3.74E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.73E-01 -4.73E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 240
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0151E+00 -1.0151E+00 -1.0151E+00 -5.6999E-01 -5.6999E-01 -5.6999E-01
-5.4278E-01 -5.4278E-01 -5.3399E-01 -4.7349E-01 -4.7349E-01 -4.7315E-01
,Min el dens= 2.9943E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0748E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 9.8302293354202239E-004
ETOT 24 -49.666816653009 -7.578E-04 9.830E-04 2.124E-01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4374339E-01 hartree
findmin : lambda_predict 7.9175E-01 etotal_predict -4.9666816928E+01
scfcge: actual 24-8-1 6.9327E-01 -4.966681665301E+01 8.7194E-02
scfcge: predict 7.9175E-01 not close enough => continue minim.
ITER STEP NUMBER 25
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 25
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 6.03E-10 1.66E-10 1.62E-10 5.54E-09 5.53E-09 5.61E-09 9.43E-07
3.18E-06
res: 7.07E-06 2.95E-11 1.75E-07 8.40E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 1.33E-12 2.15E-13 3.66E-13 8.56E-10 8.06E-10 1.23E-09 3.57E-07
4.09E-07
res: 5.07E-06 8.33E-11 4.87E-08 8.71E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 241
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0391E+00 -1.0289E+00 -1.0289E+00 -5.5106E-01 -5.5106E-01 -5.5106E-01
-4.7431E-01 -4.7431E-01 -4.7427E-01 -4.6866E-01 -4.6866E-01 -4.6866E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.74E-10 1.58E-10 2.99E-10 3.77E-09 1.15E-08 1.26E-08 5.62E-08
4.00E-06
res: 1.08E-05 1.23E-06 3.98E-06 3.69E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
res: 1.86E-12 3.35E-13 1.02E-12 1.03E-09 1.50E-09 5.46E-09 1.16E-07
6.49E-07
res: 9.62E-06 9.24E-07 5.19E-06 6.95E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 242
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0287E+00 -1.0232E+00 -5.4809E-01 -5.4809E-01 -5.4766E-01
-5.0491E-01 -4.7805E-01 -4.7791E-01 -4.7116E-01 -4.7090E-01 -4.7032E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.48E-10 9.95E-11 2.64E-10 8.35E-09 4.30E-09 4.23E-08 8.63E-09
5.19E-07
res: 8.20E-06 2.46E-09 2.19E-08 1.12E-04
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.70E-01
res: 1.21E-12 2.18E-13 8.00E-13 1.99E-11 2.23E-09 2.03E-09 4.57E-10
8.54E-08
res: 1.59E-06 2.17E-08 1.37E-07 3.91E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 243
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0361E+00 -1.0286E+00 -1.0154E+00 -5.4837E-01 -5.4471E-01 -5.4471E-01
-5.3079E-01 -4.8400E-01 -4.8398E-01 -4.8068E-01 -4.7206E-01 -4.7066E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 5.20E-10 3.59E-10 2.25E-10 1.66E-08 2.09E-09 6.46E-09 7.42E-09
4.86E-08
res: 1.17E-07 3.21E-06 2.73E-08 3.37E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.06E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
res: 1.55E-12 1.08E-12 5.31E-13 3.73E-09 5.70E-10 4.08E-09 1.07E-08
8.86E-08
res: 1.39E-07 1.71E-06 1.52E-07 1.50E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.06E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 244
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0243E+00 -1.0224E+00 -5.5146E-01 -5.4449E-01 -5.4431E-01
-5.0775E-01 -5.0644E-01 -4.8756E-01 -4.7827E-01 -4.7724E-01 -4.6505E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 4.65E-10 3.46E-10 2.66E-10 1.56E-08 1.04E-08 1.13E-09 7.62E-09
1.30E-08
res: 3.86E-09 5.07E-06 5.21E-05 1.00E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.48E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
res: 1.45E-12 1.04E-12 6.41E-13 5.62E-09 3.09E-09 2.95E-10 1.34E-09
3.72E-08
res: 8.47E-09 7.44E-07 2.78E-05 3.01E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.48E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.84E-01 -4.77E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 245
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0330E+00 -1.0234E+00 -1.0154E+00 -5.4955E-01 -5.4849E-01 -5.4026E-01
-5.3667E-01 -5.0810E-01 -5.0091E-01 -4.8443E-01 -4.7740E-01 -4.6618E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 3.48E-10 2.56E-10 2.57E-10 2.94E-08 2.29E-08 5.01E-10 5.05E-10
2.87E-11
res: 1.55E-10 2.87E-10 8.44E-08 1.70E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.67E-01
res: 3.90E-13 4.52E-13 4.87E-13 2.72E-09 3.69E-09 1.09E-13 3.49E-12
1.18E-13
res: 4.09E-11 5.56E-10 8.82E-08 7.28E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 246
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0321E+00 -1.0155E+00 -1.0155E+00 -5.5126E-01 -5.5126E-01 -5.4291E-01
-5.3764E-01 -5.3475E-01 -5.1328E-01 -4.8517E-01 -4.8517E-01 -4.6727E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 5.28E-10 2.15E-10 2.22E-10 1.25E-08 1.51E-08 5.02E-09 5.65E-09
6.21E-09
res: 1.49E-08 4.50E-04 5.58E-07 3.93E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.84E-01 -4.77E-01 -4.71E-01
res: 2.00E-12 4.03E-13 5.01E-13 3.40E-09 4.77E-09 4.54E-09 1.05E-08
1.17E-08
res: 1.21E-08 4.07E-04 3.84E-07 8.57E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.86E-01 -4.77E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 247
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0279E+00 -1.0222E+00 -1.0222E+00 -5.5501E-01 -5.5501E-01 -5.3782E-01
-5.0884E-01 -5.0884E-01 -5.0785E-01 -4.8562E-01 -4.7718E-01 -4.7270E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 4.75E-10 2.05E-10 2.54E-10 2.76E-09 1.92E-08 2.41E-09 2.04E-09
3.97E-09
res: 1.94E-08 1.41E-09 1.93E-05 4.25E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.67E-01
res: 1.50E-12 3.65E-13 4.84E-13 1.19E-09 6.16E-09 1.01E-09 4.27E-12
8.55E-09
res: 4.58E-08 3.29E-10 1.29E-05 2.66E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 248
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0260E+00 -1.0221E+00 -1.0154E+00 -5.5860E-01 -5.5559E-01 -5.4612E-01
-5.3955E-01 -5.0961E-01 -5.0504E-01 -4.9636E-01 -4.7501E-01 -4.6813E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 3.61E-10 2.39E-10 2.39E-10 5.06E-09 5.06E-09 2.15E-09 5.45E-10
5.32E-10
res: 1.51E-09 9.34E-06 1.30E-08 7.97E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
res: 9.49E-13 3.34E-13 3.06E-13 2.68E-09 3.42E-09 2.40E-11 8.33E-14
3.83E-12
res: 2.14E-09 4.39E-06 1.87E-08 5.67E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 249
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0239E+00 -1.0153E+00 -1.0153E+00 -5.6176E-01 -5.6176E-01 -5.5786E-01
-5.4282E-01 -5.3765E-01 -5.0614E-01 -4.8795E-01 -4.7683E-01 -4.7678E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.21E-10 2.20E-10 2.20E-10 2.36E-09 2.36E-09 2.29E-09 5.79E-10
5.82E-10
res: 2.25E-10 2.38E-09 9.00E-08 2.91E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.73E-01
res: 1.77E-13 1.57E-13 1.71E-13 4.04E-12 5.63E-12 2.58E-10 9.10E-14
7.15E-13
res: 4.53E-14 6.81E-10 8.88E-08 2.30E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 250
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0151E+00 -1.0151E+00 -1.0151E+00 -5.7009E-01 -5.7009E-01 -5.7009E-01
-5.4274E-01 -5.4274E-01 -5.3393E-01 -4.7358E-01 -4.7358E-01 -4.7338E-01
,Min el dens= 3.0683E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 8.5681175130853532E-004
ETOT 25 -49.667568262249 -7.516E-04 8.568E-04 1.145E-01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4375246E-01 hartree
findmin : lambda_predict 6.7329E-01 etotal_predict -4.9667571169E+01
scfcge: actual 25-8-2 7.9175E-01 -4.966756826225E+01 5.9682E-02
scfcge: predict 6.7329E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 25-9-0 0.0000E+00 -4.966681665301E+01 8.7194E-02
ITER STEP NUMBER 26
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 26
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.86E-10 2.91E-10 2.91E-10 1.05E-08 8.06E-09 9.53E-09 2.67E-07
1.07E-06
res: 3.83E-06 5.67E-10 8.44E-08 3.91E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.75E-01
-4.75E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 3.01E-12 8.88E-13 9.75E-13 6.71E-10 8.77E-10 7.84E-10 1.25E-07
9.02E-08
res: 2.66E-06 1.66E-11 3.78E-08 1.59E-07
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.75E-01
-4.75E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 251
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0394E+00 -1.0291E+00 -1.0291E+00 -5.5115E-01 -5.5115E-01 -5.5115E-01
-4.7452E-01 -4.7452E-01 -4.7449E-01 -4.6892E-01 -4.6892E-01 -4.6892E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 8.49E-10 3.55E-10 6.80E-10 6.38E-09 6.30E-09 5.47E-09 1.22E-08
1.59E-06
res: 7.43E-06 7.91E-07 3.58E-06 2.76E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
res: 7.86E-12 7.80E-13 5.36E-12 1.78E-09 1.62E-09 1.28E-09 1.15E-08
2.06E-07
res: 6.75E-06 5.64E-07 4.62E-06 6.19E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 252
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0371E+00 -1.0290E+00 -1.0234E+00 -5.4817E-01 -5.4817E-01 -5.4774E-01
-5.0510E-01 -4.7828E-01 -4.7817E-01 -4.7140E-01 -4.7116E-01 -4.7058E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.18E-09 3.54E-10 5.87E-10 5.26E-09 3.75E-09 1.55E-08 5.47E-09
2.18E-07
res: 3.83E-06 9.22E-10 1.19E-08 7.56E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
res: 3.05E-12 3.21E-13 2.54E-12 2.57E-12 7.63E-11 2.56E-09 3.21E-11
5.40E-08
res: 7.15E-07 1.07E-08 1.16E-07 2.47E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 253
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0363E+00 -1.0288E+00 -1.0157E+00 -5.4850E-01 -5.4479E-01 -5.4479E-01
-5.3091E-01 -4.8423E-01 -4.8422E-01 -4.8092E-01 -4.7231E-01 -4.7114E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 9.15E-10 6.92E-10 6.48E-10 5.71E-09 6.09E-09 3.48E-09 1.40E-09
2.48E-08
res: 5.62E-08 2.26E-06 1.91E-08 3.06E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.44E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
res: 4.61E-12 4.74E-12 1.97E-12 6.46E-10 1.40E-09 2.63E-10 3.17E-11
1.85E-08
res: 8.46E-08 1.30E-06 1.34E-07 1.39E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.44E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 254
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0342E+00 -1.0245E+00 -1.0226E+00 -5.5154E-01 -5.4457E-01 -5.4438E-01
-5.0794E-01 -5.0664E-01 -4.8779E-01 -4.7850E-01 -4.7749E-01 -4.6541E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 8.48E-10 6.69E-10 6.47E-10 6.22E-09 3.83E-09 2.61E-09 4.76E-09
2.34E-09
res: 2.11E-09 2.18E-06 3.25E-05 7.96E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.66E-01
res: 6.17E-12 2.99E-12 2.49E-12 1.31E-09 2.09E-09 1.19E-10 2.29E-09
1.62E-09
res: 4.49E-10 2.78E-07 1.70E-05 2.40E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 255
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0333E+00 -1.0236E+00 -1.0157E+00 -5.4965E-01 -5.4857E-01 -5.4033E-01
-5.3682E-01 -5.0830E-01 -5.0113E-01 -4.8467E-01 -4.7776E-01 -4.6645E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.60E-10 6.50E-10 6.50E-10 7.69E-09 4.35E-09 1.52E-10 2.63E-10
3.79E-12
res: 1.12E-09 1.86E-09 4.94E-08 1.42E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
res: 3.55E-12 2.44E-12 2.89E-12 1.54E-09 9.30E-10 4.39E-14 3.85E-12
9.52E-14
res: 1.27E-11 5.09E-11 3.85E-08 5.95E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 256
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0323E+00 -1.0157E+00 -1.0157E+00 -5.5133E-01 -5.5133E-01 -5.4309E-01
-5.3783E-01 -5.3481E-01 -5.1350E-01 -4.8541E-01 -4.8541E-01 -4.6800E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 9.56E-10 5.28E-10 5.28E-10 5.39E-09 6.07E-09 1.06E-09 9.33E-10
9.89E-10
res: 2.46E-09 4.22E-04 4.48E-07 2.50E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.87E-01 -4.77E-01 -4.74E-01
res: 2.85E-12 1.76E-12 2.32E-12 1.90E-09 2.72E-09 1.06E-10 1.29E-10
6.55E-10
res: 4.79E-09 3.48E-04 2.42E-07 5.38E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.88E-01 -4.77E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 257
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0281E+00 -1.0225E+00 -1.0225E+00 -5.5510E-01 -5.5510E-01 -5.3788E-01
-5.0904E-01 -5.0904E-01 -5.0806E-01 -4.8792E-01 -4.7740E-01 -4.7506E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 8.64E-10 4.07E-10 5.77E-10 5.98E-09 4.55E-09 4.36E-09 1.20E-09
9.37E-10
res: 5.22E-09 3.99E-09 1.28E-05 3.96E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.69E-01
res: 3.95E-12 2.10E-12 2.12E-12 6.79E-10 1.39E-09 2.36E-09 4.49E-10
1.90E-09
res: 4.78E-09 3.26E-10 8.47E-06 2.27E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 258
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0263E+00 -1.0223E+00 -1.0156E+00 -5.5869E-01 -5.5568E-01 -5.4619E-01
-5.3973E-01 -5.0982E-01 -5.0525E-01 -4.9657E-01 -4.7527E-01 -4.7013E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.53E-10 4.65E-10 4.65E-10 6.11E-09 6.09E-09 5.96E-09 1.53E-10
2.69E-10
res: 6.69E-10 4.24E-06 1.31E-08 4.69E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
res: 2.70E-12 5.05E-13 8.73E-13 2.15E-09 3.22E-09 1.37E-11 3.55E-14
3.69E-12
res: 1.14E-10 1.82E-06 1.65E-08 3.17E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 259
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0242E+00 -1.0156E+00 -1.0156E+00 -5.6184E-01 -5.6184E-01 -5.5795E-01
-5.4301E-01 -5.3785E-01 -5.0635E-01 -4.8815E-01 -4.7704E-01 -4.7701E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.64E-10 2.64E-10 2.64E-10 6.33E-09 6.33E-09 6.60E-09 1.53E-10
1.54E-10
res: 9.01E-11 6.88E-09 6.18E-08 1.77E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 6.72E-13 7.70E-13 5.46E-13 1.37E-12 1.51E-12 1.80E-10 4.21E-14
1.23E-13
res: 1.68E-14 6.55E-11 3.92E-08 1.34E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 260
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0154E+00 -1.0154E+00 -1.0154E+00 -5.7018E-01 -5.7018E-01 -5.7018E-01
-5.4292E-01 -5.4292E-01 -5.3413E-01 -4.7377E-01 -4.7377E-01 -4.7365E-01
,Min el dens= 3.0949E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0771E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 5.3777942628873581E-004
ETOT 26 -49.668178566609 -6.103E-04 5.378E-04 1.077E-01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4374904E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 26-9-off 4.1668E-01 -4.966817856661E+01 5.4020E-02, end=2
ITER STEP NUMBER 27
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 27
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.84E-09 6.02E-10 6.00E-10 1.96E-09 1.95E-09 1.96E-09 9.42E-09
9.85E-08
res: 1.41E-06 1.17E-10 2.26E-08 2.68E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 3.33E-12 8.44E-13 9.61E-13 3.63E-10 5.19E-10 6.85E-10 2.84E-08
1.44E-08
res: 1.24E-06 3.70E-11 1.58E-08 4.66E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 261
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0392E+00 -1.0289E+00 -1.0289E+00 -5.5093E-01 -5.5093E-01 -5.5093E-01
-4.7441E-01 -4.7441E-01 -4.7440E-01 -4.6869E-01 -4.6869E-01 -4.6869E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.76E-09 5.65E-10 9.30E-10 1.58E-09 1.47E-09 3.38E-09 3.16E-09
1.15E-07
res: 5.02E-06 4.27E-07 3.28E-06 2.05E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
res: 4.96E-12 8.86E-13 3.71E-12 6.03E-10 1.02E-09 9.48E-10 1.01E-09
5.13E-08
res: 4.90E-06 3.37E-07 4.18E-06 4.89E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 262
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0288E+00 -1.0233E+00 -5.4795E-01 -5.4795E-01 -5.4753E-01
-5.0503E-01 -4.7814E-01 -4.7806E-01 -4.7119E-01 -4.7096E-01 -4.7036E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.66E-09 5.10E-10 9.16E-10 8.47E-09 8.14E-10 3.79E-09 8.59E-09
3.27E-08
res: 8.53E-07 7.07E-10 7.77E-09 4.75E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
res: 3.82E-12 4.06E-13 3.12E-12 3.20E-12 1.64E-10 7.78E-10 1.24E-11
7.77E-08
res: 2.36E-07 1.61E-09 2.04E-08 1.58E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 263
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0362E+00 -1.0287E+00 -1.0155E+00 -5.4837E-01 -5.4456E-01 -5.4456E-01
-5.3075E-01 -4.8408E-01 -4.8408E-01 -4.8070E-01 -4.7209E-01 -4.7106E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.63E-09 1.01E-09 7.03E-10 2.81E-09 1.15E-09 2.23E-09 6.52E-09
3.82E-09
res: 5.77E-08 2.36E-06 1.30E-08 2.92E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
res: 4.48E-12 3.83E-12 1.28E-12 1.30E-09 5.83E-10 1.21E-09 3.64E-09
9.81E-10
res: 2.84E-08 1.06E-06 5.43E-08 1.37E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.44E-01 -5.44E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 264
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0340E+00 -1.0244E+00 -1.0225E+00 -5.5133E-01 -5.4434E-01 -5.4416E-01
-5.0788E-01 -5.0658E-01 -4.8757E-01 -4.7835E-01 -4.7726E-01 -4.6529E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.53E-09 8.85E-10 8.53E-10 8.50E-09 1.32E-09 5.83E-10 7.73E-09
4.73E-09
res: 6.64E-10 3.03E-07 2.01E-05 6.18E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.84E-01 -4.78E-01 -4.66E-01
res: 3.10E-12 2.85E-12 2.12E-12 1.96E-09 1.14E-09 7.88E-11 2.12E-10
4.94E-09
res: 4.49E-10 8.29E-08 1.06E-05 1.97E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.49E-01 -5.48E-01 -5.40E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.84E-01 -4.78E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 265
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0331E+00 -1.0235E+00 -1.0155E+00 -5.4947E-01 -5.4835E-01 -5.4010E-01
-5.3672E-01 -5.0825E-01 -5.0091E-01 -4.8450E-01 -4.7761E-01 -4.6624E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.42E-09 7.73E-10 7.81E-10 3.45E-09 2.60E-09 1.22E-09 1.11E-09
8.15E-11
res: 4.74E-10 2.53E-10 2.66E-08 1.23E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
res: 1.43E-12 1.47E-12 1.79E-12 6.05E-10 1.88E-09 5.88E-14 3.20E-12
1.24E-13
res: 6.91E-12 4.05E-11 1.90E-08 4.85E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.51E-01 -5.51E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 266
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0322E+00 -1.0155E+00 -1.0155E+00 -5.5112E-01 -5.5112E-01 -5.4303E-01
-5.3778E-01 -5.3456E-01 -5.1329E-01 -4.8518E-01 -4.8518E-01 -4.6836E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.65E-09 6.43E-10 6.43E-10 1.79E-09 2.03E-09 9.97E-10 4.53E-09
4.65E-09
res: 1.60E-08 2.91E-04 3.74E-07 1.23E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.89E-01 -4.77E-01 -4.76E-01
res: 4.77E-12 1.26E-12 1.50E-12 1.28E-09 1.44E-09 1.83E-10 2.99E-09
3.37E-09
res: 2.76E-08 2.27E-04 1.18E-07 2.81E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.89E-01 -4.77E-01 -4.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 267
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0279E+00 -1.0223E+00 -1.0223E+00 -5.5489E-01 -5.5489E-01 -5.3764E-01
-5.0898E-01 -5.0898E-01 -5.0796E-01 -4.8912E-01 -4.7717E-01 -4.7601E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.52E-09 5.74E-10 8.03E-10 8.08E-10 2.55E-09 8.84E-10 2.91E-09
3.44E-09
res: 1.55E-09 8.61E-10 8.50E-06 3.28E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.71E-01
res: 3.14E-12 1.67E-12 1.63E-12 1.11E-10 8.17E-10 7.45E-10 3.39E-12
3.62E-09
res: 3.68E-11 7.81E-10 5.79E-06 1.75E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.58E-01 -5.55E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.96E-01 -4.75E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 268
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0261E+00 -1.0222E+00 -1.0155E+00 -5.5848E-01 -5.5547E-01 -5.4597E-01
-5.3967E-01 -5.0976E-01 -5.0520E-01 -4.9635E-01 -4.7505E-01 -4.7131E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.31E-09 7.12E-10 7.08E-10 9.45E-10 9.30E-10 8.08E-10 1.31E-09
1.15E-09
res: 1.33E-09 1.82E-06 1.19E-08 2.68E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
res: 2.47E-12 9.06E-13 1.75E-12 1.09E-09 1.12E-09 1.03E-11 5.81E-14
3.83E-12
res: 3.70E-11 7.90E-07 6.98E-09 1.88E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 269
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0240E+00 -1.0154E+00 -1.0154E+00 -5.6164E-01 -5.6164E-01 -5.5775E-01
-5.4295E-01 -5.3779E-01 -5.0630E-01 -4.8791E-01 -4.7679E-01 -4.7677E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 6.20E-10 6.20E-10 6.19E-10 1.70E-09 1.70E-09 7.04E-10 1.38E-09
1.38E-09
res: 3.33E-10 7.20E-10 3.04E-08 1.07E-05
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.73E-01
res: 1.27E-12 1.54E-12 9.18E-13 1.25E-11 9.14E-12 3.41E-11 6.65E-14
8.35E-14
res: 1.07E-13 1.26E-10 3.81E-08 8.01E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 270
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0152E+00 -1.0152E+00 -1.0152E+00 -5.6998E-01 -5.6998E-01 -5.6998E-01
-5.4286E-01 -5.4286E-01 -5.3408E-01 -4.7351E-01 -4.7351E-01 -4.7344E-01
,Min el dens= 3.0974E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0781E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.8125818112302743E-004
ETOT 27 -49.668572077397 -3.935E-04 2.813E-04 2.218E-01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4377305E-01 hartree
findmin : lambda_predict -2.5887E-02 etotal_predict -4.9668591729E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 27-9-1 1.5565E-01 -4.966857207740E+01 1.1621E-01
scfcge: predict -2.5887E-02 restart the algorithm
scfcge:
scfcge: start 27-10-0 0.0000E+00 -4.966857207740E+01 1.1621E-01
ITER STEP NUMBER 28
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 28
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.69E-09 5.97E-10 5.99E-10 3.44E-08 3.52E-08 3.52E-08 5.28E-07
1.52E-06
res: 1.74E-06 9.35E-11 1.01E-08 1.48E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 4.35E-12 6.73E-13 7.05E-13 7.75E-10 1.11E-09 1.37E-09 2.37E-08
2.60E-08
res: 8.39E-07 5.90E-12 1.04E-08 2.59E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 271
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0393E+00 -1.0290E+00 -1.0290E+00 -5.5130E-01 -5.5130E-01 -5.5130E-01
-4.7447E-01 -4.7447E-01 -4.7446E-01 -4.6887E-01 -4.6887E-01 -4.6887E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.64E-09 5.49E-10 1.20E-09 2.58E-08 3.23E-08 4.51E-08 9.48E-08
9.51E-07
res: 4.12E-06 4.20E-07 2.97E-06 1.48E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
res: 5.15E-12 6.19E-13 6.07E-12 2.60E-09 3.70E-09 2.15E-09 2.48E-09
6.15E-08
res: 3.62E-06 2.48E-07 3.84E-06 4.00E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 272
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0370E+00 -1.0289E+00 -1.0234E+00 -5.4833E-01 -5.4833E-01 -5.4789E-01
-5.0502E-01 -4.7822E-01 -4.7816E-01 -4.7137E-01 -4.7116E-01 -4.7055E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.58E-09 4.66E-10 1.14E-09 6.23E-08 1.35E-08 9.42E-08 6.23E-08
1.29E-07
res: 1.52E-06 3.86E-10 5.21E-09 3.38E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
res: 3.29E-12 5.36E-13 4.80E-12 1.10E-12 7.93E-10 7.00E-09 4.46E-12
3.68E-08
res: 1.66E-07 3.26E-11 2.12E-08 1.04E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 273
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0363E+00 -1.0288E+00 -1.0156E+00 -5.4853E-01 -5.4496E-01 -5.4496E-01
-5.3096E-01 -4.8417E-01 -4.8416E-01 -4.8088E-01 -4.7227E-01 -4.7140E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.55E-09 1.28E-09 1.11E-09 6.52E-08 1.84E-08 2.18E-08 3.64E-08
4.46E-08
res: 2.19E-08 1.13E-06 9.53E-09 2.83E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.66E-01
res: 5.49E-12 6.38E-12 2.10E-12 1.23E-09 3.07E-09 3.20E-09 1.41E-09
2.80E-09
res: 1.98E-08 7.45E-07 4.36E-08 1.40E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 274
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0341E+00 -1.0245E+00 -1.0226E+00 -5.5170E-01 -5.4474E-01 -5.4455E-01
-5.0785E-01 -5.0656E-01 -4.8775E-01 -4.7847E-01 -4.7744E-01 -4.6559E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.44E-09 1.21E-09 1.10E-09 7.07E-08 2.72E-08 8.98E-09 5.21E-08
3.67E-08
res: 4.17E-09 1.05E-06 1.28E-05 5.40E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.66E-01
res: 3.95E-12 4.97E-12 3.60E-12 2.04E-09 3.38E-09 1.64E-10 1.85E-09
1.59E-09
res: 9.06E-10 7.55E-08 6.61E-06 1.62E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 275
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0332E+00 -1.0235E+00 -1.0156E+00 -5.4974E-01 -5.4873E-01 -5.4051E-01
-5.3679E-01 -5.0820E-01 -5.0108E-01 -4.8461E-01 -4.7787E-01 -4.6646E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.31E-09 1.04E-09 1.04E-09 5.83E-08 5.41E-08 5.61E-11 1.26E-10
1.26E-10
res: 9.40E-10 1.29E-09 1.28E-08 8.63E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.68E-01
res: 1.75E-12 2.14E-12 1.95E-12 1.28E-09 1.45E-09 5.75E-13 1.49E-12
1.39E-13
res: 6.61E-12 1.88E-11 9.76E-09 3.63E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 276
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0323E+00 -1.0156E+00 -1.0156E+00 -5.5150E-01 -5.5150E-01 -5.4297E-01
-5.3772E-01 -5.3501E-01 -5.1344E-01 -4.8535E-01 -4.8535E-01 -4.6863E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.81E-09 1.10E-09 1.10E-09 4.61E-08 5.44E-08 4.14E-09 2.66E-08
2.39E-08
res: 1.28E-08 1.62E-04 9.56E-08 5.44E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.90E-01 -4.77E-01 -4.77E-01
res: 6.72E-12 2.15E-12 2.20E-12 3.84E-09 3.84E-09 1.10E-09 9.97E-10
1.01E-09
res: 1.09E-09 1.24E-04 5.20E-08 1.37E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.90E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 277
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0280E+00 -1.0224E+00 -1.0224E+00 -5.5524E-01 -5.5524E-01 -5.3808E-01
-5.0893E-01 -5.0893E-01 -5.0798E-01 -4.8998E-01 -4.7739E-01 -4.7682E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.68E-09 1.09E-09 1.06E-09 2.09E-08 3.28E-08 2.09E-08 1.13E-08
1.49E-08
res: 9.30E-09 1.32E-08 6.15E-06 2.50E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.72E-01
res: 5.36E-12 1.65E-12 2.47E-12 1.63E-09 3.80E-09 2.34E-09 2.73E-10
1.04E-09
res: 2.34E-09 2.36E-09 4.13E-06 1.24E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 278
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0262E+00 -1.0223E+00 -1.0156E+00 -5.5883E-01 -5.5581E-01 -5.4636E-01
-5.3963E-01 -5.0970E-01 -5.0515E-01 -4.9655E-01 -4.7535E-01 -4.7258E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.47E-09 1.03E-09 1.03E-09 3.21E-08 2.94E-08 2.15E-08 5.51E-11
1.24E-10
res: 2.61E-10 8.80E-07 1.96E-08 1.72E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
res: 5.25E-12 1.28E-12 1.45E-12 3.78E-09 4.24E-09 1.45E-11 6.19E-13
1.72E-12
res: 4.58E-11 3.23E-07 3.44E-10 1.08E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 279
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0241E+00 -1.0155E+00 -1.0155E+00 -5.6198E-01 -5.6198E-01 -5.5808E-01
-5.4288E-01 -5.3773E-01 -5.0624E-01 -4.8819E-01 -4.7704E-01 -4.7703E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.02E-09 1.02E-09 1.02E-09 2.21E-08 2.21E-08 2.22E-08 5.57E-11
5.57E-11
res: 1.01E-10 2.21E-08 4.68E-08 6.71E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.15E-12 8.63E-13 1.24E-12 3.92E-12 4.58E-12 1.37E-10 6.59E-13
6.95E-13
res: 2.27E-13 2.27E-11 1.11E-08 4.83E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 280
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0153E+00 -1.0153E+00 -1.0153E+00 -5.7030E-01 -5.7030E-01 -5.7030E-01
-5.4280E-01 -5.4280E-01 -5.3403E-01 -4.7380E-01 -4.7380E-01 -4.7376E-01
,Min el dens= 3.0889E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0777E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.3738567113951157E-004
ETOT 28 -49.668810200259 -2.381E-04 1.374E-04 1.014E-01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4376059E-01 hartree
findmin : lambda_predict 3.9066E-01 etotal_predict -4.9668810700E+01
scfcge: actual 28-10-1 2.9168E-01 -4.966881020026E+01 5.5323E-02
scfcge: predict 3.9066E-01 not close enough => continue minim.
ITER STEP NUMBER 29
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 29
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.00E-10 7.49E-11 7.35E-11 6.12E-09 6.95E-09 7.09E-09 3.14E-07
4.44E-07
res: 1.18E-06 1.00E-11 7.50E-09 6.68E-09
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 5.34E-13 1.20E-13 1.49E-13 4.84E-10 4.45E-10 5.53E-10 7.99E-09
8.95E-09
res: 4.90E-07 7.49E-12 4.74E-09 1.95E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.74E-01
-4.74E-01
ene: -4.74E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 281
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0393E+00 -1.0290E+00 -1.0290E+00 -5.5140E-01 -5.5140E-01 -5.5140E-01
-4.7447E-01 -4.7447E-01 -4.7447E-01 -4.6891E-01 -4.6891E-01 -4.6891E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.94E-10 6.86E-11 1.42E-10 6.62E-09 9.77E-09 1.20E-08 3.23E-08
4.88E-07
res: 3.00E-06 2.99E-07 2.75E-06 1.15E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
res: 6.80E-13 1.65E-13 8.13E-13 1.41E-09 1.69E-09 1.31E-09 1.31E-09
2.37E-08
res: 2.67E-06 1.70E-07 3.51E-06 3.19E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.48E-01 -5.48E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.71E-01 -4.71E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 282
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0370E+00 -1.0289E+00 -1.0234E+00 -5.4844E-01 -5.4844E-01 -5.4800E-01
-5.0500E-01 -4.7823E-01 -4.7819E-01 -4.7141E-01 -4.7122E-01 -4.7059E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.85E-10 5.32E-11 1.35E-10 7.21E-09 1.87E-09 4.51E-08 7.22E-09
1.66E-07
res: 7.78E-07 4.81E-11 2.97E-09 2.25E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.71E-01
res: 5.62E-13 7.96E-14 5.67E-13 2.87E-13 4.35E-10 3.93E-09 3.31E-12
3.05E-08
res: 8.15E-08 1.16E-10 1.43E-08 6.81E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.72E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 283
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0363E+00 -1.0288E+00 -1.0156E+00 -5.4857E-01 -5.4507E-01 -5.4507E-01
-5.3101E-01 -4.8417E-01 -4.8417E-01 -4.8091E-01 -4.7231E-01 -4.7153E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.83E-10 1.50E-10 1.30E-10 1.29E-08 4.21E-09 6.92E-09 1.58E-08
1.07E-08
res: 5.58E-09 8.35E-07 5.94E-09 2.98E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.66E-01
res: 7.45E-13 9.20E-13 5.19E-13 5.67E-10 1.76E-09 2.49E-09 3.59E-10
1.82E-09
res: 1.02E-08 5.88E-07 3.12E-08 1.52E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.78E-01 -4.77E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 284
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0341E+00 -1.0245E+00 -1.0226E+00 -5.5180E-01 -5.4485E-01 -5.4466E-01
-5.0782E-01 -5.0653E-01 -4.8779E-01 -4.7849E-01 -4.7748E-01 -4.6576E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.69E-10 1.45E-10 1.29E-10 1.59E-08 1.32E-08 1.09E-09 7.59E-09
2.87E-08
res: 7.00E-10 5.26E-07 8.15E-06 4.42E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.67E-01
res: 7.71E-13 9.99E-13 4.63E-13 9.98E-10 2.41E-09 1.59E-10 9.04E-10
6.42E-10
res: 6.16E-10 3.63E-08 4.17E-06 1.40E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 285
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0332E+00 -1.0236E+00 -1.0156E+00 -5.4981E-01 -5.4885E-01 -5.4064E-01
-5.3680E-01 -5.0816E-01 -5.0112E-01 -4.8464E-01 -4.7795E-01 -4.6652E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.52E-10 1.21E-10 1.22E-10 1.99E-08 1.96E-08 6.62E-12 1.46E-11
1.45E-11
res: 1.10E-10 1.51E-10 4.59E-09 6.48E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.69E-01
res: 2.92E-13 4.46E-13 4.53E-13 6.98E-10 6.40E-10 9.18E-14 3.15E-13
2.79E-14
res: 1.38E-12 1.92E-11 6.05E-09 2.74E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.13E-01 -4.85E-01 -4.85E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 286
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0323E+00 -1.0157E+00 -1.0157E+00 -5.5162E-01 -5.5162E-01 -5.4292E-01
-5.3768E-01 -5.3515E-01 -5.1348E-01 -4.8539E-01 -4.8539E-01 -4.6883E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.12E-10 1.28E-10 1.28E-10 1.25E-08 1.37E-08 7.79E-10 1.35E-08
1.42E-08
res: 5.61E-09 8.32E-05 3.08E-08 2.41E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.90E-01 -4.77E-01 -4.77E-01
res: 8.16E-13 3.93E-13 4.12E-13 1.82E-09 2.03E-09 3.85E-10 3.44E-10
3.58E-10
res: 1.49E-09 6.33E-05 2.49E-08 6.68E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.90E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 287
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0281E+00 -1.0224E+00 -1.0224E+00 -5.5535E-01 -5.5535E-01 -5.3820E-01
-5.0889E-01 -5.0889E-01 -5.0796E-01 -4.9038E-01 -4.7744E-01 -4.7716E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.98E-10 1.27E-10 1.25E-10 2.74E-09 5.85E-09 6.55E-09 1.29E-09
1.43E-08
res: 2.84E-09 2.31E-09 4.41E-06 1.76E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.73E-01
res: 6.75E-13 2.88E-13 3.16E-13 5.07E-10 1.85E-09 1.71E-09 7.50E-11
3.13E-10
res: 1.36E-09 1.24E-09 3.06E-06 8.31E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.46E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.75E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 288
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0262E+00 -1.0223E+00 -1.0156E+00 -5.5892E-01 -5.5591E-01 -5.4647E-01
-5.3960E-01 -5.0966E-01 -5.0511E-01 -4.9660E-01 -4.7544E-01 -4.7336E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.72E-10 1.20E-10 1.20E-10 7.85E-09 7.61E-09 2.48E-09 6.50E-12
1.43E-11
res: 2.72E-11 3.77E-07 2.68E-09 1.02E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
res: 6.31E-13 2.16E-13 2.13E-13 2.14E-09 2.02E-09 4.02E-12 1.06E-13
3.74E-13
res: 5.12E-11 1.32E-07 2.13E-10 6.30E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 289
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0241E+00 -1.0155E+00 -1.0155E+00 -5.6208E-01 -5.6208E-01 -5.5817E-01
-5.4284E-01 -5.3769E-01 -5.0620E-01 -4.8826E-01 -4.7710E-01 -4.7710E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.18E-10 1.19E-10 1.18E-10 2.55E-09 2.55E-09 2.64E-09 6.57E-12
6.56E-12
res: 1.17E-11 2.52E-09 2.06E-08 4.08E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.44E-13 1.48E-13 1.33E-13 6.80E-13 6.58E-13 8.73E-11 1.20E-13
1.27E-13
res: 2.88E-14 3.53E-11 5.48E-09 2.90E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 290
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0153E+00 -1.0153E+00 -1.0153E+00 -5.7039E-01 -5.7039E-01 -5.7039E-01
-5.4275E-01 -5.4275E-01 -5.3399E-01 -4.7388E-01 -4.7388E-01 -4.7385E-01
,Min el dens= 3.0775E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0773E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 8.3144515278753397E-005
ETOT 29 -49.668936683038 -1.265E-04 8.314E-05 1.113E-01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4375807E-01 hartree
findmin : lambda_predict 3.6310E-01 etotal_predict -4.9668936797E+01
scfcge: actual 29-10-2 3.9066E-01 -4.966893668304E+01 4.9794E-02
scfcge: predict 3.6310E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 29-11-0 0.0000E+00 -4.966893668304E+01 4.9794E-02
ITER STEP NUMBER 30
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 30
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.11E-09 4.30E-10 4.30E-10 1.24E-08 1.26E-08 1.42E-08 1.33E-07
2.09E-07
res: 8.82E-07 7.36E-11 4.21E-09 3.82E-09
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 4.66E-12 1.18E-12 1.34E-12 5.14E-10 5.52E-10 5.72E-10 7.05E-09
7.68E-09
res: 2.91E-07 2.20E-12 8.25E-09 3.46E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.51E-01 -5.51E-01 -5.51E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 291
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0395E+00 -1.0293E+00 -1.0293E+00 -5.5148E-01 -5.5148E-01 -5.5148E-01
-4.7462E-01 -4.7462E-01 -4.7461E-01 -4.6917E-01 -4.6917E-01 -4.6917E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.26E-09 4.87E-10 9.00E-10 8.11E-09 8.42E-09 8.06E-09 4.53E-09
2.75E-07
res: 2.22E-06 2.37E-07 2.54E-06 9.38E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.72E-01 -4.71E-01 -4.71E-01
res: 7.02E-12 9.58E-13 5.76E-12 2.01E-09 1.98E-09 1.45E-09 2.85E-09
2.01E-08
res: 1.95E-06 1.25E-07 3.22E-06 3.08E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.78E-01
ene: -4.78E-01 -4.72E-01 -4.71E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 292
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0373E+00 -1.0291E+00 -1.0236E+00 -5.4851E-01 -5.4851E-01 -5.4807E-01
-5.0511E-01 -4.7841E-01 -4.7838E-01 -4.7164E-01 -4.7146E-01 -4.7085E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.48E-09 4.90E-10 8.05E-10 1.23E-09 4.17E-09 1.27E-08 1.30E-09
1.85E-07
res: 5.58E-07 2.79E-10 2.17E-09 1.48E-05
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.73E-01 -4.72E-01
res: 2.82E-12 6.67E-13 4.07E-12 1.03E-12 6.86E-11 1.50E-09 1.02E-12
4.81E-08
res: 8.14E-08 6.58E-12 2.65E-08 4.42E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.84E-01
ene: -4.84E-01 -4.81E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 293
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0365E+00 -1.0290E+00 -1.0159E+00 -5.4864E-01 -5.4514E-01 -5.4514E-01
-5.3109E-01 -4.8437E-01 -4.8437E-01 -4.8116E-01 -4.7256E-01 -4.7180E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.27E-09 9.31E-10 8.80E-10 1.19E-08 6.12E-09 3.49E-09 1.36E-09
1.92E-08
res: 5.49E-09 6.36E-07 5.37E-09 3.31E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.66E-01
res: 5.10E-12 5.44E-12 1.73E-12 8.72E-10 2.19E-09 3.32E-11 1.44E-09
6.92E-09
res: 3.65E-09 5.00E-07 2.40E-08 1.72E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 294
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0343E+00 -1.0247E+00 -1.0228E+00 -5.5187E-01 -5.4492E-01 -5.4473E-01
-5.0792E-01 -5.0666E-01 -4.8801E-01 -4.7866E-01 -4.7773E-01 -4.6614E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.21E-09 9.21E-10 8.30E-10 3.28E-09 4.57E-09 2.74E-09 2.13E-09
5.16E-09
res: 1.97E-09 2.96E-07 5.22E-06 3.78E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.67E-01
res: 5.95E-12 3.51E-12 3.18E-12 2.49E-09 2.11E-09 1.51E-11 1.62E-09
3.09E-09
res: 1.47E-10 6.02E-08 2.67E-06 1.24E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.01E-01 -4.85E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 295
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0334E+00 -1.0238E+00 -1.0159E+00 -5.4988E-01 -5.4892E-01 -5.4070E-01
-5.3689E-01 -5.0828E-01 -5.0134E-01 -4.8485E-01 -4.7821E-01 -4.6678E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.14E-10 8.42E-10 8.42E-10 1.06E-08 1.25E-08 3.45E-10 3.14E-10
5.06E-12
res: 1.14E-09 1.56E-09 4.23E-09 4.78E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
res: 4.35E-12 2.35E-12 2.22E-12 2.73E-10 2.87E-10 1.19E-14 2.01E-12
7.50E-15
res: 6.52E-12 1.01E-11 5.98E-09 2.06E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 296
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0325E+00 -1.0159E+00 -1.0159E+00 -5.5168E-01 -5.5168E-01 -5.4303E-01
-5.3779E-01 -5.3520E-01 -5.1370E-01 -4.8563E-01 -4.8563E-01 -4.6914E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.36E-09 7.80E-10 7.81E-10 7.24E-09 7.08E-09 6.48E-10 2.10E-09
2.10E-09
res: 4.95E-09 4.08E-05 3.03E-08 1.12E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.77E-01
res: 5.06E-12 2.46E-12 2.56E-12 2.64E-09 2.71E-09 6.73E-12 2.01E-09
2.04E-09
res: 6.92E-09 3.09E-05 3.05E-08 3.25E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 297
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0283E+00 -1.0227E+00 -1.0227E+00 -5.5542E-01 -5.5542E-01 -5.3825E-01
-5.0900E-01 -5.0900E-01 -5.0812E-01 -4.9076E-01 -4.7767E-01 -4.7753E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.27E-09 6.71E-10 7.83E-10 6.27E-09 5.07E-09 4.32E-09 8.39E-10
2.84E-09
res: 1.79E-09 4.43E-09 3.23E-06 1.15E-04
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.74E-01
res: 4.11E-12 2.85E-12 2.38E-12 2.28E-10 2.26E-10 1.97E-09 7.53E-11
2.66E-09
res: 1.79E-09 2.00E-10 2.26E-06 5.33E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 298
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0264E+00 -1.0225E+00 -1.0158E+00 -5.5901E-01 -5.5599E-01 -5.4654E-01
-5.3970E-01 -5.0978E-01 -5.0523E-01 -4.9681E-01 -4.7565E-01 -4.7404E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 8.94E-10 7.21E-10 7.21E-10 6.65E-09 6.61E-09 6.39E-09 3.57E-10
3.27E-10
res: 4.93E-10 1.69E-07 6.81E-09 6.03E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
res: 3.80E-12 7.89E-13 7.71E-13 2.37E-09 2.42E-09 7.16E-12 1.27E-14
2.12E-12
res: 2.86E-12 6.37E-08 5.80E-10 3.59E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.88E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 299
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0243E+00 -1.0157E+00 -1.0157E+00 -5.6216E-01 -5.6216E-01 -5.5826E-01
-5.4294E-01 -5.3780E-01 -5.0631E-01 -4.8844E-01 -4.7731E-01 -4.7731E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 5.83E-10 5.83E-10 5.83E-10 6.85E-09 6.85E-09 6.84E-09 3.69E-10
3.69E-10
res: 1.42E-10 7.11E-09 1.07E-08 2.58E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 6.76E-13 6.67E-13 8.48E-13 1.02E-12 1.01E-12 1.46E-11 1.37E-14
1.48E-14
res: 1.63E-14 7.18E-12 9.10E-09 1.64E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.70E-01 -5.70E-01 -5.70E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 300
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0156E+00 -1.0156E+00 -1.0156E+00 -5.7048E-01 -5.7048E-01 -5.7048E-01
-5.4286E-01 -5.4286E-01 -5.3410E-01 -4.7407E-01 -4.7407E-01 -4.7405E-01
,Min el dens= 3.0621E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0769E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 5.3343033649211734E-005
ETOT 30 -49.669007673389 -7.099E-05 5.334E-05 6.780E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4374597E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 30-11-off 2.9953E-01 -4.966900767339E+01 2.8081E-02, end=2
ITER STEP NUMBER 31
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 31
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.92E-09 7.59E-10 7.58E-10 8.78E-08 8.95E-08 9.30E-08 6.78E-08
8.86E-08
res: 7.20E-07 1.37E-10 7.95E-10 1.63E-09
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 8.69E-12 2.39E-12 1.49E-12 2.16E-10 3.87E-10 4.19E-10 1.95E-08
1.79E-08
res: 1.91E-07 1.30E-12 1.01E-08 1.69E-08
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 301
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0398E+00 -1.0296E+00 -1.0296E+00 -5.5155E-01 -5.5155E-01 -5.5155E-01
-4.7481E-01 -4.7481E-01 -4.7481E-01 -4.6953E-01 -4.6953E-01 -4.6953E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.29E-09 8.67E-10 1.60E-09 6.74E-08 7.58E-08 9.87E-08 3.91E-09
1.47E-07
res: 1.63E-06 1.87E-07 2.38E-06 6.67E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.80E-11 2.08E-12 1.06E-11 2.83E-09 2.89E-09 3.53E-09 1.61E-09
2.89E-08
res: 1.44E-06 1.15E-07 2.96E-06 3.26E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 302
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0376E+00 -1.0294E+00 -1.0239E+00 -5.4858E-01 -5.4858E-01 -5.4812E-01
-5.0526E-01 -4.7866E-01 -4.7863E-01 -4.7195E-01 -4.7179E-01 -4.7121E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.80E-09 8.71E-10 1.42E-09 5.87E-09 1.13E-08 1.33E-07 5.98E-09
2.38E-07
res: 3.94E-07 5.05E-10 1.49E-09 9.65E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
res: 5.39E-12 1.34E-12 7.22E-12 1.33E-12 7.55E-10 1.85E-09 1.57E-12
6.04E-08
res: 7.87E-08 3.74E-12 3.80E-08 2.94E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 303
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0368E+00 -1.0293E+00 -1.0162E+00 -5.4873E-01 -5.4519E-01 -5.4519E-01
-5.3117E-01 -4.8465E-01 -4.8465E-01 -4.8150E-01 -4.7291E-01 -4.7213E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.33E-09 1.66E-09 1.61E-09 9.65E-08 4.90E-08 1.28E-08 2.48E-09
2.72E-08
res: 9.21E-09 5.12E-07 3.61E-09 3.76E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
res: 9.76E-12 9.94E-12 5.70E-12 1.74E-09 4.08E-09 2.68E-09 1.40E-10
2.31E-08
res: 1.86E-09 4.55E-07 2.44E-08 1.99E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 304
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0346E+00 -1.0250E+00 -1.0231E+00 -5.5193E-01 -5.4497E-01 -5.4477E-01
-5.0808E-01 -5.0683E-01 -4.8831E-01 -4.7890E-01 -4.7807E-01 -4.6664E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.24E-09 1.71E-09 1.51E-09 3.98E-08 4.33E-08 7.51E-09 1.48E-08
6.47E-09
res: 5.08E-09 2.44E-07 3.32E-06 3.02E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.38E-11 7.23E-12 5.98E-12 5.42E-09 4.13E-09 2.10E-10 5.96E-09
8.67E-09
res: 4.99E-09 1.20E-07 1.77E-06 1.17E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 305
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0337E+00 -1.0241E+00 -1.0162E+00 -5.4995E-01 -5.4897E-01 -5.4074E-01
-5.3701E-01 -5.0845E-01 -5.0165E-01 -4.8515E-01 -4.7853E-01 -4.6712E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.58E-09 1.58E-09 1.58E-09 9.10E-08 8.81E-08 5.75E-10 5.43E-10
5.87E-12
res: 2.17E-09 2.87E-09 4.04E-09 3.49E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
res: 8.04E-12 8.08E-12 8.34E-12 1.19E-10 1.80E-10 1.91E-14 3.69E-12
3.93E-15
res: 9.90E-12 1.19E-11 3.88E-10 1.53E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 306
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0328E+00 -1.0162E+00 -1.0162E+00 -5.5173E-01 -5.5173E-01 -5.4318E-01
-5.3795E-01 -5.3521E-01 -5.1400E-01 -4.8596E-01 -4.8596E-01 -4.6945E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.50E-09 1.40E-09 1.40E-09 5.67E-08 6.01E-08 1.69E-09 2.70E-09
2.73E-09
res: 6.61E-09 1.97E-05 4.78E-08 5.35E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 8.95E-12 3.55E-12 5.25E-12 4.99E-09 5.82E-09 2.55E-11 1.83E-09
1.92E-09
res: 4.89E-09 1.48E-05 7.95E-08 1.58E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 307
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0286E+00 -1.0230E+00 -1.0230E+00 -5.5549E-01 -5.5549E-01 -5.3827E-01
-5.0917E-01 -5.0917E-01 -5.0834E-01 -4.9112E-01 -4.7797E-01 -4.7790E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.34E-09 1.17E-09 1.42E-09 1.74E-08 1.60E-08 2.50E-08 2.11E-09
4.99E-09
res: 1.85E-09 1.25E-08 2.37E-06 7.32E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.74E-01
res: 7.62E-12 6.67E-12 4.39E-12 1.64E-09 2.46E-09 5.49E-09 2.84E-10
7.73E-09
res: 7.78E-10 1.28E-08 1.70E-06 3.35E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 308
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0267E+00 -1.0228E+00 -1.0161E+00 -5.5909E-01 -5.5605E-01 -5.4660E-01
-5.3985E-01 -5.0994E-01 -5.0540E-01 -4.9709E-01 -4.7592E-01 -4.7461E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.54E-09 1.30E-09 1.30E-09 2.94E-08 2.96E-08 1.76E-08 5.94E-10
5.69E-10
res: 8.80E-10 6.63E-08 2.22E-08 3.37E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 6.90E-12 2.56E-12 3.68E-12 5.62E-09 5.70E-09 1.14E-11 2.01E-14
3.78E-12
res: 5.11E-12 6.56E-08 5.40E-09 2.37E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 309
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0246E+00 -1.0160E+00 -1.0160E+00 -5.6224E-01 -5.6224E-01 -5.5835E-01
-5.4309E-01 -5.3796E-01 -5.0648E-01 -4.8868E-01 -4.7758E-01 -4.7758E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 9.88E-10 9.88E-10 9.88E-10 1.88E-08 1.88E-08 1.88E-08 6.12E-10
6.12E-10
res: 2.50E-10 1.96E-08 2.19E-08 1.68E-06
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 2.13E-12 1.74E-12 3.21E-12 1.64E-12 1.46E-12 9.97E-11 2.15E-14
2.23E-14
res: 2.54E-14 6.79E-12 3.12E-08 9.25E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 310
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0159E+00 -1.0159E+00 -1.0159E+00 -5.7057E-01 -5.7057E-01 -5.7057E-01
-5.4301E-01 -5.4301E-01 -5.3426E-01 -4.7430E-01 -4.7430E-01 -4.7429E-01
,Min el dens= 3.0469E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0765E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 3.3542150045153845E-005
ETOT 31 -49.669047214592 -3.954E-05 3.354E-05 2.631E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4372867E-01 hartree
findmin : lambda_predict 6.3927E-01 etotal_predict -4.9669047316E+01
scfcge: actual 31-11-1 7.3820E-01 -4.966904721459E+01 1.1927E-02
scfcge: predict 6.3927E-01 not close enough => continue minim.
ITER STEP NUMBER 32
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 32
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.03E-10 4.20E-11 4.30E-11 1.25E-09 9.61E-10 9.04E-10 1.21E-08
1.61E-08
res: 2.29E-07 8.16E-12 3.09E-10 6.46E-10
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 3.57E-13 1.35E-13 1.79E-13 1.40E-11 1.42E-11 2.84E-11 3.57E-09
3.69E-09
res: 7.66E-08 2.07E-12 1.86E-10 2.93E-09
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 311
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0397E+00 -1.0295E+00 -1.0295E+00 -5.5151E-01 -5.5151E-01 -5.5151E-01
-4.7475E-01 -4.7475E-01 -4.7475E-01 -4.6942E-01 -4.6942E-01 -4.6942E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.27E-10 4.72E-11 9.11E-11 3.22E-10 3.21E-10 1.41E-10 1.93E-10
2.72E-08
res: 1.10E-06 8.50E-08 2.21E-06 5.23E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 4.10E-13 1.15E-13 5.11E-13 1.54E-12 8.06E-11 8.71E-11 2.49E-10
5.35E-09
res: 1.04E-06 6.21E-08 2.69E-06 2.60E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 312
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0375E+00 -1.0293E+00 -1.0238E+00 -5.4854E-01 -5.4854E-01 -5.4809E-01
-5.0521E-01 -4.7858E-01 -4.7856E-01 -4.7186E-01 -4.7171E-01 -4.7111E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.48E-10 4.83E-11 7.58E-11 2.21E-10 5.01E-10 4.46E-09 2.27E-10
4.97E-08
res: 4.70E-08 3.41E-11 5.91E-10 6.11E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
res: 3.46E-13 1.51E-13 3.84E-13 9.01E-14 8.24E-12 2.95E-10 1.45E-13
9.84E-09
res: 1.95E-08 1.58E-11 1.32E-09 1.89E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 313
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0367E+00 -1.0292E+00 -1.0161E+00 -5.4869E-01 -5.4516E-01 -5.4516E-01
-5.3113E-01 -4.8456E-01 -4.8456E-01 -4.8140E-01 -4.7281E-01 -4.7206E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.26E-10 9.63E-11 8.87E-11 1.33E-09 6.04E-10 8.63E-10 1.19E-10
5.00E-09
res: 9.12E-10 4.12E-07 2.62E-09 4.30E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
res: 4.26E-13 4.47E-13 3.23E-13 1.62E-10 2.84E-10 3.92E-10 3.12E-11
4.12E-09
res: 2.84E-09 3.64E-07 7.34E-09 2.31E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 314
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0346E+00 -1.0249E+00 -1.0230E+00 -5.5189E-01 -5.4494E-01 -5.4474E-01
-5.0803E-01 -5.0677E-01 -4.8822E-01 -4.7883E-01 -4.7797E-01 -4.6671E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.19E-10 9.97E-11 8.06E-11 6.78E-10 5.25E-10 3.64E-10 8.49E-10
4.97E-10
res: 3.93E-10 7.06E-08 2.14E-06 2.58E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.78E-01 -4.67E-01
res: 4.75E-13 4.78E-13 2.96E-13 1.67E-10 2.41E-10 4.61E-12 2.24E-10
5.11E-10
res: 2.37E-11 3.31E-08 1.14E-06 9.93E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 315
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0337E+00 -1.0240E+00 -1.0161E+00 -5.4991E-01 -5.4893E-01 -5.4071E-01
-5.3697E-01 -5.0839E-01 -5.0156E-01 -4.8506E-01 -4.7844E-01 -4.6703E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 8.57E-11 8.88E-11 8.69E-11 3.11E-09 2.93E-09 3.25E-11 2.94E-11
3.83E-13
res: 1.16E-10 1.55E-10 3.27E-10 2.68E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
res: 4.12E-13 1.75E-13 2.07E-13 7.05E-12 7.75E-12 1.49E-15 1.95E-13
2.39E-15
res: 5.62E-13 2.87E-12 8.20E-10 1.16E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 316
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0327E+00 -1.0161E+00 -1.0161E+00 -5.5170E-01 -5.5170E-01 -5.4312E-01
-5.3789E-01 -5.3518E-01 -5.1391E-01 -4.8587E-01 -4.8587E-01 -4.6949E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.34E-10 7.82E-11 7.63E-11 3.94E-10 5.26E-10 8.51E-11 9.71E-11
9.67E-11
res: 6.42E-10 9.58E-06 1.69E-08 2.59E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 4.63E-13 2.22E-13 3.04E-13 1.13E-10 1.88E-10 4.32E-12 2.07E-12
4.98E-13
res: 6.46E-10 7.18E-06 2.91E-08 7.66E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.55E-01 -5.55E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 317
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0285E+00 -1.0229E+00 -1.0229E+00 -5.5545E-01 -5.5545E-01 -5.3824E-01
-5.0911E-01 -5.0911E-01 -5.0827E-01 -4.9109E-01 -4.7788E-01 -4.7784E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.25E-10 6.46E-11 7.56E-11 7.48E-10 6.98E-10 7.80E-10 1.15E-10
2.96E-10
res: 1.90E-10 4.21E-10 1.77E-06 4.64E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 3.77E-13 2.88E-13 2.27E-13 3.05E-12 2.50E-10 4.14E-10 4.50E-12
3.00E-10
res: 1.76E-10 1.02E-10 1.28E-06 2.10E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 318
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0266E+00 -1.0227E+00 -1.0160E+00 -5.5905E-01 -5.5601E-01 -5.4656E-01
-5.3980E-01 -5.0989E-01 -5.0534E-01 -4.9701E-01 -4.7584E-01 -4.7471E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 8.37E-11 7.15E-11 7.09E-11 8.32E-10 8.56E-10 8.11E-10 3.36E-11
3.08E-11
res: 4.67E-11 2.33E-08 3.17E-09 1.81E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.77E-01 -4.77E-01
res: 3.56E-13 1.85E-13 1.89E-13 2.68E-10 3.01E-10 6.85E-13 1.65E-15
2.04E-13
res: 2.80E-13 1.75E-08 3.14E-09 1.29E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.77E-01 -4.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 319
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0245E+00 -1.0159E+00 -1.0159E+00 -5.6220E-01 -5.6220E-01 -5.5831E-01
-5.4304E-01 -5.3790E-01 -5.0643E-01 -4.8860E-01 -4.7749E-01 -4.7749E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 5.53E-11 5.52E-11 5.48E-11 8.70E-10 8.69E-10 9.22E-10 3.46E-11
3.46E-11
res: 1.38E-11 9.12E-10 1.74E-09 9.80E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.62E-13 1.77E-13 1.85E-13 4.47E-13 1.25E-13 4.40E-12 1.91E-15
2.22E-15
res: 1.67E-15 5.89E-12 1.43E-09 5.65E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 320
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0158E+00 -1.0158E+00 -1.0158E+00 -5.7052E-01 -5.7052E-01 -5.7052E-01
-5.4295E-01 -5.4295E-01 -5.3420E-01 -4.7423E-01 -4.7423E-01 -4.7422E-01
,Min el dens= 3.0420E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0763E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.3098377302116397E-005
ETOT 32 -49.669069740903 -2.253E-05 2.310E-05 3.313E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4373239E-01 hartree
findmin : lambda_predict 5.9453E-01 etotal_predict -4.9669069767E+01
scfcge: actual 32-11-2 6.3927E-01 -4.966906974090E+01 1.3953E-02
scfcge: predict 5.9453E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 32-12-0 0.0000E+00 -4.966906974090E+01 1.3953E-02
ITER STEP NUMBER 33
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 33
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.04E-11 9.35E-12 9.42E-12 3.46E-09 3.73E-09 3.97E-09 4.86E-08
1.69E-08
res: 1.46E-07 5.13E-12 1.09E-10 1.11E-10
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 7.94E-14 2.34E-14 2.72E-14 2.59E-11 2.70E-11 4.00E-11 6.95E-10
1.48E-09
res: 3.66E-08 1.89E-13 7.02E-11 8.63E-10
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 321
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0398E+00 -1.0295E+00 -1.0295E+00 -5.5158E-01 -5.5158E-01 -5.5158E-01
-4.7478E-01 -4.7478E-01 -4.7478E-01 -4.6945E-01 -4.6945E-01 -4.6945E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.14E-11 9.30E-12 1.87E-11 2.21E-09 2.43E-09 2.59E-09 7.08E-10
2.09E-08
res: 8.33E-07 6.20E-08 2.02E-06 4.44E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.44E-13 2.75E-14 1.21E-13 2.47E-11 3.60E-11 1.88E-10 4.93E-10
1.63E-09
res: 7.66E-07 4.05E-08 2.49E-06 2.28E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 322
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0375E+00 -1.0294E+00 -1.0238E+00 -5.4861E-01 -5.4861E-01 -5.4816E-01
-5.0524E-01 -4.7861E-01 -4.7859E-01 -4.7189E-01 -4.7175E-01 -4.7113E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.16E-11 8.70E-12 1.34E-11 1.01E-09 6.45E-10 8.64E-09 1.02E-09
1.74E-08
res: 2.67E-08 1.29E-11 2.09E-10 3.97E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
res: 1.15E-13 1.90E-14 6.06E-14 2.55E-13 1.51E-11 8.98E-11 4.86E-13
3.41E-09
res: 7.84E-09 7.70E-12 1.55E-09 1.23E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 323
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0367E+00 -1.0292E+00 -1.0161E+00 -5.4874E-01 -5.4524E-01 -5.4524E-01
-5.3119E-01 -4.8458E-01 -4.8458E-01 -4.8142E-01 -4.7283E-01 -4.7212E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.23E-11 2.08E-11 1.48E-11 5.67E-09 9.25E-10 6.05E-10 3.84E-10
2.09E-09
res: 5.86E-10 3.48E-07 1.21E-09 4.97E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
res: 1.37E-13 1.14E-13 7.31E-14 1.37E-10 8.83E-11 9.74E-11 3.02E-10
1.04E-09
res: 6.01E-10 3.03E-07 5.51E-09 2.67E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 324
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0346E+00 -1.0249E+00 -1.0230E+00 -5.5197E-01 -5.4501E-01 -5.4482E-01
-5.0805E-01 -5.0680E-01 -4.8825E-01 -4.7886E-01 -4.7799E-01 -4.6694E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.27E-11 1.92E-11 1.25E-11 1.36E-09 1.25E-09 4.40E-10 7.67E-10
3.47E-10
res: 1.69E-10 4.36E-08 1.41E-06 2.28E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.78E-01 -4.67E-01
res: 1.44E-13 1.19E-13 4.91E-14 1.87E-10 1.55E-10 2.42E-13 1.32E-10
1.47E-10
res: 3.38E-11 1.29E-08 7.45E-07 8.79E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 325
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0337E+00 -1.0240E+00 -1.0161E+00 -5.4997E-01 -5.4901E-01 -5.4079E-01
-5.3700E-01 -5.0841E-01 -5.0158E-01 -4.8509E-01 -4.7848E-01 -4.6707E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.17E-11 1.19E-11 1.19E-11 7.19E-09 6.91E-09 1.34E-11 1.88E-11
8.64E-12
res: 1.91E-11 2.07E-11 2.80E-11 2.00E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 8.74E-14 7.61E-14 7.72E-14 3.29E-11 4.84E-11 3.69E-16 1.00E-13
9.88E-15
res: 3.72E-13 1.76E-12 9.35E-11 8.69E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 326
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0327E+00 -1.0161E+00 -1.0161E+00 -5.5177E-01 -5.5177E-01 -5.4315E-01
-5.3791E-01 -5.3527E-01 -5.1393E-01 -4.8589E-01 -4.8589E-01 -4.6958E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.04E-11 1.44E-11 1.44E-11 2.81E-09 2.30E-09 1.62E-10 1.40E-10
1.40E-10
res: 5.46E-11 4.62E-06 5.53E-09 1.26E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 9.19E-14 5.25E-14 5.22E-14 8.92E-11 8.95E-11 2.14E-13 1.84E-10
1.82E-10
res: 5.00E-11 3.46E-06 1.09E-08 3.72E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 327
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0285E+00 -1.0229E+00 -1.0229E+00 -5.5552E-01 -5.5552E-01 -5.3833E-01
-5.0913E-01 -5.0913E-01 -5.0829E-01 -4.9113E-01 -4.7791E-01 -4.7790E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.17E-11 1.40E-11 1.20E-11 1.01E-09 8.90E-10 8.90E-10 1.80E-10
5.10E-11
res: 1.05E-10 6.34E-10 1.32E-06 2.91E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.02E-13 5.25E-14 3.52E-14 2.12E-11 2.18E-11 1.36E-10 5.10E-13
1.06E-10
res: 3.85E-11 1.23E-10 9.39E-07 1.31E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 328
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0267E+00 -1.0227E+00 -1.0160E+00 -5.5911E-01 -5.5608E-01 -5.4664E-01
-5.3982E-01 -5.0991E-01 -5.0536E-01 -4.9704E-01 -4.7590E-01 -4.7487E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.21E-11 1.15E-11 1.15E-11 1.12E-09 1.25E-09 9.99E-10 1.37E-11
1.92E-11
res: 1.82E-11 1.09E-08 1.22E-09 1.10E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.23E-13 1.90E-14 1.47E-14 1.17E-10 1.51E-10 3.98E-13 3.63E-16
1.02E-13
res: 1.52E-13 6.48E-09 1.12E-09 7.62E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 329
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0246E+00 -1.0160E+00 -1.0160E+00 -5.6226E-01 -5.6226E-01 -5.5837E-01
-5.4306E-01 -5.3792E-01 -5.0644E-01 -4.8865E-01 -4.7754E-01 -4.7754E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.10E-11 1.10E-11 1.11E-11 1.06E-09 1.06E-09 1.06E-09 1.40E-11
1.40E-11
res: 8.98E-12 1.05E-09 1.10E-09 5.86E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.65E-14 8.16E-15 1.07E-14 4.41E-13 5.40E-13 7.94E-13 3.43E-16
4.31E-16
res: 1.13E-15 2.47E-12 1.43E-10 3.46E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 330
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0158E+00 -1.0158E+00 -1.0158E+00 -5.7058E-01 -5.7058E-01 -5.7058E-01
-5.4298E-01 -5.4298E-01 -5.3423E-01 -4.7428E-01 -4.7428E-01 -4.7428E-01
,Min el dens= 3.0381E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.6714109121618167E-005
ETOT 33 -49.669083697570 -1.396E-05 2.671E-05 2.850E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4372889E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 33-12-off 3.1906E-01 -4.966908369757E+01 9.5742E-03, end=2
ITER STEP NUMBER 34
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 34
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.00E-10 8.86E-11 8.86E-11 1.27E-09 1.21E-09 1.12E-09 1.93E-08
2.86E-08
res: 1.38E-07 1.96E-11 3.35E-11 4.13E-11
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 9.81E-13 2.29E-13 2.16E-13 1.32E-10 1.66E-10 1.49E-10 1.56E-09
2.37E-09
res: 1.93E-08 4.02E-13 8.66E-11 5.71E-10
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 331
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0296E+00 -1.0296E+00 -5.5163E-01 -5.5163E-01 -5.5163E-01
-4.7485E-01 -4.7485E-01 -4.7485E-01 -4.6957E-01 -4.6957E-01 -4.6957E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.29E-10 9.14E-11 1.61E-10 8.83E-10 8.89E-10 4.60E-10 5.53E-10
2.30E-08
res: 6.32E-07 5.16E-08 1.86E-06 3.90E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.33E-12 2.00E-13 9.39E-13 2.25E-10 2.58E-10 3.27E-10 2.48E-10
3.48E-09
res: 5.69E-07 3.09E-08 2.28E-06 2.17E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 332
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0376E+00 -1.0295E+00 -1.0239E+00 -5.4866E-01 -5.4866E-01 -5.4821E-01
-5.0529E-01 -4.7869E-01 -4.7868E-01 -4.7200E-01 -4.7187E-01 -4.7125E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.68E-10 8.84E-11 1.55E-10 1.00E-10 4.49E-10 1.75E-09 1.03E-10
2.42E-08
res: 3.85E-08 7.12E-11 2.39E-10 2.59E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 6.72E-13 1.20E-13 7.36E-13 3.59E-13 5.20E-12 1.64E-10 5.16E-13
7.23E-09
res: 1.05E-08 6.80E-13 8.71E-09 8.02E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 333
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0368E+00 -1.0293E+00 -1.0162E+00 -5.4878E-01 -5.4529E-01 -5.4529E-01
-5.3124E-01 -4.8468E-01 -4.8468E-01 -4.8153E-01 -4.7295E-01 -4.7223E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.20E-10 1.60E-10 1.50E-10 6.97E-10 5.75E-10 4.19E-10 1.49E-10
3.31E-09
res: 4.99E-10 2.95E-07 1.04E-09 5.71E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
res: 8.66E-13 8.22E-13 4.41E-13 2.35E-10 3.48E-10 5.10E-11 1.32E-10
1.95E-09
res: 4.94E-11 2.60E-07 5.56E-09 3.07E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 334
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0347E+00 -1.0250E+00 -1.0231E+00 -5.5202E-01 -5.4506E-01 -5.4487E-01
-5.0811E-01 -5.0686E-01 -4.8835E-01 -4.7894E-01 -4.7811E-01 -4.6729E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.90E-10 1.50E-10 1.55E-10 2.98E-10 5.03E-10 3.00E-10 2.67E-10
1.44E-09
res: 2.88E-10 4.31E-08 9.25E-07 2.04E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 9.46E-13 4.35E-13 6.36E-13 3.27E-10 3.43E-10 6.49E-13 2.46E-10
3.10E-10
res: 9.94E-12 1.91E-08 4.99E-07 8.11E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 335
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0338E+00 -1.0241E+00 -1.0162E+00 -5.5002E-01 -5.4906E-01 -5.4084E-01
-5.3706E-01 -5.0847E-01 -5.0169E-01 -4.8519E-01 -4.7860E-01 -4.6719E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.10E-10 1.49E-10 1.49E-10 1.58E-09 9.65E-10 6.41E-11 4.64E-11
3.46E-12
res: 2.13E-10 2.57E-10 2.25E-10 1.47E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 5.63E-13 4.32E-13 3.64E-13 9.91E-11 1.43E-10 3.11E-15 3.49E-13
5.06E-15
res: 2.36E-12 2.40E-12 2.86E-12 6.47E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 336
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0328E+00 -1.0162E+00 -1.0162E+00 -5.5182E-01 -5.5182E-01 -5.4320E-01
-5.3797E-01 -5.3532E-01 -5.1403E-01 -4.8601E-01 -4.8601E-01 -4.6969E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.31E-10 1.29E-10 1.29E-10 7.28E-10 7.25E-10 1.12E-10 2.32E-10
2.33E-10
res: 6.41E-10 2.22E-06 4.34E-09 6.12E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 7.80E-13 3.73E-13 3.44E-13 4.26E-10 4.31E-10 3.90E-13 1.92E-10
1.99E-10
res: 2.05E-11 1.66E-06 1.20E-08 1.82E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 337
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0286E+00 -1.0230E+00 -1.0230E+00 -5.5558E-01 -5.5558E-01 -5.3837E-01
-5.0919E-01 -5.0919E-01 -5.0836E-01 -4.9123E-01 -4.7802E-01 -4.7801E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.94E-10 1.06E-10 1.41E-10 6.95E-10 5.63E-10 4.75E-10 1.05E-10
4.77E-10
res: 1.35E-10 4.46E-10 9.47E-07 1.80E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 5.10E-13 4.39E-13 5.14E-13 1.38E-11 8.14E-12 2.75E-10 6.58E-13
2.58E-10
res: 2.22E-11 1.50E-11 6.62E-07 8.10E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 338
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0228E+00 -1.0161E+00 -5.5916E-01 -5.5613E-01 -5.4669E-01
-5.3988E-01 -5.0996E-01 -5.0542E-01 -4.9714E-01 -4.7600E-01 -4.7504E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.12E-10 1.20E-10 1.20E-10 7.61E-10 7.68E-10 7.35E-10 6.59E-11
4.70E-11
res: 6.26E-11 4.59E-09 9.32E-10 6.39E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 3.61E-13 1.50E-13 1.71E-13 3.86E-10 3.94E-10 2.30E-12 3.77E-15
3.55E-13
res: 4.52E-13 5.85E-09 6.81E-10 4.75E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 339
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6231E-01 -5.6231E-01 -5.5843E-01
-5.4312E-01 -5.3798E-01 -5.0650E-01 -4.8874E-01 -4.7764E-01 -4.7764E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 8.55E-11 8.55E-11 8.55E-11 7.85E-10 7.85E-10 7.85E-10 6.77E-11
6.77E-11
res: 2.23E-11 8.20E-10 8.54E-10 3.64E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 8.89E-14 1.40E-13 1.10E-13 5.69E-13 4.55E-13 6.93E-13 4.11E-15
4.20E-15
res: 3.67E-15 1.86E-12 7.96E-11 2.02E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 340
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0159E+00 -1.0159E+00 -1.0159E+00 -5.7064E-01 -5.7064E-01 -5.7064E-01
-5.4303E-01 -5.4303E-01 -5.3428E-01 -4.7438E-01 -4.7438E-01 -4.7437E-01
,Min el dens= 3.0321E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0758E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 3.0721874936654722E-005
ETOT 34 -49.669092789951 -9.092E-06 3.072E-05 1.963E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4372148E-01 hartree
findmin : lambda_predict 2.7664E-01 etotal_predict -4.9669092866E+01
scfcge: actual 34-12-1 4.4733E-01 -4.966909278995E+01 5.9584E-03
scfcge: predict 2.7664E-01 not close enough => continue minim.
ITER STEP NUMBER 35
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 35
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 3.34E-11 1.75E-11 1.74E-11 4.60E-11 4.87E-11 4.79E-11 1.37E-10
4.27E-10
res: 2.61E-08 5.06E-12 7.18E-12 9.57E-12
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 1.30E-13 3.47E-14 3.46E-14 4.39E-11 4.51E-11 4.75E-11 3.48E-10
9.16E-10
res: 6.55E-09 1.97E-12 8.34E-12 8.98E-11
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 341
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0398E+00 -1.0295E+00 -1.0295E+00 -5.5158E-01 -5.5158E-01 -5.5158E-01
-4.7481E-01 -4.7481E-01 -4.7481E-01 -4.6950E-01 -4.6950E-01 -4.6950E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.69E-11 1.63E-11 2.76E-11 5.25E-11 5.52E-11 1.02E-10 4.69E-11
1.29E-09
res: 4.50E-07 2.48E-08 1.73E-06 3.41E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.67E-13 3.71E-14 1.20E-13 5.10E-11 5.24E-11 4.93E-11 3.91E-13
5.26E-10
res: 4.22E-07 1.82E-08 2.10E-06 1.85E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 342
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0375E+00 -1.0294E+00 -1.0239E+00 -5.4861E-01 -5.4861E-01 -5.4816E-01
-5.0525E-01 -4.7864E-01 -4.7864E-01 -4.7194E-01 -4.7182E-01 -4.7119E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.90E-11 1.47E-11 2.94E-11 1.05E-10 2.75E-11 7.62E-11 1.06E-10
4.01E-09
res: 6.48E-09 1.83E-11 3.38E-10 1.66E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
res: 1.11E-13 2.56E-14 1.30E-13 3.56E-14 8.63E-13 3.92E-11 5.12E-14
9.57E-10
res: 1.60E-09 1.64E-12 9.04E-10 5.20E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 343
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0368E+00 -1.0293E+00 -1.0161E+00 -5.4874E-01 -5.4523E-01 -5.4523E-01
-5.3119E-01 -4.8463E-01 -4.8463E-01 -4.8148E-01 -4.7289E-01 -4.7218E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 3.55E-11 2.70E-11 2.28E-11 1.02E-10 3.26E-11 6.25E-11 5.41E-11
5.70E-10
res: 7.51E-11 2.38E-07 7.40E-10 6.53E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
res: 1.33E-13 1.12E-13 4.33E-14 5.77E-11 6.10E-11 3.08E-11 2.13E-11
5.03E-10
res: 5.23E-11 2.14E-07 2.14E-09 3.50E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 344
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0346E+00 -1.0250E+00 -1.0231E+00 -5.5196E-01 -5.4501E-01 -5.4481E-01
-5.0807E-01 -5.0682E-01 -4.8829E-01 -4.7889E-01 -4.7805E-01 -4.6749E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.38E-11 2.30E-11 2.82E-11 1.16E-10 3.22E-11 1.90E-11 1.20E-10
5.06E-11
res: 3.24E-11 1.17E-08 6.12E-07 1.83E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.03E-13 7.33E-14 1.11E-13 5.58E-11 4.92E-11 4.64E-13 4.49E-11
5.40E-11
res: 1.40E-11 4.62E-09 3.30E-07 7.28E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 345
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0337E+00 -1.0241E+00 -1.0162E+00 -5.4997E-01 -5.4900E-01 -5.4078E-01
-5.3702E-01 -5.0843E-01 -5.0163E-01 -4.8513E-01 -4.7854E-01 -4.6713E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.92E-11 2.45E-11 2.47E-11 6.72E-11 8.54E-11 3.63E-12 1.65E-12
3.26E-12
res: 2.84E-11 2.06E-11 2.05E-11 1.11E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 5.79E-14 5.03E-14 5.30E-14 5.72E-11 5.74E-11 6.19E-15 3.09E-14
4.48E-15
res: 7.93E-13 1.16E-12 1.18E-12 4.85E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 346
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0328E+00 -1.0162E+00 -1.0162E+00 -5.5176E-01 -5.5176E-01 -5.4316E-01
-5.3793E-01 -5.3526E-01 -5.1398E-01 -4.8595E-01 -4.8595E-01 -4.6970E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 3.87E-11 1.99E-11 1.99E-11 5.47E-11 5.45E-11 3.44E-11 3.47E-11
3.25E-11
res: 1.18E-10 1.07E-06 2.08E-09 3.00E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 1.39E-13 4.75E-14 4.79E-14 6.43E-11 6.08E-11 1.03E-13 1.70E-11
1.60E-11
res: 5.18E-12 7.98E-07 4.01E-09 8.85E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 347
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0286E+00 -1.0229E+00 -1.0229E+00 -5.5552E-01 -5.5552E-01 -5.3832E-01
-5.0915E-01 -5.0915E-01 -5.0832E-01 -4.9119E-01 -4.7796E-01 -4.7795E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 3.50E-11 1.69E-11 2.56E-11 2.75E-11 4.26E-11 3.20E-11 2.13E-11
4.25E-11
res: 2.67E-11 4.37E-11 6.63E-07 1.12E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 9.23E-14 5.61E-14 9.48E-14 2.17E-12 2.89E-12 2.94E-11 2.29E-13
2.69E-11
res: 1.24E-12 3.60E-11 4.57E-07 5.03E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 348
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0267E+00 -1.0228E+00 -1.0161E+00 -5.5911E-01 -5.5608E-01 -5.4663E-01
-5.3984E-01 -5.0993E-01 -5.0538E-01 -4.9708E-01 -4.7594E-01 -4.7502E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.69E-11 2.05E-11 2.05E-11 2.51E-11 2.54E-11 2.86E-11 3.71E-12
1.87E-12
res: 3.92E-12 1.49E-09 3.53E-10 3.62E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 8.27E-14 5.29E-14 5.41E-14 1.56E-11 2.73E-11 3.54E-13 7.23E-15
3.18E-14
res: 6.09E-14 1.69E-09 1.54E-10 2.76E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 349
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0246E+00 -1.0160E+00 -1.0160E+00 -5.6226E-01 -5.6226E-01 -5.5838E-01
-5.4308E-01 -5.3794E-01 -5.0647E-01 -4.8868E-01 -4.7758E-01 -4.7758E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.59E-11 1.57E-11 1.58E-11 2.10E-11 2.09E-11 2.13E-11 3.85E-12
3.85E-12
res: 6.09E-12 2.08E-11 5.78E-11 2.18E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 5.09E-14 5.42E-14 5.33E-14 3.25E-13 3.16E-13 4.46E-13 7.93E-15
8.13E-15
res: 2.98E-16 8.12E-12 1.04E-10 1.23E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 350
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0158E+00 -1.0158E+00 -1.0158E+00 -5.7059E-01 -5.7059E-01 -5.7059E-01
-5.4299E-01 -5.4299E-01 -5.3424E-01 -4.7431E-01 -4.7431E-01 -4.7431E-01
,Min el dens= 3.0300E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0757E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 3.5040149715678213E-005
ETOT 35 -49.669098956756 -6.167E-06 3.504E-05 2.747E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4372579E-01 hartree
findmin : lambda_predict 9.7340E-01 etotal_predict -4.9669099203E+01
scfcge: actual 35-12-2 2.7664E-01 -4.966909895676E+01 8.9490E-03
scfcge: predict 9.7340E-01 not close enough => continue minim.
ITER STEP NUMBER 36
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 36
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.81E-10 2.89E-10 2.89E-10 8.20E-10 8.20E-10 8.18E-10 1.50E-07
1.39E-07
res: 2.61E-07 8.58E-11 8.82E-11 8.50E-11
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 2.23E-12 4.16E-13 3.29E-13 1.86E-10 1.95E-10 1.86E-10 1.08E-09
2.36E-09
res: 4.57E-09 2.87E-12 3.53E-13 8.14E-13
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 351
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5178E-01 -5.5178E-01 -5.5178E-01
-4.7497E-01 -4.7497E-01 -4.7497E-01 -4.6973E-01 -4.6973E-01 -4.6973E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 6.28E-10 2.71E-10 4.67E-10 7.15E-10 6.96E-10 1.14E-09 3.07E-09
4.39E-08
res: 3.82E-07 4.15E-08 1.60E-06 2.74E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 3.34E-12 4.24E-13 2.13E-12 6.98E-11 8.37E-11 1.11E-12 6.21E-10
5.45E-09
res: 3.19E-07 2.04E-08 1.93E-06 1.89E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 352
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0241E+00 -5.4881E-01 -5.4881E-01 -5.4835E-01
-5.0539E-01 -4.7882E-01 -4.7881E-01 -4.7216E-01 -4.7205E-01 -4.7142E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 6.47E-10 2.42E-10 4.97E-10 1.75E-09 4.66E-10 2.65E-10 1.77E-09
2.95E-08
res: 3.73E-08 2.92E-10 4.04E-10 1.09E-06
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 1.81E-12 2.46E-13 2.18E-12 5.56E-13 4.22E-12 1.14E-10 6.85E-13
1.05E-08
res: 1.05E-08 3.18E-13 1.40E-09 3.37E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 353
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0295E+00 -1.0163E+00 -5.4890E-01 -5.4544E-01 -5.4544E-01
-5.3136E-01 -4.8481E-01 -4.8481E-01 -4.8169E-01 -4.7311E-01 -4.7241E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 6.18E-10 4.65E-10 3.80E-10 7.96E-10 5.88E-10 5.92E-10 1.60E-09
3.39E-09
res: 9.63E-10 2.30E-07 6.02E-10 7.31E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.89E-01 -4.79E-01 -4.78E-01 -4.68E-01
res: 2.28E-12 1.98E-12 5.26E-13 5.68E-11 5.38E-11 1.11E-10 3.67E-10
1.68E-09
res: 4.26E-10 1.86E-07 3.32E-09 3.91E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.89E-01 -4.79E-01 -4.78E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 354
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0252E+00 -1.0233E+00 -5.5216E-01 -5.4521E-01 -5.4501E-01
-5.0820E-01 -5.0695E-01 -4.8850E-01 -4.7908E-01 -4.7827E-01 -4.6802E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 5.61E-10 3.76E-10 4.74E-10 1.40E-09 6.92E-10 3.25E-10 1.29E-09
5.19E-09
res: 4.49E-10 3.53E-08 4.08E-07 1.70E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.81E-12 6.91E-13 1.88E-12 1.37E-10 7.70E-11 2.81E-12 3.15E-12
4.48E-10
res: 1.32E-11 1.91E-08 2.28E-07 6.95E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 355
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0243E+00 -1.0164E+00 -5.5015E-01 -5.4920E-01 -5.4099E-01
-5.3716E-01 -5.0856E-01 -5.0184E-01 -4.8533E-01 -4.7876E-01 -4.6737E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.89E-10 4.08E-10 4.08E-10 5.00E-10 4.92E-10 5.98E-11 2.64E-11
5.43E-11
res: 4.73E-10 3.41E-10 3.41E-10 8.02E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 9.02E-13 4.33E-13 4.28E-13 7.20E-10 7.23E-10 1.02E-13 4.91E-13
6.38E-14
res: 1.31E-11 6.05E-12 7.39E-12 3.57E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 356
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0330E+00 -1.0164E+00 -1.0164E+00 -5.5196E-01 -5.5196E-01 -5.4329E-01
-5.3806E-01 -5.3547E-01 -5.1418E-01 -4.8616E-01 -4.8616E-01 -4.6985E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 6.60E-10 3.34E-10 3.34E-10 3.92E-10 3.87E-10 5.65E-10 1.32E-09
1.32E-09
res: 1.84E-09 5.15E-07 8.60E-10 1.45E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.39E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 2.36E-12 3.27E-13 2.87E-13 1.00E-11 1.08E-11 5.98E-13 3.90E-10
3.89E-10
res: 1.00E-11 3.92E-07 9.74E-10 4.40E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.39E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 357
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5571E-01 -5.5571E-01 -5.3852E-01
-5.0928E-01 -5.0928E-01 -5.0847E-01 -4.9137E-01 -4.7818E-01 -4.7818E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 5.84E-10 2.83E-10 4.30E-10 3.60E-10 6.49E-10 3.37E-10 3.56E-10
1.57E-09
res: 4.15E-10 5.27E-10 4.66E-07 6.88E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.49E-12 6.55E-13 1.60E-12 7.31E-12 3.14E-12 4.89E-11 9.22E-13
3.79E-10
res: 2.49E-11 1.37E-11 3.08E-07 3.14E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 358
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0269E+00 -1.0230E+00 -1.0163E+00 -5.5930E-01 -5.5626E-01 -5.4683E-01
-5.3997E-01 -5.1005E-01 -5.0551E-01 -4.9730E-01 -4.7618E-01 -4.7528E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.51E-10 3.43E-10 3.43E-10 3.40E-10 3.42E-10 4.89E-10 6.10E-11
2.94E-11
res: 6.30E-11 1.02E-09 3.65E-10 2.28E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.13E-12 2.79E-13 2.78E-13 2.45E-11 2.48E-11 5.99E-12 1.20E-13
5.06E-13
res: 8.59E-13 1.45E-09 2.44E-11 1.94E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 359
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6245E-01 -5.6245E-01 -5.5856E-01
-5.4320E-01 -5.3806E-01 -5.0659E-01 -4.8891E-01 -4.7781E-01 -4.7781E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.65E-10 2.65E-10 2.65E-10 3.55E-10 3.55E-10 3.56E-10 6.34E-11
6.33E-11
res: 1.02E-10 3.17E-10 2.45E-10 1.40E-07
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
res: 2.44E-13 2.44E-13 2.43E-13 2.89E-12 2.51E-12 2.40E-12 1.31E-13
1.31E-13
res: 4.46E-15 1.25E-12 4.15E-12 6.95E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 360
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7077E-01 -5.7077E-01 -5.7077E-01
-5.4312E-01 -5.4312E-01 -5.3437E-01 -4.7455E-01 -4.7455E-01 -4.7455E-01
,Min el dens= 3.0246E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0754E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 3.9051967474128659E-005
ETOT 36 -49.669102998145 -4.041E-06 3.905E-05 1.812E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4370663E-01 hartree
findmin : lambda_predict 2.8520E-01 etotal_predict -4.9669103871E+01
scfcge: actual 36-12-3 9.7340E-01 -4.966910299814E+01 5.4649E-03
scfcge: predict 2.8520E-01 not close enough => continue minim.
ITER STEP NUMBER 37
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 37
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.58E-10 2.82E-10 2.81E-10 8.47E-10 8.50E-10 8.48E-10 3.93E-08
1.55E-08
res: 3.22E-09 8.42E-11 8.28E-11 8.28E-11
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
res: 2.16E-12 4.92E-13 4.98E-13 6.91E-11 6.65E-11 6.92E-11 8.77E-10
6.87E-10
res: 1.13E-09 1.41E-12 2.21E-13 3.73E-13
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.69E-01 -4.69E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 361
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0398E+00 -1.0295E+00 -1.0295E+00 -5.5157E-01 -5.5157E-01 -5.5157E-01
-4.7479E-01 -4.7479E-01 -4.7479E-01 -4.6949E-01 -4.6949E-01 -4.6949E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 6.08E-10 2.64E-10 4.53E-10 6.92E-10 6.96E-10 1.09E-09 8.64E-10
2.72E-09
res: 2.56E-07 8.70E-09 1.50E-06 2.48E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 2.99E-12 5.33E-13 2.02E-12 1.18E-11 1.48E-11 4.57E-12 3.78E-10
1.16E-09
res: 2.38E-07 9.65E-09 1.76E-06 1.47E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 362
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0375E+00 -1.0294E+00 -1.0239E+00 -5.4860E-01 -5.4860E-01 -5.4814E-01
-5.0524E-01 -4.7863E-01 -4.7863E-01 -4.7193E-01 -4.7183E-01 -4.7118E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 6.29E-10 2.36E-10 4.82E-10 1.71E-09 4.57E-10 2.54E-10 1.73E-09
9.73E-10
res: 6.62E-10 2.88E-10 4.51E-10 6.90E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
res: 1.76E-12 2.85E-13 2.11E-12 5.41E-13 6.78E-12 3.99E-11 6.62E-13
5.85E-10
res: 6.18E-10 2.97E-13 8.39E-10 2.18E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.81E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 363
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0367E+00 -1.0293E+00 -1.0161E+00 -5.4873E-01 -5.4522E-01 -5.4522E-01
-5.3118E-01 -4.8461E-01 -4.8461E-01 -4.8146E-01 -4.7288E-01 -4.7217E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 6.00E-10 4.52E-10 3.71E-10 8.32E-10 5.67E-10 6.01E-10 6.22E-10
8.61E-10
res: 9.76E-10 1.68E-07 1.23E-09 8.13E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.68E-01
res: 2.20E-12 1.87E-12 6.67E-13 1.13E-10 1.01E-11 3.32E-11 1.80E-10
3.63E-11
res: 2.47E-11 1.47E-07 2.72E-09 4.31E-05
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 364
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0346E+00 -1.0250E+00 -1.0231E+00 -5.5195E-01 -5.4500E-01 -5.4480E-01
-5.0806E-01 -5.0681E-01 -4.8828E-01 -4.7888E-01 -4.7804E-01 -4.6811E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 5.44E-10 3.65E-10 4.60E-10 1.38E-09 2.83E-10 3.18E-10 1.26E-09
7.88E-10
res: 4.24E-10 3.42E-10 2.74E-07 1.50E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.67E-12 7.14E-13 1.81E-12 1.03E-10 8.95E-12 4.72E-12 3.28E-12
2.77E-10
res: 1.00E-11 7.56E-10 1.51E-07 6.33E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.08E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 365
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0337E+00 -1.0240E+00 -1.0161E+00 -5.4996E-01 -5.4899E-01 -5.4077E-01
-5.3700E-01 -5.0842E-01 -5.0162E-01 -4.8512E-01 -4.7853E-01 -4.6713E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.74E-10 3.98E-10 3.98E-10 5.85E-10 5.66E-10 5.82E-11 2.56E-11
5.29E-11
res: 4.62E-10 3.28E-10 3.28E-10 6.25E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 8.77E-13 6.03E-13 8.88E-13 8.29E-10 8.72E-10 1.04E-13 4.78E-13
6.41E-14
res: 1.27E-11 5.96E-12 9.00E-12 2.70E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 366
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0328E+00 -1.0162E+00 -1.0162E+00 -5.5175E-01 -5.5175E-01 -5.4315E-01
-5.3792E-01 -5.3524E-01 -5.1396E-01 -4.8593E-01 -4.8593E-01 -4.6974E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 6.41E-10 3.25E-10 3.25E-10 3.78E-10 3.78E-10 5.50E-10 3.75E-10
3.76E-10
res: 1.80E-09 2.55E-07 1.27E-09 7.26E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 2.28E-12 7.07E-13 7.92E-13 7.14E-12 6.54E-12 5.91E-13 1.60E-10
1.57E-10
res: 2.94E-12 1.89E-07 2.43E-09 2.12E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 367
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0285E+00 -1.0229E+00 -1.0229E+00 -5.5551E-01 -5.5551E-01 -5.3830E-01
-5.0914E-01 -5.0914E-01 -5.0830E-01 -4.9118E-01 -4.7794E-01 -4.7794E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 5.67E-10 2.76E-10 4.17E-10 3.45E-10 6.20E-10 3.27E-10 3.44E-10
2.38E-10
res: 4.11E-10 4.92E-10 3.13E-07 4.38E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.44E-12 9.35E-13 1.55E-12 4.41E-12 3.14E-12 1.77E-11 8.15E-13
1.73E-10
res: 1.14E-12 9.74E-12 2.10E-07 1.95E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.05E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 368
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0267E+00 -1.0228E+00 -1.0161E+00 -5.5910E-01 -5.5607E-01 -5.4662E-01
-5.3983E-01 -5.0991E-01 -5.0537E-01 -4.9707E-01 -4.7593E-01 -4.7506E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.35E-10 3.34E-10 3.34E-10 3.31E-10 3.32E-10 4.75E-10 5.94E-11
2.86E-11
res: 6.11E-11 4.75E-10 4.43E-10 1.25E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.09E-12 7.35E-13 7.08E-13 9.82E-12 1.14E-11 5.79E-12 1.20E-13
4.91E-13
res: 8.32E-13 1.52E-10 1.07E-10 1.20E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.06E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 369
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0246E+00 -1.0160E+00 -1.0160E+00 -5.6225E-01 -5.6225E-01 -5.5836E-01
-5.4307E-01 -5.3793E-01 -5.0645E-01 -4.8867E-01 -4.7757E-01 -4.7757E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.58E-10 2.58E-10 2.57E-10 3.45E-10 3.45E-10 3.46E-10 6.17E-11
6.17E-11
res: 9.93E-11 2.93E-10 3.07E-10 8.39E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 6.59E-13 7.58E-13 6.95E-13 5.22E-12 5.38E-12 5.54E-12 1.31E-13
1.32E-13
res: 4.33E-15 1.04E-12 3.25E-12 4.33E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 370
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0158E+00 -1.0158E+00 -1.0158E+00 -5.7057E-01 -5.7057E-01 -5.7057E-01
-5.4298E-01 -5.4298E-01 -5.3423E-01 -4.7430E-01 -4.7430E-01 -4.7430E-01
,Min el dens= 3.0260E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0755E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.3120518256096892E-005
ETOT 37 -49.669106803519 -3.805E-06 4.312E-05 3.210E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4372566E-01 hartree
findmin : lambda_predict 1.0633E+00 etotal_predict -4.9669107813E+01
scfcge: actual 37-12-4 2.8520E-01 -4.966910680352E+01 9.8663E-03
scfcge: predict 1.0633E+00 not close enough => continue minim.
ITER STEP NUMBER 38
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 38
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.16E-10 3.60E-10 3.60E-10 1.06E-09 1.06E-09 1.06E-09 8.14E-08
7.15E-08
res: 5.41E-08 1.07E-10 1.06E-10 1.06E-10
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 2.76E-12 5.98E-13 3.95E-13 9.41E-11 9.88E-11 9.49E-11 1.37E-09
1.76E-09
res: 1.64E-09 4.11E-13 1.04E-13 1.20E-13
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 371
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0400E+00 -1.0298E+00 -1.0298E+00 -5.5180E-01 -5.5180E-01 -5.5180E-01
-4.7499E-01 -4.7499E-01 -4.7499E-01 -4.6976E-01 -4.6976E-01 -4.6976E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 7.78E-10 3.38E-10 5.80E-10 8.71E-10 8.66E-10 1.43E-09 2.60E-09
2.65E-08
res: 2.25E-07 2.23E-08 1.37E-06 2.10E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 3.92E-12 5.62E-13 2.61E-12 2.79E-11 2.98E-11 8.14E-13 7.56E-10
2.68E-09
res: 1.79E-07 1.28E-08 1.62E-06 1.49E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 372
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0241E+00 -5.4883E-01 -5.4883E-01 -5.4837E-01
-5.0540E-01 -4.7884E-01 -4.7884E-01 -4.7219E-01 -4.7210E-01 -4.7145E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 8.05E-10 3.02E-10 6.17E-10 2.18E-09 5.84E-10 3.30E-10 2.21E-09
2.50E-08
res: 2.37E-08 3.68E-10 2.78E-10 4.62E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 2.26E-12 3.29E-13 2.71E-12 6.91E-13 4.45E-12 1.86E-10 8.44E-13
5.45E-09
res: 5.60E-09 3.06E-13 1.31E-09 1.41E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 373
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0370E+00 -1.0295E+00 -1.0164E+00 -5.4892E-01 -5.4546E-01 -5.4546E-01
-5.3138E-01 -4.8483E-01 -4.8483E-01 -4.8172E-01 -4.7314E-01 -4.7244E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 7.68E-10 5.78E-10 4.74E-10 1.05E-09 7.15E-10 7.24E-10 1.43E-09
2.02E-09
res: 1.14E-09 1.64E-07 4.98E-10 8.78E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.89E-01 -4.79E-01 -4.78E-01 -4.69E-01
res: 2.82E-12 2.41E-12 6.09E-13 1.82E-10 2.41E-11 6.09E-11 3.62E-10
1.25E-09
res: 2.35E-10 1.27E-07 9.75E-10 4.60E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.89E-01 -4.79E-01 -4.78E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 374
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0252E+00 -1.0233E+00 -5.5218E-01 -5.4524E-01 -5.4503E-01
-5.0822E-01 -5.0697E-01 -4.8853E-01 -4.7910E-01 -4.7830E-01 -4.6873E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 6.96E-10 4.69E-10 5.89E-10 1.77E-09 8.94E-10 4.07E-10 1.61E-09
4.57E-09
res: 5.43E-10 2.26E-08 1.84E-07 1.43E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 2.17E-12 1.13E-12 2.33E-12 1.09E-10 6.80E-11 3.96E-12 4.16E-12
3.35E-10
res: 1.62E-11 8.50E-09 1.07E-07 6.01E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 375
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0243E+00 -1.0164E+00 -5.5017E-01 -5.4923E-01 -5.4101E-01
-5.3718E-01 -5.0858E-01 -5.0186E-01 -4.8535E-01 -4.7879E-01 -4.6741E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 6.06E-10 5.08E-10 5.09E-10 7.51E-10 7.11E-10 7.42E-11 3.28E-11
6.76E-11
res: 5.91E-10 4.19E-10 4.19E-10 4.46E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 1.13E-12 7.92E-13 1.01E-12 1.05E-09 1.09E-09 1.31E-13 6.11E-13
8.45E-14
res: 1.63E-11 7.60E-12 1.07E-11 1.99E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 376
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0330E+00 -1.0164E+00 -1.0164E+00 -5.5198E-01 -5.5198E-01 -5.4330E-01
-5.3807E-01 -5.3550E-01 -5.1420E-01 -4.8619E-01 -4.8619E-01 -4.6990E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 8.20E-10 4.16E-10 4.16E-10 4.81E-10 4.81E-10 7.03E-10 1.15E-09
1.16E-09
res: 2.28E-09 1.22E-07 2.92E-10 3.50E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.39E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 2.92E-12 8.50E-13 5.27E-13 1.31E-11 1.34E-11 7.37E-13 3.23E-10
3.30E-10
res: 5.14E-12 9.60E-08 1.70E-11 1.07E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.39E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 377
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0288E+00 -1.0232E+00 -1.0232E+00 -5.5574E-01 -5.5574E-01 -5.3855E-01
-5.0929E-01 -5.0929E-01 -5.0849E-01 -4.9140E-01 -4.7821E-01 -4.7821E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 7.25E-10 3.53E-10 5.34E-10 4.39E-10 7.94E-10 4.07E-10 4.42E-10
1.30E-09
res: 5.08E-10 6.29E-10 2.18E-07 2.66E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.84E-12 7.05E-13 1.98E-12 5.77E-12 3.67E-12 4.09E-11 1.04E-12
3.46E-10
res: 5.48E-12 1.56E-11 1.39E-07 1.23E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 378
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0269E+00 -1.0230E+00 -1.0163E+00 -5.5933E-01 -5.5629E-01 -5.4685E-01
-5.3998E-01 -5.1007E-01 -5.0552E-01 -4.9733E-01 -4.7621E-01 -4.7534E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 5.57E-10 4.27E-10 4.27E-10 4.10E-10 4.10E-10 6.08E-10 7.58E-11
3.65E-11
res: 7.82E-11 5.59E-10 5.10E-10 7.37E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.39E-12 6.81E-13 6.31E-13 1.98E-11 1.54E-11 7.42E-12 1.57E-13
6.29E-13
res: 1.06E-12 3.36E-11 8.79E-12 8.39E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 379
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6247E-01 -5.6247E-01 -5.5859E-01
-5.4322E-01 -5.3808E-01 -5.0660E-01 -4.8894E-01 -4.7784E-01 -4.7784E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 3.30E-10 3.30E-10 3.30E-10 4.41E-10 4.41E-10 4.41E-10 7.87E-11
7.87E-11
res: 1.27E-10 3.76E-10 3.86E-10 5.52E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
res: 6.68E-13 4.87E-13 5.29E-13 4.23E-12 4.98E-12 3.97E-12 1.73E-13
1.73E-13
res: 5.54E-15 1.15E-12 2.64E-12 2.49E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 380
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0161E+00 -1.0161E+00 -1.0161E+00 -5.7079E-01 -5.7079E-01 -5.7079E-01
-5.4313E-01 -5.4313E-01 -5.3438E-01 -4.7458E-01 -4.7458E-01 -4.7458E-01
,Min el dens= 3.0211E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0752E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.5992105851680451E-005
ETOT 38 -49.669108859184 -2.056E-06 4.599E-05 2.243E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4370436E-01 hartree
findmin : lambda_predict 2.7347E-01 etotal_predict -4.9669110248E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 38-12-5 1.0633E+00 -4.966910885918E+01 7.0978E-03
scfcge: predict 2.7347E-01 restart the algorithm
scfcge:
scfcge: start 38-13-0 0.0000E+00 -4.966910885918E+01 7.0978E-03
ITER STEP NUMBER 39
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 39
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.13E-10 3.65E-11 3.43E-11 1.12E-09 1.07E-09 1.11E-09 3.30E-09
2.74E-09
res: 3.07E-09 3.41E-12 3.01E-12 3.00E-12
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 3.55E-13 1.04E-13 1.24E-13 9.05E-11 1.02E-10 9.01E-11 3.44E-10
4.17E-10
res: 4.04E-10 2.19E-12 1.28E-12 1.18E-12
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 381
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5172E-01 -5.5172E-01 -5.5172E-01
-4.7497E-01 -4.7497E-01 -4.7497E-01 -4.6971E-01 -4.6971E-01 -4.6971E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.13E-10 3.49E-11 8.85E-11 9.65E-10 9.53E-10 1.98E-09 1.26E-09
5.19E-10
res: 1.43E-07 4.50E-09 1.27E-06 1.77E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 5.64E-13 1.06E-13 3.72E-13 1.71E-10 1.77E-10 7.35E-11 2.93E-10
2.83E-10
res: 1.32E-07 4.79E-09 1.47E-06 1.29E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 382
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0241E+00 -5.4875E-01 -5.4875E-01 -5.4829E-01
-5.0541E-01 -4.7882E-01 -4.7882E-01 -4.7214E-01 -4.7206E-01 -4.7140E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.11E-10 3.53E-11 6.27E-11 3.27E-09 4.89E-10 2.56E-09 3.27E-09
6.39E-11
res: 6.67E-11 1.45E-11 3.56E-10 3.01E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 3.16E-13 1.09E-13 9.27E-14 1.48E-13 3.40E-13 3.38E-10 2.02E-13
7.53E-11
res: 3.48E-10 4.90E-13 1.04E-09 9.25E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 383
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0295E+00 -1.0163E+00 -5.4888E-01 -5.4537E-01 -5.4537E-01
-5.3134E-01 -4.8480E-01 -4.8480E-01 -4.8167E-01 -4.7309E-01 -4.7239E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.10E-10 9.91E-11 8.01E-11 2.67E-09 7.66E-10 7.91E-10 9.04E-10
8.17E-10
res: 6.31E-10 1.13E-07 3.02E-10 9.29E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.69E-01
res: 4.73E-13 4.12E-13 2.57E-13 5.77E-11 1.61E-10 1.33E-10 1.64E-10
4.62E-12
res: 4.69E-12 1.02E-07 7.41E-10 4.83E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 384
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0252E+00 -1.0233E+00 -5.5209E-01 -5.4515E-01 -5.4495E-01
-5.0822E-01 -5.0697E-01 -4.8848E-01 -4.7907E-01 -4.7825E-01 -4.6906E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.06E-10 9.53E-11 6.35E-11 3.23E-09 9.46E-10 3.36E-10 2.57E-09
4.18E-10
res: 1.86E-10 3.79E-10 1.22E-07 1.25E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 4.57E-13 5.28E-13 9.74E-14 7.80E-11 1.92E-10 2.03E-13 7.40E-11
1.24E-10
res: 1.06E-12 8.92E-10 7.03E-08 5.54E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 385
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0243E+00 -1.0163E+00 -5.5011E-01 -5.4914E-01 -5.4092E-01
-5.3717E-01 -5.0859E-01 -5.0182E-01 -4.8532E-01 -4.7874E-01 -4.6736E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.92E-11 6.45E-11 6.43E-11 2.51E-09 2.37E-09 4.18E-11 3.21E-11
2.87E-12
res: 5.46E-11 8.05E-11 7.94E-11 3.42E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 3.29E-13 1.80E-13 1.79E-13 8.11E-11 7.24E-11 2.75E-15 1.46E-13
5.83E-15
res: 5.55E-14 2.16E-13 2.24E-13 1.49E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 386
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0330E+00 -1.0164E+00 -1.0164E+00 -5.5189E-01 -5.5189E-01 -5.4332E-01
-5.3808E-01 -5.3540E-01 -5.1416E-01 -4.8615E-01 -4.8615E-01 -4.6993E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.33E-10 7.96E-11 7.97E-11 1.59E-09 1.60E-09 1.81E-10 4.29E-10
4.08E-10
res: 7.97E-10 5.93E-08 8.34E-10 1.73E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 3.02E-13 1.95E-13 1.93E-13 1.81E-10 2.09E-10 3.67E-14 1.42E-10
1.31E-10
res: 1.33E-12 4.42E-08 4.44E-10 5.13E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 387
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5565E-01 -5.5565E-01 -5.3845E-01
-5.0931E-01 -5.0931E-01 -5.0848E-01 -4.9137E-01 -4.7816E-01 -4.7816E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.32E-10 7.95E-11 6.31E-11 7.85E-10 1.16E-09 7.35E-10 5.97E-10
1.78E-10
res: 2.60E-10 4.97E-10 1.46E-07 1.71E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 3.32E-13 1.54E-13 7.64E-14 4.72E-11 1.60E-12 1.22E-10 2.09E-13
6.75E-11
res: 4.13E-13 1.32E-10 9.32E-08 7.75E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 388
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0269E+00 -1.0230E+00 -1.0163E+00 -5.5924E-01 -5.5621E-01 -5.4676E-01
-5.3999E-01 -5.1008E-01 -5.0553E-01 -4.9728E-01 -4.7615E-01 -4.7528E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.22E-10 6.31E-11 6.31E-11 1.00E-09 9.79E-10 8.32E-10 4.33E-11
3.90E-11
res: 4.41E-11 8.84E-10 8.83E-10 3.81E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 4.07E-13 6.86E-14 6.90E-14 1.90E-10 2.14E-10 1.06E-13 2.95E-15
1.39E-13
res: 1.73E-13 1.66E-10 6.50E-11 4.22E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.59E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 389
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6239E-01 -5.6239E-01 -5.5851E-01
-5.4324E-01 -5.3809E-01 -5.0662E-01 -4.8887E-01 -4.7778E-01 -4.7778E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 6.18E-11 6.18E-11 6.18E-11 8.69E-10 8.69E-10 8.69E-10 4.49E-11
4.49E-11
res: 2.89E-12 8.95E-10 8.97E-10 3.12E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
res: 4.59E-14 4.61E-14 4.61E-14 8.23E-14 7.35E-14 1.01E-13 2.92E-15
2.92E-15
res: 1.13E-14 2.65E-13 1.46E-12 1.54E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.75E-01 -4.75E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 390
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7071E-01 -5.7071E-01 -5.7071E-01
-5.4315E-01 -5.4315E-01 -5.3440E-01 -4.7451E-01 -4.7451E-01 -4.7451E-01
,Min el dens= 3.0199E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0752E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.8348074512432390E-005
ETOT 39 -49.669111574230 -2.715E-06 4.835E-05 1.142E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4370730E-01 hartree
findmin : lambda_predict 6.9105E-01 etotal_predict -4.9669111923E+01
scfcge: actual 39-13-1 2.2334E-01 -4.966911157423E+01 3.7608E-03
scfcge: predict 6.9105E-01 not close enough => continue minim.
ITER STEP NUMBER 40
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 40
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.04E-10 1.51E-10 1.51E-10 5.37E-09 4.95E-09 5.20E-09 3.76E-07
3.26E-07
res: 3.60E-07 1.29E-11 1.30E-11 1.30E-11
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 1.56E-12 3.20E-13 3.45E-13 2.59E-10 3.21E-10 3.15E-10 9.90E-10
1.06E-09
res: 2.39E-09 6.49E-14 1.04E-14 1.62E-14
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 391
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5158E-01 -5.5158E-01 -5.5158E-01
-4.7498E-01 -4.7498E-01 -4.7498E-01 -4.6965E-01 -4.6965E-01 -4.6965E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.00E-10 1.50E-10 3.94E-10 4.18E-09 4.47E-09 9.24E-09 2.58E-08
2.38E-07
res: 1.45E-07 4.06E-09 1.20E-06 1.65E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 2.05E-12 3.10E-13 1.83E-12 7.41E-10 7.67E-10 4.50E-10 1.71E-09
3.30E-09
res: 1.06E-07 3.41E-09 1.36E-06 1.16E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 392
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0241E+00 -5.4861E-01 -5.4861E-01 -5.4816E-01
-5.0546E-01 -4.7881E-01 -4.7881E-01 -4.7209E-01 -4.7201E-01 -4.7135E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 4.96E-10 1.49E-10 2.80E-10 1.43E-08 2.14E-09 2.24E-08 1.43E-08
1.56E-07
res: 1.66E-07 6.17E-11 4.92E-10 1.88E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 8.17E-13 2.95E-13 4.32E-13 6.39E-13 1.55E-12 1.94E-09 8.70E-13
1.30E-09
res: 1.58E-09 2.27E-13 1.34E-09 6.65E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 393
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0295E+00 -1.0163E+00 -5.4885E-01 -5.4523E-01 -5.4523E-01
-5.3129E-01 -4.8480E-01 -4.8480E-01 -4.8162E-01 -4.7303E-01 -4.7232E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.89E-10 4.42E-10 3.53E-10 1.96E-08 3.23E-09 4.24E-09 1.07E-08
8.08E-09
res: 2.76E-09 1.26E-07 7.80E-10 9.68E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.69E-01
res: 2.09E-12 1.95E-12 8.52E-13 8.14E-11 6.68E-10 9.12E-10 9.35E-10
6.72E-10
res: 1.91E-09 8.61E-08 5.12E-10 4.95E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 394
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0252E+00 -1.0233E+00 -5.5196E-01 -5.4501E-01 -5.4481E-01
-5.0829E-01 -5.0702E-01 -4.8843E-01 -4.7906E-01 -4.7820E-01 -4.6939E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 4.69E-10 4.26E-10 2.83E-10 1.86E-08 7.34E-09 1.47E-09 1.19E-08
1.42E-08
res: 8.62E-10 3.97E-08 8.36E-08 1.11E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.51E-12 2.33E-12 4.27E-13 5.70E-10 1.10E-09 7.88E-13 4.86E-10
9.50E-10
res: 1.28E-10 5.77E-09 4.98E-08 5.06E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 395
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5003E-01 -5.4900E-01 -5.4077E-01
-5.3718E-01 -5.0866E-01 -5.0177E-01 -4.8530E-01 -4.7868E-01 -4.6730E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.37E-10 2.84E-10 2.83E-10 2.30E-08 1.97E-08 1.84E-10 1.41E-10
1.26E-11
res: 2.41E-10 3.23E-10 3.22E-10 2.68E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 8.91E-13 4.35E-13 4.23E-13 1.83E-10 2.06E-10 7.79E-15 6.45E-13
6.93E-15
res: 3.08E-13 2.01E-13 2.11E-13 1.13E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 396
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5175E-01 -5.5175E-01 -5.4340E-01
-5.3816E-01 -5.3523E-01 -5.1412E-01 -4.8610E-01 -4.8610E-01 -4.7001E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 5.93E-10 3.52E-10 3.52E-10 9.47E-09 1.04E-08 8.00E-10 5.86E-09
5.86E-09
res: 3.48E-09 3.45E-08 4.26E-09 1.15E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.09E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 1.35E-12 8.29E-13 8.94E-13 1.03E-09 1.24E-09 1.75E-13 7.67E-10
8.63E-10
res: 1.67E-12 2.28E-08 2.65E-09 2.60E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.09E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 397
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5553E-01 -5.5553E-01 -5.3829E-01
-5.0938E-01 -5.0938E-01 -5.0851E-01 -4.9136E-01 -4.7809E-01 -4.7809E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 5.87E-10 3.51E-10 2.81E-10 3.42E-09 5.13E-09 4.96E-09 2.65E-09
3.44E-09
res: 1.14E-09 2.38E-09 9.70E-08 1.10E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.50E-12 5.21E-13 3.48E-13 1.70E-10 8.58E-12 7.52E-10 7.92E-13
6.16E-10
res: 6.21E-12 1.05E-09 6.46E-08 4.92E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 398
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0269E+00 -1.0230E+00 -1.0163E+00 -5.5912E-01 -5.5609E-01 -5.4663E-01
-5.4006E-01 -5.1016E-01 -5.0560E-01 -4.9722E-01 -4.7606E-01 -4.7522E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 5.39E-10 2.79E-10 2.79E-10 5.98E-09 5.90E-09 3.66E-09 1.90E-10
1.71E-10
res: 1.93E-10 3.81E-09 4.04E-09 5.88E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.85E-12 1.54E-13 1.37E-13 8.79E-10 1.01E-09 5.35E-13 8.53E-15
6.15E-13
res: 7.73E-13 1.05E-12 6.61E-10 6.21E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 399
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6227E-01 -5.6227E-01 -5.5839E-01
-5.4332E-01 -5.3817E-01 -5.0669E-01 -4.8879E-01 -4.7770E-01 -4.7770E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.74E-10 2.74E-10 2.74E-10 3.81E-09 3.81E-09 3.81E-09 1.97E-10
1.97E-10
res: 1.27E-11 3.92E-09 3.91E-09 1.88E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 5.94E-14 5.52E-14 5.89E-14 1.84E-13 2.08E-13 3.08E-13 8.90E-15
8.91E-15
res: 4.96E-14 2.83E-13 6.62E-13 1.18E-08
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 400
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7060E-01 -5.7060E-01 -5.7060E-01
-5.4324E-01 -5.4324E-01 -5.3447E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
,Min el dens= 3.0203E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0756E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.9469411104613341E-005
ETOT 40 -49.669114159894 -2.586E-06 4.947E-05 1.572E-03 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371257E-01 hartree
findmin : lambda_predict 6.3345E-01 etotal_predict -4.9669114172E+01
scfcge: actual 40-13-2 6.9105E-01 -4.966911415989E+01 6.5475E-04
scfcge: predict 6.3345E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 40-14-0 0.0000E+00 -4.966911415989E+01 6.5475E-04
ITER STEP NUMBER 41
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 41
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.08E-11 5.39E-12 4.43E-12 6.70E-10 6.45E-10 7.38E-10 1.62E-09
2.50E-09
res: 6.08E-09 7.61E-12 7.60E-12 7.60E-12
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 4.01E-14 3.06E-14 2.11E-14 5.32E-11 4.87E-11 4.57E-11 1.88E-10
2.25E-10
res: 1.98E-10 2.64E-14 7.17E-15 7.87E-15
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 401
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5160E-01 -5.5160E-01 -5.5160E-01
-4.7497E-01 -4.7497E-01 -4.7497E-01 -4.6963E-01 -4.6963E-01 -4.6963E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.59E-11 6.48E-12 1.33E-11 3.68E-10 3.59E-10 2.16E-10 1.35E-09
3.30E-09
res: 9.89E-08 1.08E-09 1.09E-06 1.46E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.04E-13 3.51E-14 1.06E-13 1.23E-10 1.20E-10 1.77E-10 6.78E-10
3.38E-10
res: 8.06E-08 1.97E-09 1.25E-06 1.02E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 402
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4863E-01 -5.4863E-01 -5.4818E-01
-5.0545E-01 -4.7880E-01 -4.7880E-01 -4.7207E-01 -4.7200E-01 -4.7132E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.27E-11 6.61E-12 7.90E-12 2.65E-10 2.79E-10 9.93E-11 2.68E-10
6.03E-09
res: 8.29E-09 3.34E-12 1.53E-10 1.18E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 6.58E-14 2.90E-14 1.99E-14 2.13E-15 4.24E-13 6.72E-13 1.15E-14
4.95E-10
res: 5.19E-10 3.53E-13 1.13E-09 4.65E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 403
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4525E-01 -5.4525E-01
-5.3130E-01 -4.8478E-01 -4.8478E-01 -4.8159E-01 -4.7301E-01 -4.7230E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.78E-11 1.48E-11 1.45E-11 1.57E-09 3.10E-10 3.25E-10 4.48E-10
9.97E-10
res: 3.65E-10 8.99E-08 8.98E-11 9.79E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
res: 9.79E-14 1.08E-13 5.87E-14 3.04E-11 1.02E-10 5.99E-11 4.83E-10
7.12E-10
res: 1.90E-10 7.00E-08 2.89E-10 4.92E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 404
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5198E-01 -5.4502E-01 -5.4483E-01
-5.0828E-01 -5.0701E-01 -4.8841E-01 -4.7905E-01 -4.7817E-01 -4.6976E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.81E-11 1.65E-11 1.00E-11 2.32E-10 2.47E-10 1.90E-10 2.08E-10
1.19E-09
res: 8.53E-11 1.09E-08 5.25E-08 1.03E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.19E-13 9.84E-14 2.25E-14 5.35E-11 3.95E-13 1.21E-13 1.50E-11
6.88E-10
res: 3.54E-12 3.69E-09 3.54E-08 4.71E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 405
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4901E-01 -5.4079E-01
-5.3718E-01 -5.0865E-01 -5.0175E-01 -4.8527E-01 -4.7866E-01 -4.6728E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.33E-11 1.21E-11 1.21E-11 1.04E-09 8.59E-10 2.81E-12 6.36E-12
3.14E-13
res: 1.20E-11 2.19E-11 2.18E-11 1.97E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 7.91E-14 5.04E-14 5.20E-14 7.28E-12 1.02E-11 9.13E-17 5.47E-14
1.97E-16
res: 1.85E-14 1.17E-13 1.15E-13 8.34E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 406
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5177E-01 -5.5177E-01 -5.4340E-01
-5.3815E-01 -5.3526E-01 -5.1410E-01 -4.8607E-01 -4.8607E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.94E-11 1.29E-11 1.29E-11 3.08E-10 3.01E-10 4.41E-11 5.07E-10
4.84E-10
res: 3.46E-11 1.30E-08 6.18E-10 4.61E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 5.04E-14 5.86E-14 6.32E-14 2.38E-11 4.17E-11 4.27E-14 4.71E-10
5.14E-10
res: 2.34E-13 1.16E-08 9.03E-10 1.28E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 407
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5554E-01 -5.5554E-01 -5.3832E-01
-5.0937E-01 -5.0937E-01 -5.0850E-01 -4.9134E-01 -4.7807E-01 -4.7807E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.01E-11 1.08E-11 9.72E-12 4.32E-10 3.65E-10 2.89E-10 5.30E-11
4.56E-10
res: 2.55E-11 2.73E-10 6.27E-08 6.93E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 8.12E-14 8.06E-14 2.14E-14 6.02E-12 1.06E-12 8.97E-14 4.79E-14
5.92E-10
res: 2.27E-12 3.26E-12 4.53E-08 3.14E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 408
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0269E+00 -1.0229E+00 -1.0162E+00 -5.5913E-01 -5.5610E-01 -5.4664E-01
-5.4005E-01 -5.1015E-01 -5.0559E-01 -4.9720E-01 -4.7605E-01 -4.7521E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.49E-11 9.51E-12 9.41E-12 4.01E-10 3.93E-10 4.38E-10 2.82E-12
6.96E-12
res: 1.06E-11 4.53E-10 4.83E-10 1.23E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 9.78E-14 2.01E-14 2.20E-14 3.29E-13 6.85E-13 5.06E-15 1.03E-16
5.46E-14
res: 6.28E-14 1.07E-12 5.99E-10 3.02E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 409
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6228E-01 -5.6228E-01 -5.5840E-01
-5.4331E-01 -5.3816E-01 -5.0668E-01 -4.8878E-01 -4.7769E-01 -4.7769E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 6.57E-12 6.55E-12 6.56E-12 4.62E-10 4.62E-10 4.62E-10 2.84E-12
2.84E-12
res: 2.93E-12 4.85E-10 4.85E-10 8.08E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.95E-14 1.92E-14 1.63E-14 4.23E-15 1.40E-15 1.84E-14 1.30E-16
1.30E-16
res: 2.36E-16 2.64E-13 1.24E-12 8.82E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 410
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7061E-01 -5.7061E-01 -5.7061E-01
-5.4323E-01 -5.4323E-01 -5.3446E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
,Min el dens= 3.0190E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0757E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.9183486763858326E-005
ETOT 41 -49.669115978291 -1.818E-06 4.918E-05 4.837E-04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371320E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 41-14-off 2.4211E-01 -4.966911597829E+01 1.8723E-04, end=2
ITER STEP NUMBER 42
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 42
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 4.67E-12 2.46E-12 2.45E-12 4.71E-09 4.90E-09 4.87E-09 1.31E-09
1.31E-09
res: 1.15E-09 3.37E-13 3.16E-13 3.17E-13
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 3.44E-14 5.31E-15 4.31E-15 6.11E-12 7.34E-12 8.98E-12 2.03E-10
2.00E-10
res: 2.42E-10 1.83E-13 1.03E-13 1.05E-13
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 411
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5164E-01 -5.5164E-01 -5.5164E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.21E-11 2.96E-12 4.36E-12 3.62E-09 3.78E-09 5.44E-09 5.89E-10
3.72E-10
res: 7.11E-08 6.62E-10 9.94E-07 1.31E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 2.85E-13 4.83E-15 1.37E-14 7.89E-12 9.39E-12 9.90E-11 5.59E-13
1.64E-10
res: 6.05E-08 9.20E-10 1.14E-06 9.14E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 412
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0295E+00 -1.0240E+00 -5.4867E-01 -5.4867E-01 -5.4822E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7199E-01 -4.7130E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.21E-11 2.83E-12 3.95E-12 1.66E-09 7.13E-10 7.91E-09 1.66E-09
2.58E-11
res: 2.59E-11 2.09E-12 1.22E-10 7.93E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 6.40E-15 3.63E-15 8.29E-15 1.67E-14 5.21E-12 2.55E-10 6.81E-14
1.56E-10
res: 1.56E-10 2.05E-13 1.01E-09 3.23E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 413
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4529E-01 -5.4529E-01
-5.3131E-01 -4.8476E-01 -4.8476E-01 -4.8157E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.24E-11 4.76E-12 8.33E-12 6.30E-09 2.85E-09 8.40E-10 3.53E-10
5.91E-10
res: 4.33E-10 6.67E-08 3.52E-11 9.64E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
res: 2.29E-14 7.55E-15 9.70E-14 2.93E-11 1.00E-11 3.74E-11 2.69E-10
5.87E-10
res: 4.48E-13 5.52E-08 1.84E-10 4.77E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 414
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5202E-01 -5.4507E-01 -5.4487E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7815E-01 -4.7012E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.29E-11 8.95E-12 8.93E-12 4.10E-09 3.40E-09 4.81E-10 2.05E-09
1.21E-10
res: 2.40E-10 1.62E-09 3.57E-08 9.79E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.99E-13 6.95E-14 4.52E-14 7.77E-11 1.38E-11 5.48E-14 8.28E-11
2.18E-10
res: 5.98E-11 1.78E-09 2.49E-08 4.45E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 415
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5006E-01 -5.4906E-01 -5.4084E-01
-5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8525E-01 -4.7865E-01 -4.6727E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.46E-12 1.36E-11 1.36E-11 7.10E-09 6.86E-09 3.76E-12 3.54E-12
1.68E-12
res: 4.60E-12 4.85E-12 4.84E-12 1.44E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 1.27E-14 2.05E-13 2.05E-13 1.21E-11 1.04E-11 6.21E-17 4.04E-14
6.37E-16
res: 6.04E-14 1.33E-13 1.36E-13 6.15E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 416
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5181E-01 -5.5181E-01 -5.4337E-01
-5.3812E-01 -5.3531E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.6997E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.39E-11 5.71E-12 5.70E-12 4.61E-09 4.89E-09 1.44E-10 1.44E-10
1.32E-10
res: 3.83E-11 6.04E-09 7.05E-10 2.73E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 1.59E-14 2.81E-14 2.80E-14 2.63E-11 2.62E-11 5.43E-14 1.68E-13
5.36E-13
res: 5.17E-14 5.97E-09 8.19E-10 6.48E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 417
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5558E-01 -5.5558E-01 -5.3837E-01
-5.0934E-01 -5.0934E-01 -5.0847E-01 -4.9132E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.35E-11 3.20E-12 8.59E-12 1.13E-09 1.10E-09 2.60E-09 2.74E-10
6.44E-11
res: 9.60E-11 8.16E-10 4.34E-08 4.43E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.06E-14 2.09E-14 2.11E-14 4.98E-12 2.91E-13 1.41E-11 2.80E-14
2.40E-10
res: 2.32E-13 9.97E-11 3.21E-08 2.01E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 418
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5917E-01 -5.5614E-01 -5.4668E-01
-5.4003E-01 -5.1012E-01 -5.0556E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 3.79E-12 8.39E-12 8.39E-12 2.81E-09 2.82E-09 1.14E-09 4.00E-12
3.73E-12
res: 4.62E-12 1.15E-09 1.21E-09 1.21E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.22E-14 4.18E-14 4.25E-14 3.35E-12 4.73E-12 2.76E-14 5.55E-17
4.10E-14
res: 4.87E-14 4.59E-13 7.55E-11 2.23E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 419
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6231E-01 -5.6231E-01 -5.5843E-01
-5.4328E-01 -5.3813E-01 -5.0665E-01 -4.8879E-01 -4.7769E-01 -4.7769E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 3.13E-12 3.13E-12 3.13E-12 1.20E-09 1.20E-09 1.20E-09 4.23E-12
4.23E-12
res: 1.87E-12 1.21E-09 1.21E-09 5.54E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 7.67E-15 7.79E-15 1.00E-14 1.11E-15 4.69E-16 1.32E-15 4.92E-17
4.93E-17
res: 7.16E-17 5.06E-13 4.30E-13 6.54E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 420
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7064E-01 -5.7064E-01 -5.7064E-01
-5.4320E-01 -5.4320E-01 -5.3443E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
,Min el dens= 3.0186E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0757E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.7655549738242860E-005
ETOT 42 -49.669117423351 -1.445E-06 4.766E-05 1.040E-03 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371250E-01 hartree
findmin : lambda_predict 3.4866E-01 etotal_predict -4.9669117451E+01
scfcge: actual 42-14-1 4.9900E-01 -4.966911742335E+01 3.1641E-04
scfcge: predict 3.4866E-01 not close enough => continue minim.
ITER STEP NUMBER 43
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 43
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.59E-13 6.04E-13 6.17E-13 8.61E-10 8.60E-10 8.65E-10 1.47E-10
1.50E-10
res: 1.54E-10 1.44E-12 1.45E-12 1.45E-12
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 3.96E-15 1.98E-15 1.74E-15 1.34E-12 1.39E-12 1.49E-12 1.51E-11
1.22E-11
res: 2.30E-11 5.07E-15 2.51E-16 3.32E-16
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 421
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5162E-01 -5.5162E-01 -5.5162E-01
-4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6962E-01 -4.6962E-01 -4.6962E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.26E-12 8.39E-13 1.67E-12 6.04E-10 6.20E-10 6.16E-10 1.83E-10
8.34E-11
res: 5.32E-08 2.25E-10 9.14E-07 1.19E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 4.24E-14 1.78E-15 9.68E-15 1.11E-12 1.57E-12 1.22E-11 3.40E-11
9.21E-12
res: 4.51E-08 3.82E-10 1.04E-06 8.33E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 422
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4865E-01 -5.4865E-01 -5.4820E-01
-5.0544E-01 -4.7879E-01 -4.7879E-01 -4.7207E-01 -4.7201E-01 -4.7132E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 6.48E-12 8.39E-13 8.56E-13 2.95E-10 2.11E-10 1.25E-09 2.96E-10
1.74E-11
res: 2.02E-11 9.37E-13 1.21E-10 5.46E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 8.90E-15 1.23E-15 1.43E-15 1.27E-15 2.66E-12 2.62E-11 1.52E-14
7.58E-12
res: 5.84E-12 1.11E-13 4.78E-10 2.15E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 423
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4527E-01 -5.4527E-01
-5.3131E-01 -4.8477E-01 -4.8477E-01 -4.8159E-01 -4.7300E-01 -4.7230E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 3.76E-12 1.96E-12 2.85E-12 1.12E-09 3.69E-10 1.57E-10 1.08E-10
1.26E-10
res: 1.05E-10 5.41E-08 2.42E-11 9.24E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.70E-01
res: 1.31E-14 9.08E-15 1.74E-14 1.92E-11 2.75E-12 1.97E-12 2.09E-11
5.87E-11
res: 1.22E-11 4.37E-08 8.69E-11 4.51E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 424
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5200E-01 -5.4505E-01 -5.4485E-01
-5.0827E-01 -5.0700E-01 -4.8841E-01 -4.7904E-01 -4.7817E-01 -4.7050E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.96E-12 2.96E-12 2.15E-12 4.63E-10 6.14E-10 1.15E-10 2.26E-10
4.70E-11
res: 3.84E-11 8.57E-10 2.48E-08 9.23E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 3.65E-14 1.33E-14 6.05E-15 1.36E-11 3.00E-12 1.14E-14 1.58E-11
1.05E-11
res: 1.18E-12 5.03E-10 1.68E-08 4.19E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 425
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5005E-01 -5.4904E-01 -5.4082E-01
-5.3717E-01 -5.0863E-01 -5.0175E-01 -4.8527E-01 -4.7866E-01 -4.6729E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.46E-12 3.42E-12 3.41E-12 1.48E-09 1.48E-09 4.37E-13 1.43E-12
3.12E-13
res: 3.08E-12 4.29E-12 4.31E-12 1.07E-06
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 1.16E-14 5.33E-14 5.10E-14 3.48E-12 3.51E-12 8.33E-18 1.80E-14
1.93E-16
res: 9.79E-15 5.10E-14 5.27E-14 4.55E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 426
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5179E-01 -5.5179E-01 -5.4338E-01
-5.3814E-01 -5.3529E-01 -5.1410E-01 -4.8607E-01 -4.8607E-01 -4.6999E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 4.00E-12 1.99E-12 1.99E-12 7.79E-10 7.34E-10 3.11E-11 3.37E-11
3.58E-11
res: 2.10E-12 2.84E-09 1.39E-10 1.17E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 2.92E-15 8.09E-15 7.87E-15 6.75E-12 7.94E-12 1.44E-14 1.87E-11
1.95E-11
res: 6.02E-14 2.56E-09 9.30E-12 3.14E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 427
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5556E-01 -5.5556E-01 -5.3835E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9134E-01 -4.7807E-01 -4.7807E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 4.11E-12 1.11E-12 2.03E-12 2.60E-10 2.44E-10 4.31E-10 4.86E-11
5.52E-12
res: 1.78E-11 1.36E-10 2.88E-08 2.88E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.05E-14 6.49E-15 2.62E-15 1.26E-12 1.19E-14 1.35E-11 8.91E-15
6.55E-12
res: 2.15E-13 2.53E-12 2.11E-08 1.29E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 428
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5915E-01 -5.5612E-01 -5.4667E-01
-5.4004E-01 -5.1013E-01 -5.0558E-01 -4.9720E-01 -4.7606E-01 -4.7521E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.38E-12 1.96E-12 1.97E-12 5.61E-10 5.20E-10 2.71E-10 4.21E-13
1.48E-12
res: 2.06E-12 2.76E-10 2.45E-10 2.83E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.08E-14 5.25E-15 4.70E-15 5.81E-12 5.59E-12 4.33E-16 8.55E-17
1.73E-14
res: 1.85E-14 2.92E-13 7.46E-12 2.97E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 429
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6230E-01 -5.6230E-01 -5.5842E-01
-5.4330E-01 -5.3815E-01 -5.0666E-01 -4.8879E-01 -4.7769E-01 -4.7769E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 4.14E-13 4.14E-13 4.14E-13 2.86E-10 2.86E-10 2.86E-10 4.06E-13
4.06E-13
res: 6.25E-13 2.92E-10 2.92E-10 2.88E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.74E-15 1.71E-15 1.31E-15 3.34E-16 1.89E-16 6.55E-16 7.68E-17
7.69E-17
res: 5.66E-17 4.14E-13 2.28E-13 3.01E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 430
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7063E-01 -5.7063E-01 -5.7063E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
,Min el dens= 3.0179E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0758E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.5079523784482109E-005
ETOT 43 -49.669118744336 -1.321E-06 4.508E-05 1.546E-04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371235E-01 hartree
findmin : lambda_predict 2.9670E-01 etotal_predict -4.9669118748E+01
scfcge: actual 43-14-2 3.4866E-01 -4.966911874434E+01 6.7159E-05
scfcge: predict 2.9670E-01 not close enough => continue minim.
ITER STEP NUMBER 44
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 44
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 9.24E-14 7.54E-14 7.40E-14 1.76E-10 1.67E-10 1.74E-10 2.23E-11
2.11E-11
res: 1.97E-11 1.76E-13 1.74E-13 1.74E-13
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 4.77E-16 2.64E-16 1.99E-16 1.79E-13 2.07E-13 1.58E-13 4.94E-12
8.16E-12
res: 2.69E-11 5.75E-15 6.30E-16 6.66E-16
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 431
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5162E-01 -5.5162E-01 -5.5162E-01
-4.7497E-01 -4.7497E-01 -4.7497E-01 -4.6963E-01 -4.6963E-01 -4.6963E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.98E-13 1.02E-13 2.07E-13 1.47E-10 1.66E-10 3.03E-10 6.74E-11
1.67E-11
res: 3.97E-08 8.66E-11 8.41E-07 1.08E-07
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.25E-14 2.01E-16 1.46E-15 2.66E-13 2.59E-13 2.66E-12 3.30E-11
6.12E-12
res: 3.39E-08 2.01E-10 9.54E-07 7.57E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 432
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4865E-01 -5.4865E-01 -5.4820E-01
-5.0544E-01 -4.7879E-01 -4.7879E-01 -4.7207E-01 -4.7202E-01 -4.7132E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 7.79E-13 1.01E-13 1.03E-13 3.53E-11 2.57E-11 5.14E-10 3.53E-11
2.30E-12
res: 2.69E-12 1.52E-13 1.04E-10 3.75E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 1.05E-15 1.36E-16 1.73E-16 1.76E-16 3.25E-13 4.49E-12 1.82E-15
1.17E-11
res: 7.07E-12 1.00E-13 3.68E-10 1.47E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 433
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4527E-01 -5.4527E-01
-5.3130E-01 -4.8477E-01 -4.8477E-01 -4.8159E-01 -4.7301E-01 -4.7231E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.54E-13 2.41E-13 3.50E-13 3.38E-10 1.38E-10 2.87E-11 4.00E-11
2.57E-11
res: 1.75E-11 4.33E-08 1.36E-11 8.66E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
res: 2.23E-15 1.22E-15 4.06E-15 1.24E-12 5.83E-13 1.03E-12 1.68E-11
1.88E-11
res: 1.29E-11 3.47E-08 5.28E-11 4.17E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 434
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5200E-01 -5.4504E-01 -5.4485E-01
-5.0827E-01 -5.0700E-01 -4.8841E-01 -4.7905E-01 -4.7817E-01 -4.7085E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 4.83E-13 3.76E-13 2.56E-13 1.79E-10 1.61E-10 1.37E-11 6.42E-11
1.44E-11
res: 5.06E-12 4.90E-10 1.72E-08 8.73E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 9.51E-15 4.06E-15 3.27E-15 5.77E-12 7.85E-13 9.26E-15 1.33E-11
9.64E-12
res: 1.10E-12 2.37E-10 1.16E-08 3.97E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 435
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5005E-01 -5.4903E-01 -5.4081E-01
-5.3718E-01 -5.0863E-01 -5.0175E-01 -4.8527E-01 -4.7866E-01 -4.6729E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.78E-13 4.05E-13 4.09E-13 2.73E-10 2.67E-10 5.22E-14 1.72E-13
3.74E-14
res: 3.79E-13 6.00E-13 6.07E-13 7.92E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 1.53E-15 6.67E-15 7.82E-15 5.50E-13 4.45E-13 1.26E-17 2.16E-15
2.35E-17
res: 1.28E-15 4.49E-14 4.43E-14 3.36E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 436
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5179E-01 -5.5179E-01 -5.4338E-01
-5.3814E-01 -5.3528E-01 -5.1410E-01 -4.8607E-01 -4.8607E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 4.80E-13 2.44E-13 2.44E-13 2.03E-10 2.18E-10 3.72E-12 7.23E-12
7.97E-12
res: 2.56E-13 1.36E-09 4.77E-11 5.38E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 3.51E-16 1.55E-15 1.60E-15 7.53E-13 6.46E-13 3.66E-15 1.31E-11
1.48E-11
res: 7.65E-15 1.20E-09 2.23E-11 1.56E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 437
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5556E-01 -5.5556E-01 -5.3834E-01
-5.0936E-01 -5.0936E-01 -5.0849E-01 -4.9134E-01 -4.7808E-01 -4.7808E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 4.92E-13 1.41E-13 2.43E-13 3.22E-11 2.92E-11 1.84E-10 5.82E-12
1.50E-12
res: 2.14E-12 1.76E-11 1.95E-08 1.88E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.38E-15 1.40E-15 1.52E-15 4.07E-13 8.35E-15 5.26E-12 2.53E-15
4.57E-12
res: 2.18E-13 5.04E-12 1.43E-08 8.28E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 438
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0269E+00 -1.0229E+00 -1.0162E+00 -5.5915E-01 -5.5612E-01 -5.4666E-01
-5.4004E-01 -5.1013E-01 -5.0558E-01 -4.9720E-01 -4.7606E-01 -4.7521E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.69E-13 2.34E-13 2.33E-13 1.20E-10 1.14E-10 3.24E-11 5.03E-14
1.81E-13
res: 2.51E-13 3.32E-11 6.05E-11 6.48E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.40E-15 3.13E-15 2.89E-15 1.23E-12 1.09E-12 1.38E-16 1.06E-17
2.11E-15
res: 2.31E-15 2.31E-13 1.69E-11 9.01E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 439
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0248E+00 -1.0162E+00 -1.0162E+00 -5.6230E-01 -5.6230E-01 -5.5842E-01
-5.4330E-01 -5.3815E-01 -5.0667E-01 -4.8879E-01 -4.7769E-01 -4.7769E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 5.02E-14 5.02E-14 5.03E-14 3.41E-11 3.41E-11 3.41E-11 4.85E-14
4.85E-14
res: 7.47E-14 3.50E-11 3.49E-11 1.61E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.47E-16 1.54E-16 2.04E-16 1.46E-16 3.41E-17 4.48E-16 9.60E-18
9.63E-18
res: 7.05E-18 8.06E-13 2.66E-13 1.74E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 440
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7063E-01 -5.7063E-01 -5.7063E-01
-5.4321E-01 -5.4321E-01 -5.3445E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
,Min el dens= 3.0172E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0758E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.1680903015820228E-005
ETOT 44 -49.669119869789 -1.125E-06 4.168E-05 9.561E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371214E-01 hartree
findmin : lambda_predict 3.0233E-01 etotal_predict -4.9669119870E+01
scfcge: actual 44-14-3 2.9670E-01 -4.966911986979E+01 5.4087E-05
scfcge: predict 3.0233E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 44-15-0 0.0000E+00 -4.966911986979E+01 5.4087E-05
ITER STEP NUMBER 45
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 45
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 6.97E-13 3.06E-13 3.08E-13 2.00E-11 2.11E-11 1.99E-11 3.50E-11
4.64E-11
res: 7.66E-11 5.47E-14 5.75E-14 5.74E-14
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 2.89E-15 9.02E-16 9.59E-16 1.78E-13 1.60E-13 1.55E-13 8.15E-12
7.80E-12
res: 6.51E-12 4.30E-15 1.17E-15 1.25E-15
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 441
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0400E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6962E-01 -4.6962E-01 -4.6962E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 9.19E-13 4.27E-13 9.64E-13 9.62E-12 1.08E-11 5.93E-12 6.06E-11
8.16E-11
res: 3.03E-08 4.99E-11 7.73E-07 9.80E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 7.01E-15 8.82E-16 6.73E-15 1.38E-12 1.32E-12 2.49E-12 2.83E-12
1.16E-11
res: 2.57E-08 1.15E-10 8.72E-07 6.87E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 442
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0544E-01 -4.7879E-01 -4.7879E-01 -4.7206E-01 -4.7201E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.16E-12 4.65E-13 5.03E-13 6.62E-13 3.67E-12 1.26E-11 7.54E-13
9.37E-11
res: 1.12E-10 2.87E-13 9.24E-11 2.56E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 2.81E-15 6.45E-16 1.40E-15 6.27E-16 5.43E-14 2.12E-12 4.71E-16
1.08E-11
res: 1.21E-11 1.60E-14 4.63E-10 1.02E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 443
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8477E-01 -4.8477E-01 -4.8158E-01 -4.7300E-01 -4.7230E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.03E-12 1.06E-12 9.74E-13 1.25E-11 4.77E-12 3.13E-12 8.70E-12
1.67E-11
res: 6.88E-12 3.49E-08 1.01E-11 7.94E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
res: 7.15E-15 6.57E-15 3.70E-15 1.22E-12 1.17E-12 6.60E-14 4.29E-12
1.60E-11
res: 8.45E-12 2.73E-08 3.44E-11 3.77E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 444
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5200E-01 -5.4504E-01 -5.4484E-01
-5.0827E-01 -5.0700E-01 -4.8841E-01 -4.7904E-01 -4.7817E-01 -4.7115E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.07E-12 1.11E-12 5.60E-13 1.20E-12 4.86E-12 2.30E-12 7.83E-13
1.54E-11
res: 1.72E-12 4.12E-10 1.18E-08 8.25E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 7.17E-15 6.69E-15 1.54E-15 5.83E-13 1.31E-12 1.65E-15 1.07E-13
5.47E-12
res: 1.04E-13 2.17E-10 8.16E-09 3.76E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 445
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5005E-01 -5.4903E-01 -5.4081E-01
-5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7866E-01 -4.6729E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.33E-13 6.19E-13 6.20E-13 2.19E-11 2.49E-11 2.75E-13 5.70E-13
3.31E-15
res: 9.61E-13 1.29E-12 1.35E-12 5.86E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 5.03E-15 2.47E-15 2.47E-15 4.60E-14 7.90E-14 6.98E-18 3.52E-15
5.52E-18
res: 4.90E-15 1.37E-14 1.55E-14 2.49E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 446
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5179E-01 -5.5179E-01 -5.4338E-01
-5.3814E-01 -5.3528E-01 -5.1409E-01 -4.8607E-01 -4.8607E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.10E-12 9.16E-13 9.16E-13 7.07E-12 7.67E-12 5.43E-13 3.20E-12
3.69E-12
res: 3.60E-12 6.47E-10 8.97E-12 2.59E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 3.31E-15 3.63E-15 3.57E-15 1.90E-12 1.98E-12 1.86E-15 3.23E-12
3.43E-12
res: 1.59E-14 6.08E-10 4.42E-12 7.71E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 447
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5556E-01 -5.5556E-01 -5.3834E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7807E-01 -4.7807E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.20E-12 8.52E-13 5.42E-13 5.15E-12 4.47E-12 3.00E-12 9.82E-13
2.83E-12
res: 1.03E-12 3.64E-12 1.33E-08 1.23E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 5.56E-15 3.97E-15 1.46E-15 2.43E-15 2.73E-15 3.04E-13 1.98E-15
4.97E-12
res: 1.73E-14 8.63E-14 9.96E-09 5.39E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 448
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5915E-01 -5.5612E-01 -5.4666E-01
-5.4004E-01 -5.1013E-01 -5.0558E-01 -4.9720E-01 -4.7605E-01 -4.7521E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.10E-12 5.33E-13 5.33E-13 5.57E-12 5.29E-12 5.33E-12 2.84E-13
6.37E-13
res: 8.86E-13 5.61E-12 8.50E-12 2.10E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 7.42E-15 1.42E-15 1.44E-15 1.62E-12 1.55E-12 2.28E-15 7.15E-18
3.47E-15
res: 4.85E-15 8.48E-14 8.38E-12 2.50E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 449
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4330E-01 -5.3815E-01 -5.0667E-01 -4.8878E-01 -4.7769E-01 -4.7769E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 4.43E-13 4.43E-13 4.43E-13 5.62E-12 5.62E-12 5.63E-12 2.92E-13
2.92E-13
res: 2.73E-13 6.37E-12 5.99E-12 9.08E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 6.77E-16 6.55E-16 5.24E-16 3.94E-16 1.63E-16 5.65E-16 5.58E-18
5.59E-18
res: 2.20E-17 1.15E-13 4.76E-14 1.15E-09
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 450
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7442E-01 -4.7442E-01 -4.7442E-01
,Min el dens= 3.0169E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 3.7721703138830967E-005
ETOT 45 -49.669120870775 -1.001E-06 3.772E-05 4.482E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371233E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 45-15-off 2.4541E-01 -4.966912087077E+01 2.5689E-05, end=2
ITER STEP NUMBER 46
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 46
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.02E-12 4.44E-13 4.42E-13 3.62E-11 4.18E-11 4.11E-11 6.31E-11
6.87E-11
res: 8.52E-11 8.38E-14 8.51E-14 8.52E-14
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 4.20E-15 1.35E-15 1.16E-15 3.55E-13 2.59E-13 2.71E-13 2.02E-11
2.13E-11
res: 2.00E-11 1.20E-15 1.89E-16 1.90E-16
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 451
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.33E-12 6.19E-13 1.40E-12 2.47E-11 2.50E-11 3.58E-11 5.77E-12
1.10E-10
res: 2.33E-08 3.92E-11 7.10E-07 8.92E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.27E-14 1.16E-15 1.01E-14 3.42E-12 3.38E-12 4.81E-12 1.13E-11
2.76E-11
res: 1.96E-08 8.19E-11 7.97E-07 6.24E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 452
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0544E-01 -4.7878E-01 -4.7878E-01 -4.7206E-01 -4.7201E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.67E-12 6.74E-13 7.34E-13 8.09E-13 4.49E-12 3.92E-11 9.45E-13
1.54E-10
res: 1.61E-10 3.73E-13 8.36E-11 1.75E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 5.24E-15 8.86E-16 2.05E-15 9.32E-16 3.02E-14 2.29E-12 6.65E-16
3.22E-11
res: 3.13E-11 4.68E-15 5.90E-10 7.14E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 453
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.49E-12 1.54E-12 1.41E-12 4.16E-11 1.79E-11 4.04E-12 3.22E-12
1.36E-11
res: 6.52E-12 2.78E-08 8.98E-12 7.14E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
res: 1.06E-14 9.83E-15 4.70E-15 1.89E-12 3.38E-12 1.89E-13 5.00E-12
2.67E-11
res: 9.59E-13 2.13E-08 2.75E-11 3.35E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 454
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0700E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7143E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.54E-12 1.58E-12 8.06E-13 8.51E-12 1.44E-11 3.02E-12 3.48E-12
9.94E-12
res: 2.72E-12 4.31E-10 8.04E-09 7.81E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.05E-14 9.72E-15 2.34E-15 4.60E-12 3.68E-12 7.37E-16 4.71E-12
1.66E-11
res: 2.17E-12 2.83E-10 5.82E-09 3.56E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 455
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4081E-01
-5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6728E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.36E-12 8.86E-13 8.87E-13 4.07E-11 4.35E-11 4.01E-13 8.28E-13
5.30E-15
res: 1.39E-12 1.97E-12 1.99E-12 4.34E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 7.38E-15 3.71E-15 4.23E-15 8.62E-14 9.25E-14 1.02E-17 5.05E-15
7.29E-18
res: 7.02E-15 1.16E-14 1.26E-14 1.84E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 456
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
-5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.59E-12 1.33E-12 1.33E-12 2.09E-11 2.21E-11 7.18E-13 3.55E-12
3.63E-12
res: 5.31E-12 3.04E-10 5.39E-12 1.31E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 5.12E-15 4.88E-15 5.03E-15 4.01E-12 4.20E-12 1.53E-15 5.83E-12
6.21E-12
res: 2.28E-14 3.43E-10 2.80E-14 3.89E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 457
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3834E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.74E-12 1.24E-12 7.82E-13 6.80E-12 5.83E-12 9.13E-12 1.41E-12
4.14E-12
res: 1.38E-12 5.44E-12 9.10E-09 8.12E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 8.19E-15 6.87E-15 2.15E-15 1.92E-13 3.37E-15 2.99E-12 2.58E-15
1.02E-11
res: 1.50E-14 5.02E-12 7.02E-09 3.53E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 458
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4004E-01 -5.1013E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.60E-12 7.69E-13 7.69E-13 1.11E-11 1.04E-11 7.02E-12 4.14E-13
9.27E-13
res: 1.29E-12 7.34E-12 8.55E-12 1.30E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.09E-14 1.88E-15 9.85E-16 4.31E-12 3.10E-12 3.42E-15 1.04E-17
4.98E-15
res: 6.97E-15 2.39E-14 1.07E-12 1.88E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 459
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 6.49E-13 6.49E-13 6.48E-13 7.39E-12 7.39E-12 7.39E-12 4.27E-13
4.27E-13
res: 3.93E-13 7.69E-12 7.71E-12 5.12E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.68E-15 1.69E-15 1.76E-15 5.33E-16 6.24E-16 6.62E-16 8.06E-18
8.06E-18
res: 3.17E-17 4.44E-14 2.39E-14 7.96E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 460
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0167E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 3.3490742441560352E-005
ETOT 46 -49.669121762368 -8.916E-07 3.349E-05 1.327E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371272E-01 hartree
findmin : lambda_predict 5.4345E-01 etotal_predict -4.9669121762E+01
scfcge: actual 46-15-1 5.4344E-01 -4.966912176237E+01 7.9831E-06
scfcge: predict 5.4345E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 46-16-0 0.0000E+00 -4.966912176237E+01 7.9831E-06
ITER STEP NUMBER 47
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 47
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.96E-14 1.03E-14 9.44E-15 3.62E-13 4.51E-13 4.36E-13 3.40E-11
3.16E-11
res: 4.56E-11 9.76E-16 8.81E-16 8.80E-16
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 1.93E-16 4.12E-17 3.69E-17 7.84E-14 5.99E-14 7.74E-14 8.35E-12
6.87E-12
res: 6.79E-12 1.43E-15 1.33E-15 1.35E-15
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 461
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.63E-14 9.64E-15 1.91E-14 4.94E-13 4.61E-13 3.83E-13 1.75E-12
3.95E-11
res: 1.75E-08 1.82E-11 6.51E-07 8.15E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 2.28E-16 3.38E-17 1.33E-16 2.28E-13 1.96E-13 3.52E-13 2.53E-12
9.99E-12
res: 1.47E-08 4.14E-11 7.28E-07 5.69E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 462
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7206E-01 -4.7201E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.17E-14 9.59E-15 1.92E-14 4.97E-13 3.87E-13 1.55E-13 4.94E-13
3.80E-11
res: 4.03E-11 2.97E-15 7.76E-11 1.21E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 4.49E-17 1.27E-17 6.94E-17 1.27E-16 5.67E-16 1.25E-14 1.52E-16
1.12E-11
res: 1.02E-11 7.83E-14 5.53E-10 4.92E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 463
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.32E-14 2.21E-14 1.54E-14 2.05E-13 6.62E-13 3.33E-13 3.02E-13
2.40E-12
res: 7.13E-13 2.16E-08 3.79E-12 6.30E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
res: 9.01E-17 7.53E-17 5.99E-17 1.04E-13 4.45E-13 1.40E-15 3.31E-13
5.33E-12
res: 5.94E-13 1.63E-08 1.38E-11 2.92E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 464
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0700E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7167E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.03E-14 1.68E-14 1.64E-14 6.38E-13 5.27E-13 2.65E-13 5.19E-13
1.81E-12
res: 1.30E-13 1.53E-10 5.59E-09 7.41E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 8.45E-17 6.45E-17 7.01E-17 9.35E-14 2.71E-13 4.80E-16 7.57E-16
3.50E-12
res: 6.68E-14 1.38E-10 4.05E-09 3.38E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 465
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6729E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.79E-14 1.43E-14 1.51E-14 1.73E-12 1.84E-12 2.03E-14 3.09E-14
5.02E-15
res: 3.82E-15 8.84E-15 9.82E-15 3.21E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 3.36E-17 5.96E-17 6.41E-17 4.96E-14 4.77E-14 8.35E-19 9.35E-17
6.44E-18
res: 2.47E-16 4.28E-14 5.55E-14 1.36E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 466
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
-5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.45E-14 1.38E-14 1.35E-14 6.38E-13 5.75E-13 8.03E-14 1.83E-13
1.77E-13
res: 1.41E-14 1.34E-10 5.56E-13 6.15E-11
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 9.47E-17 5.91E-17 5.70E-17 2.60E-13 2.58E-13 6.49E-16 2.56E-13
2.80E-13
res: 1.13E-16 1.57E-10 9.61E-14 1.89E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 467
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.18E-14 1.18E-14 1.42E-14 5.67E-13 5.20E-13 4.58E-13 1.12E-13
1.89E-13
res: 4.94E-14 3.28E-13 6.27E-09 5.39E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 5.84E-17 1.61E-16 6.06E-17 1.45E-15 4.97E-16 8.96E-14 7.45E-17
3.45E-13
res: 2.08E-14 4.77E-16 4.85E-09 2.33E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 468
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4004E-01 -5.1013E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.90E-14 1.19E-14 1.28E-14 6.79E-13 6.59E-13 5.95E-13 2.19E-14
3.24E-14
res: 2.61E-14 5.86E-13 7.71E-13 1.77E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 5.62E-17 2.63E-17 4.22E-17 2.03E-14 4.21E-14 3.36E-16 8.74E-19
9.56E-17
res: 1.17E-16 1.05E-13 4.95E-13 2.34E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 469
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.09E-14 1.09E-14 1.09E-14 6.20E-13 6.20E-13 6.20E-13 2.34E-14
2.34E-14
res: 1.04E-14 6.11E-13 6.06E-13 2.92E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 2.11E-17 2.11E-17 2.13E-17 1.98E-16 1.41E-16 3.02E-16 7.53E-19
7.55E-19
res: 1.68E-18 9.16E-14 6.45E-14 4.48E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 470
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0163E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.9242353248218704E-005
ETOT 47 -49.669122558568 -7.962E-07 2.924E-05 1.315E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371275E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 47-16-off 2.5791E-01 -4.966912255857E+01 5.7110E-06, end=4
scfcge:
ITER STEP NUMBER 48
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 48
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.80E-14 1.50E-14 1.49E-14 1.97E-12 2.24E-12 2.05E-12 2.89E-12
4.96E-12
res: 4.28E-12 1.48E-15 1.56E-15 1.56E-15
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 1.67E-16 4.00E-17 3.44E-17 4.68E-15 6.03E-15 5.82E-15 2.83E-12
1.83E-12
res: 1.71E-12 9.70E-17 7.70E-18 7.57E-18
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 471
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.70E-14 1.32E-14 4.36E-14 6.42E-13 7.53E-13 4.13E-13 2.68E-13
4.73E-12
res: 1.31E-08 8.77E-12 5.97E-07 7.44E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.83E-16 3.01E-17 2.12E-16 2.39E-14 1.43E-14 3.23E-14 2.92E-13
2.50E-12
res: 1.11E-08 2.20E-11 6.65E-07 5.18E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 472
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7206E-01 -4.7202E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.72E-14 1.13E-14 3.34E-14 7.69E-14 7.38E-14 1.10E-12 7.49E-14
3.15E-12
res: 2.94E-12 9.43E-15 7.36E-11 8.37E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 1.03E-16 3.10E-17 7.17E-17 3.80E-18 1.70E-15 7.36E-14 2.82E-17
2.21E-12
res: 1.94E-12 8.03E-15 5.05E-10 3.39E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 473
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4886E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 5.55E-14 4.89E-14 4.00E-14 1.44E-12 1.54E-13 6.95E-14 2.06E-14
3.97E-13
res: 3.82E-13 1.66E-08 2.42E-12 5.48E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
res: 1.60E-16 2.09E-16 5.88E-17 1.82E-14 5.05E-14 1.27E-14 3.74E-14
4.54E-13
res: 4.55E-13 1.24E-08 8.00E-12 2.52E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 474
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0700E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7189E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 5.21E-14 4.80E-14 3.31E-14 1.89E-13 1.54E-13 5.06E-14 2.32E-13
1.53E-13
res: 5.75E-14 5.76E-11 3.91E-09 7.04E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.41E-16 2.10E-16 6.30E-17 6.50E-14 3.76E-14 2.37E-16 5.74E-14
1.14E-13
res: 7.30E-15 5.24E-11 2.82E-09 3.21E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 475
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6729E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 4.66E-14 3.27E-14 3.27E-14 2.45E-12 2.43E-12 1.96E-14 1.95E-14
1.97E-16
res: 2.73E-14 5.50E-14 7.27E-14 2.37E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 7.15E-17 1.85E-17 3.98E-17 6.39E-15 6.62E-15 3.32E-19 4.19E-17
1.10E-18
res: 4.80E-17 2.08E-15 1.52E-15 1.00E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 476
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
-5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 6.74E-14 3.98E-14 3.98E-14 3.65E-13 4.19E-13 9.23E-15 6.99E-14
7.13E-14
res: 3.08E-13 6.31E-11 4.74E-13 3.01E-11
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 2.00E-16 7.88E-17 8.45E-17 5.51E-14 4.21E-14 4.10E-16 3.27E-14
2.91E-14
res: 1.48E-16 7.02E-11 5.30E-13 9.20E-11
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 477
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 6.55E-14 3.96E-14 3.28E-14 1.08E-13 1.12E-13 1.35E-13 6.22E-14
1.14E-13
res: 4.75E-14 9.58E-14 4.37E-09 3.60E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.86E-16 1.01E-16 5.36E-17 1.45E-14 1.16E-17 6.28E-14 6.65E-17
5.56E-14
res: 7.62E-16 5.46E-14 3.37E-09 1.54E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 478
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4004E-01 -5.1013E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 5.92E-14 3.25E-14 3.25E-14 1.42E-13 1.62E-13 1.05E-13 2.00E-14
2.19E-14
res: 2.88E-14 1.32E-13 3.91E-13 5.41E-13
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 2.26E-16 3.41E-17 3.20E-17 4.16E-14 5.19E-14 1.70E-17 2.98E-19
6.60E-17
res: 1.01E-16 1.24E-15 5.55E-13 6.06E-13
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 479
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 3.23E-14 3.23E-14 3.23E-14 1.08E-13 1.08E-13 1.08E-13 2.05E-14
2.05E-14
res: 5.09E-15 1.49E-13 1.44E-13 1.72E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.13E-17 1.13E-17 1.22E-17 4.62E-18 4.05E-18 4.81E-18 3.00E-19
3.02E-19
res: 2.04E-18 2.21E-14 1.16E-14 2.52E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 480
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0160E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.5170076449781901E-005
ETOT 48 -49.669123273592 -7.150E-07 2.517E-05 1.764E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371266E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 48-17-off 1.8054E-01 -4.966912327359E+01 6.3668E-06, end=3
ITER STEP NUMBER 49
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 49
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.78E-14 7.63E-15 7.48E-15 6.13E-14 6.12E-14 6.12E-14 1.98E-13
1.14E-13
res: 1.38E-13 1.64E-15 1.61E-15 1.61E-15
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 4.73E-17 8.63E-18 4.71E-18 2.08E-15 2.60E-16 9.02E-17 7.20E-13
3.50E-13
res: 3.82E-13 9.48E-17 1.42E-18 1.44E-18
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 481
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7496E-01 -4.7496E-01 -4.7496E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.90E-14 7.44E-15 9.92E-15 5.21E-14 5.11E-14 1.02E-13 1.62E-13
3.02E-13
res: 9.86E-09 4.14E-12 5.48E-07 6.80E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 6.90E-17 7.00E-18 1.44E-17 4.71E-15 4.10E-15 2.80E-16 9.13E-14
9.08E-13
res: 8.35E-09 1.13E-11 6.07E-07 4.73E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 482
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7206E-01 -4.7202E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.32E-14 6.75E-15 1.05E-14 3.69E-13 3.05E-14 5.63E-14 3.70E-13
1.39E-13
res: 1.26E-13 6.49E-15 6.94E-11 5.80E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 2.25E-17 8.36E-18 1.35E-17 3.72E-17 1.07E-15 2.54E-14 3.05E-17
6.71E-13
res: 5.34E-13 8.86E-15 4.87E-10 2.35E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 483
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.89E-14 1.04E-14 1.12E-14 7.83E-14 3.99E-14 6.53E-14 1.58E-13
1.28E-13
res: 1.19E-13 1.26E-08 1.52E-12 4.70E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
res: 3.26E-17 2.48E-17 1.95E-17 1.74E-14 3.59E-15 3.45E-15 6.18E-14
2.24E-15
res: 9.04E-14 9.31E-09 4.89E-12 2.14E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 484
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0700E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7207E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.88E-14 1.15E-14 1.21E-14 2.96E-13 2.87E-14 2.08E-14 2.84E-13
6.04E-14
res: 1.07E-14 2.28E-11 2.73E-09 6.69E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 4.40E-17 2.36E-17 1.51E-17 2.19E-14 1.31E-14 1.13E-16 2.73E-15
1.21E-13
res: 4.32E-16 2.47E-11 1.97E-09 3.05E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 485
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0863E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6729E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.53E-14 1.36E-14 1.35E-14 5.60E-14 8.11E-14 1.20E-14 1.17E-14
3.38E-16
res: 3.35E-15 2.34E-15 2.15E-15 1.75E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 1.10E-17 3.03E-17 2.99E-17 8.24E-15 3.80E-15 3.27E-19 7.98E-17
7.54E-19
res: 1.96E-17 5.99E-15 3.83E-15 7.41E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 486
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
-5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.93E-14 1.00E-14 1.00E-14 5.18E-14 5.24E-14 2.23E-14 1.19E-13
1.36E-13
res: 1.22E-13 2.96E-11 2.06E-13 1.47E-11
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 4.01E-17 1.43E-17 1.44E-17 1.07E-14 1.34E-14 7.56E-17 6.71E-14
6.14E-14
res: 1.08E-17 3.35E-11 1.74E-13 4.52E-11
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 487
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.86E-14 9.11E-15 1.19E-14 5.13E-14 1.10E-13 3.44E-14 8.00E-14
1.74E-13
res: 3.74E-14 2.53E-14 3.05E-09 2.42E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 2.75E-17 1.48E-17 1.26E-17 1.20E-15 4.57E-17 1.09E-14 4.68E-17
7.54E-14
res: 2.15E-16 1.70E-15 2.36E-09 1.03E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 488
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4004E-01 -5.1013E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.35E-14 1.18E-14 1.18E-14 5.34E-14 5.18E-14 5.73E-14 1.22E-14
1.18E-14
res: 1.03E-14 5.32E-14 1.30E-13 1.21E-13
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 2.85E-17 1.37E-17 1.34E-17 1.69E-14 1.78E-14 3.06E-18 3.08E-19
7.90E-17
res: 8.16E-17 6.74E-15 1.66E-13 2.02E-13
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 489
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 9.95E-15 9.95E-15 9.95E-15 6.10E-14 6.10E-14 6.10E-14 1.23E-14
1.23E-14
res: 7.92E-15 6.07E-14 5.94E-14 1.01E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.03E-17 1.03E-17 1.03E-17 1.74E-18 1.44E-18 1.85E-18 2.98E-19
2.99E-19
res: 8.42E-19 1.91E-14 1.03E-14 1.47E-10
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 490
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0158E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 2.1400972683037147E-005
ETOT 49 -49.669123918060 -6.445E-07 2.140E-05 1.760E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371265E-01 hartree
findmin : lambda_predict -8.0842E-01 etotal_predict -4.9669123919E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 49-17-1 1.8054E-01 -4.966912391806E+01 5.7390E-06
scfcge: predict -8.0842E-01 restart the algorithm
scfcge:
scfcge: start 49-18-0 0.0000E+00 -4.966912391806E+01 5.7390E-06
ITER STEP NUMBER 50
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 50
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.21E-14 4.28E-15 4.27E-15 4.54E-14 4.59E-14 4.59E-14 3.96E-13
9.64E-13
res: 6.61E-13 7.91E-16 7.65E-16 7.65E-16
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 2.80E-17 3.40E-18 1.26E-18 7.94E-16 7.77E-16 2.91E-16 2.68E-13
1.75E-13
res: 1.80E-13 4.17E-17 1.05E-17 1.05E-17
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 491
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.28E-14 4.43E-15 6.96E-15 3.21E-14 3.30E-14 9.86E-14 2.38E-13
9.77E-14
res: 7.43E-09 1.91E-12 5.02E-07 6.22E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 5.33E-17 2.57E-18 1.38E-17 3.01E-15 3.70E-15 6.16E-15 9.44E-14
2.76E-13
res: 6.30E-09 5.61E-12 5.54E-07 4.32E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 492
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7202E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.43E-14 4.13E-15 6.65E-15 2.41E-13 1.97E-14 3.38E-13 2.40E-13
1.96E-13
res: 2.61E-13 1.22E-15 6.56E-11 4.02E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 1.26E-17 3.22E-18 3.08E-18 1.45E-17 3.80E-16 2.52E-14 2.30E-17
4.43E-13
res: 3.93E-13 9.77E-16 4.65E-10 1.62E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 493
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.25E-14 7.61E-15 7.17E-15 1.90E-13 2.51E-14 4.36E-14 1.98E-13
7.08E-14
res: 4.60E-14 9.53E-09 9.91E-13 3.98E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
res: 1.79E-17 1.64E-17 1.87E-17 1.32E-14 9.19E-16 4.52E-15 6.38E-14
4.94E-15
res: 2.12E-14 6.94E-09 3.02E-12 1.80E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 494
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7904E-01 -4.7816E-01 -4.7222E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.25E-14 8.01E-15 7.35E-15 2.39E-13 5.45E-14 1.36E-14 1.87E-13
1.34E-13
res: 7.31E-15 8.67E-12 1.91E-09 6.37E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 3.83E-17 2.64E-17 9.26E-18 1.57E-14 7.54E-15 2.61E-17 3.67E-15
1.11E-13
res: 1.33E-16 1.15E-11 1.38E-09 2.90E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 495
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6729E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.09E-14 8.03E-15 8.03E-15 2.67E-13 2.75E-13 5.47E-15 4.20E-15
9.49E-17
res: 1.80E-15 2.35E-15 2.03E-15 1.29E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 7.38E-18 2.81E-17 2.79E-17 4.84E-15 2.33E-15 1.81E-19 2.68E-17
4.39E-19
res: 3.71E-17 5.68E-17 4.26E-17 5.48E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 496
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
-5.3813E-01 -5.3528E-01 -5.1409E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.27E-14 6.63E-15 6.63E-15 1.02E-13 9.41E-14 1.28E-14 1.50E-13
1.58E-13
res: 7.84E-14 1.39E-11 6.53E-14 7.21E-12
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 2.41E-17 8.53E-18 1.03E-17 6.68E-15 9.37E-15 5.51E-17 7.44E-14
7.87E-14
res: 3.97E-17 1.58E-11 5.41E-14 2.21E-11
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 497
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.24E-14 6.13E-15 7.30E-15 3.21E-14 7.16E-14 4.24E-14 4.86E-14
1.63E-13
res: 2.19E-14 2.00E-14 2.14E-09 1.64E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 2.00E-17 7.98E-18 3.79E-18 2.51E-15 2.23E-17 7.70E-15 2.20E-17
1.02E-13
res: 1.09E-16 6.09E-15 1.66E-09 6.96E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 498
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4004E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 9.93E-15 7.30E-15 7.30E-15 5.34E-14 6.52E-14 3.51E-14 5.67E-15
4.21E-15
res: 3.79E-15 3.54E-14 4.65E-14 4.18E-14
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 2.07E-17 6.92E-18 7.16E-18 1.45E-14 8.87E-15 2.55E-17 1.75E-19
2.75E-17
res: 2.39E-17 4.24E-17 6.31E-14 4.82E-14
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 499
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 6.50E-15 6.50E-15 6.50E-15 3.75E-14 3.75E-14 3.75E-14 5.88E-15
5.88E-15
res: 3.19E-15 4.25E-14 4.09E-14 5.92E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 3.02E-18 3.02E-18 3.59E-18 6.76E-18 6.41E-18 6.76E-18 1.90E-19
1.90E-19
res: 3.49E-19 9.24E-15 1.80E-15 8.54E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 500
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0156E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.8009744801009007E-005
ETOT 50 -49.669124500326 -5.823E-07 1.801E-05 1.752E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371263E-01 hartree
findmin : lambda_predict -1.2168E+00 etotal_predict -4.9669124502E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 50-18-1 1.2638E-01 -4.966912450033E+01 5.4377E-06
scfcge: predict -1.2168E+00 restart the algorithm
scfcge:
scfcge: start 50-19-0 0.0000E+00 -4.966912450033E+01 5.4377E-06
ITER STEP NUMBER 51
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 51
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.01E-15 2.29E-15 2.29E-15 2.52E-14 2.49E-14 2.40E-14 2.06E-12
3.61E-12
res: 2.98E-12 4.28E-16 3.69E-16 3.69E-16
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 1.53E-17 3.18E-18 3.14E-18 1.64E-15 1.90E-15 1.60E-15 3.18E-13
1.86E-13
res: 2.49E-13 3.95E-17 5.26E-19 5.27E-19
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 501
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 7.31E-15 2.42E-15 4.22E-15 1.66E-14 1.81E-14 6.86E-14 3.89E-13
6.67E-13
res: 5.60E-09 8.74E-13 4.60E-07 5.69E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 2.73E-17 3.12E-18 1.18E-17 2.42E-15 4.35E-15 6.80E-15 9.90E-14
2.26E-13
res: 4.75E-09 2.67E-12 5.05E-07 3.95E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 502
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 7.84E-15 2.33E-15 3.67E-15 1.29E-13 9.86E-15 2.82E-13 1.29E-13
1.25E-12
res: 1.42E-12 2.68E-16 6.21E-11 2.78E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 7.76E-18 2.67E-18 4.45E-18 5.95E-18 1.53E-15 2.18E-14 1.38E-17
4.45E-13
res: 4.46E-13 4.42E-16 4.42E-10 1.12E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 503
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 7.14E-15 4.72E-15 4.07E-15 1.51E-13 1.32E-14 2.31E-14 1.95E-13
4.57E-14
res: 2.04E-14 7.13E-09 6.50E-13 3.34E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
res: 1.17E-17 1.32E-17 1.21E-17 4.16E-15 1.29E-15 3.04E-15 4.42E-14
1.14E-14
res: 6.31E-16 5.13E-09 1.88E-12 1.50E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 504
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7235E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 7.13E-15 4.71E-15 3.96E-15 1.55E-13 6.64E-14 6.45E-15 1.03E-13
2.16E-13
res: 4.44E-15 3.22E-12 1.33E-09 6.05E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 2.22E-17 1.91E-17 4.12E-18 1.28E-14 8.49E-15 5.71E-18 3.62E-15
8.94E-14
res: 4.66E-16 5.25E-12 9.64E-10 2.75E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 505
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 6.45E-15 4.24E-15 4.24E-15 2.27E-13 1.90E-13 2.19E-15 1.56E-15
3.39E-17
res: 1.58E-15 1.58E-15 1.55E-15 9.55E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 5.52E-18 1.35E-17 1.35E-17 1.23E-15 9.24E-16 1.48E-19 7.48E-18
2.51E-19
res: 1.90E-17 2.96E-17 2.05E-17 4.05E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 506
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
-5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 7.30E-15 3.81E-15 3.81E-15 8.13E-14 7.32E-14 6.46E-15 1.41E-13
1.51E-13
res: 4.45E-14 6.54E-12 1.48E-14 3.53E-12
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 1.33E-17 7.85E-18 7.89E-18 7.99E-15 9.87E-15 2.46E-17 4.97E-14
5.39E-14
res: 1.89E-17 7.49E-12 2.73E-15 1.08E-11
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 507
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 7.16E-15 3.56E-15 3.94E-15 1.61E-14 3.76E-14 4.03E-14 2.56E-14
1.43E-13
res: 1.16E-14 1.23E-14 1.51E-09 1.11E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.21E-17 5.22E-18 5.26E-18 1.01E-15 1.42E-17 6.85E-15 1.03E-17
7.41E-14
res: 6.14E-17 5.28E-15 1.17E-09 4.73E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 508
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4004E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 6.02E-15 3.93E-15 3.93E-15 4.80E-14 4.95E-14 1.76E-14 2.28E-15
1.59E-15
res: 1.60E-15 1.87E-14 1.96E-14 1.87E-14
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.28E-17 5.40E-18 5.35E-18 1.06E-14 8.49E-15 1.75E-17 1.60E-19
7.72E-18
res: 8.56E-18 1.95E-17 1.93E-14 7.35E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 509
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 3.58E-15 3.58E-15 3.58E-15 1.88E-14 1.88E-14 1.88E-14 2.39E-15
2.39E-15
res: 1.17E-15 2.28E-14 2.11E-14 3.48E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 4.04E-18 4.04E-18 3.93E-18 1.29E-18 1.23E-18 1.28E-18 1.75E-19
1.75E-19
res: 1.43E-19 1.26E-14 2.12E-15 4.97E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 510
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0154E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.5026847835088953E-005
ETOT 51 -49.669125027452 -5.271E-07 1.503E-05 1.762E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371261E-01 hartree
findmin : lambda_predict -1.4179E+00 etotal_predict -4.9669125029E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 51-19-1 8.8465E-02 -4.966912502745E+01 5.3150E-06
scfcge: predict -1.4179E+00 restart the algorithm
scfcge:
scfcge: start 51-20-0 0.0000E+00 -4.966912502745E+01 5.3150E-06
ITER STEP NUMBER 52
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 52
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 3.83E-15 1.20E-15 1.20E-15 1.13E-14 1.08E-14 1.08E-14 3.02E-12
3.59E-12
res: 3.59E-12 2.60E-17 1.88E-16 1.88E-16
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 9.06E-18 1.96E-18 1.77E-18 1.36E-15 1.38E-15 1.13E-15 2.47E-13
6.31E-14
res: 1.25E-13 6.54E-17 3.78E-19 3.78E-19
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 511
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.94E-15 1.29E-15 2.34E-15 8.44E-15 9.42E-15 4.45E-14 4.04E-13
1.74E-12
res: 4.22E-09 4.12E-13 4.22E-07 5.21E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.58E-17 1.95E-18 7.40E-18 1.27E-15 2.53E-15 4.00E-15 6.54E-14
2.12E-13
res: 3.59E-09 1.25E-12 4.61E-07 3.61E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 512
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 4.15E-15 1.26E-15 1.94E-15 6.69E-14 5.08E-15 1.60E-13 6.66E-14
2.31E-12
res: 2.29E-12 7.25E-17 5.88E-11 1.93E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 4.64E-18 1.82E-18 2.33E-18 1.81E-18 5.62E-16 1.40E-14 6.12E-18
3.16E-13
res: 2.98E-13 1.26E-16 4.20E-10 7.78E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 513
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 3.84E-15 2.63E-15 2.19E-15 8.30E-14 6.82E-15 1.17E-14 1.53E-13
2.79E-14
res: 1.00E-14 5.28E-09 4.24E-13 2.79E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
res: 8.38E-18 7.98E-18 6.65E-18 7.44E-16 1.27E-15 1.61E-15 2.37E-14
9.84E-15
res: 8.28E-17 3.77E-09 1.18E-12 1.25E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 514
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7246E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.83E-15 2.58E-15 2.06E-15 9.24E-14 4.59E-14 3.16E-15 5.34E-14
1.94E-13
res: 2.42E-15 1.14E-12 9.34E-10 5.76E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.16E-17 1.13E-17 2.56E-18 6.81E-15 6.10E-15 2.28E-18 1.68E-15
5.70E-14
res: 3.66E-16 2.31E-12 6.74E-10 2.62E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 515
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0174E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 3.54E-15 2.18E-15 2.18E-15 9.65E-14 8.23E-14 6.89E-16 6.46E-16
1.36E-17
res: 1.11E-15 1.09E-15 1.06E-15 7.06E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 3.70E-18 6.24E-18 6.50E-18 3.75E-16 4.60E-16 1.73E-19 2.58E-18
1.39E-19
res: 8.89E-18 1.72E-17 1.16E-17 2.99E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 516
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
-5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 3.97E-15 2.07E-15 2.07E-15 4.48E-14 4.51E-14 3.24E-15 1.13E-13
1.26E-13
res: 2.41E-14 3.07E-12 5.96E-15 1.73E-12
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 7.63E-18 4.24E-18 4.34E-18 4.91E-15 6.16E-15 6.96E-18 2.81E-14
2.72E-14
res: 9.03E-18 3.54E-12 5.05E-15 5.31E-12
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 517
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 3.91E-15 1.95E-15 2.05E-15 7.89E-15 1.92E-14 2.53E-14 1.31E-14
1.18E-13
res: 6.00E-15 6.34E-15 1.07E-09 7.62E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 6.80E-18 2.97E-18 2.78E-18 6.10E-16 7.20E-18 5.72E-15 4.36E-18
4.34E-14
res: 3.06E-17 2.81E-15 8.29E-10 3.23E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 518
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 3.37E-15 2.04E-15 2.04E-15 2.35E-14 2.62E-14 8.65E-15 7.18E-16
6.75E-16
res: 7.30E-16 9.38E-15 9.74E-15 1.04E-14
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 7.37E-18 2.21E-18 2.30E-18 4.52E-15 5.11E-15 6.54E-18 1.98E-19
2.84E-18
res: 4.57E-18 1.08E-17 8.89E-15 5.80E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 519
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.88E-15 1.88E-15 1.88E-15 9.21E-15 9.21E-15 9.21E-15 7.53E-16
7.53E-16
res: 4.75E-16 1.34E-14 1.06E-14 2.05E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.20E-18 1.19E-18 1.36E-18 3.06E-19 3.28E-19 3.67E-19 2.24E-19
2.24E-19
res: 4.67E-20 1.38E-14 1.46E-15 2.89E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 520
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0152E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.2450012990772869E-005
ETOT 52 -49.669125505458 -4.780E-07 1.245E-05 1.786E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371258E-01 hartree
findmin : lambda_predict -1.5052E+00 etotal_predict -4.9669125508E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 52-20-1 6.1925E-02 -4.966912550546E+01 5.2899E-06
scfcge: predict -1.5052E+00 restart the algorithm
scfcge:
scfcge: start 52-21-0 0.0000E+00 -4.966912550546E+01 5.2899E-06
ITER STEP NUMBER 53
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 53
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.02E-15 6.29E-16 6.23E-16 5.36E-15 5.40E-15 5.19E-15 2.46E-12
1.88E-12
res: 2.29E-12 1.76E-17 9.65E-17 9.65E-17
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 4.78E-18 1.26E-18 1.23E-18 7.74E-16 8.04E-16 6.70E-16 8.59E-14
1.60E-14
res: 3.30E-14 2.21E-17 3.53E-19 3.53E-19
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 521
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.06E-15 6.72E-16 1.25E-15 4.13E-15 4.60E-15 2.52E-14 3.12E-13
1.64E-12
res: 3.19E-09 2.08E-13 3.86E-07 4.77E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 8.22E-18 1.26E-18 4.28E-18 4.45E-16 1.11E-15 1.77E-15 3.30E-14
1.25E-13
res: 2.71E-09 6.05E-13 4.20E-07 3.31E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 522
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.15E-15 6.64E-16 9.99E-16 3.43E-14 2.46E-15 8.23E-14 3.41E-14
1.74E-12
res: 1.81E-12 3.19E-17 5.58E-11 1.34E-09
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 2.59E-18 1.07E-18 1.18E-18 9.26E-19 2.65E-16 7.26E-15 1.91E-18
1.50E-13
res: 1.16E-13 5.95E-17 3.98E-10 5.39E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 523
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.01E-15 1.41E-15 1.16E-15 3.92E-14 3.25E-15 5.90E-15 1.09E-13
1.54E-14
res: 5.52E-15 3.89E-09 2.76E-13 2.31E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
res: 4.61E-18 4.46E-18 3.80E-18 1.93E-16 2.62E-16 8.16E-16 9.95E-15
6.30E-15
res: 3.32E-16 2.75E-09 7.43E-13 1.03E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 524
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7255E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.00E-15 1.38E-15 1.05E-15 5.24E-14 2.31E-14 1.57E-15 2.75E-14
1.48E-13
res: 1.30E-15 3.72E-13 6.53E-10 5.48E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 6.14E-18 6.28E-18 1.10E-18 2.84E-15 3.57E-15 6.85E-19 1.03E-15
3.35E-14
res: 1.85E-16 9.24E-13 4.72E-10 2.49E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 525
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.87E-15 1.11E-15 1.11E-15 3.87E-14 4.53E-14 1.55E-16 2.90E-16
5.83E-18
res: 6.59E-16 6.61E-16 6.22E-16 5.21E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 2.24E-18 3.06E-18 3.35E-18 2.14E-16 1.67E-16 2.13E-19 1.09E-18
7.36E-20
res: 4.12E-18 1.11E-17 7.11E-18 2.21E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 526
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4338E-01
-5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.09E-15 1.09E-15 1.09E-15 2.06E-14 2.35E-14 1.62E-15 8.39E-14
9.41E-14
res: 1.26E-14 1.44E-12 4.76E-15 8.45E-13
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 4.67E-18 2.69E-18 2.70E-18 2.71E-15 3.18E-15 4.38E-18 1.34E-14
1.22E-14
res: 4.61E-18 1.67E-12 8.69E-15 2.59E-12
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 527
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.07E-15 1.04E-15 1.05E-15 4.00E-15 9.74E-15 1.65E-14 6.65E-15
9.45E-14
res: 3.07E-15 3.31E-15 7.58E-10 5.25E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 3.66E-18 1.82E-18 1.45E-18 4.23E-16 3.28E-18 3.78E-15 2.12E-18
2.13E-14
res: 1.29E-17 1.39E-15 5.90E-10 2.22E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 528
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.80E-15 1.04E-15 1.04E-15 1.23E-14 1.29E-14 4.33E-15 1.59E-16
3.07E-16
res: 3.45E-16 4.72E-15 6.40E-15 6.79E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 4.04E-18 1.50E-18 1.49E-18 2.73E-15 2.90E-15 2.41E-18 2.54E-19
1.15E-18
res: 2.63E-18 6.66E-18 5.70E-15 6.87E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 529
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 9.66E-16 9.66E-16 9.66E-16 4.57E-15 4.57E-15 4.57E-15 1.65E-16
1.65E-16
res: 2.17E-16 1.12E-14 5.63E-15 1.21E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.26E-18 1.26E-18 1.22E-18 1.56E-19 1.47E-19 1.52E-19 2.98E-19
2.98E-19
res: 1.41E-20 1.40E-14 2.22E-15 1.69E-11
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 530
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0151E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0759E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 1.0255872829866394E-005
ETOT 53 -49.669125939509 -4.341E-07 1.026E-05 1.826E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371256E-01 hartree
findmin : lambda_predict -1.3655E+00 etotal_predict -4.9669125942E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 53-21-1 4.3348E-02 -4.966912593951E+01 5.3363E-06
scfcge: predict -1.3655E+00 restart the algorithm
scfcge:
scfcge: start 53-22-0 0.0000E+00 -4.966912593951E+01 5.3363E-06
ITER STEP NUMBER 54
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 54
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.05E-15 3.22E-16 3.19E-16 2.75E-15 2.75E-15 2.68E-15 1.33E-12
6.77E-13
res: 1.01E-12 1.02E-17 6.28E-18 6.28E-18
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 2.49E-18 6.73E-19 6.18E-19 4.03E-16 4.07E-16 3.76E-16 1.63E-14
1.08E-14
res: 8.53E-15 1.45E-17 1.99E-18 1.99E-18
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 531
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.06E-15 3.48E-16 6.55E-16 2.11E-15 2.28E-15 1.35E-14 1.96E-13
1.02E-12
res: 2.41E-09 1.17E-13 3.53E-07 4.37E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 4.23E-18 7.02E-19 2.37E-18 2.71E-16 4.53E-16 6.68E-16 1.26E-14
3.92E-14
res: 2.04E-09 3.11E-13 3.83E-07 3.03E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 532
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.10E-15 3.45E-16 5.12E-16 1.77E-14 1.25E-15 3.90E-14 1.76E-14
9.18E-13
res: 9.07E-13 1.57E-17 5.29E-11 9.25E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 1.41E-18 5.85E-19 6.00E-19 2.45E-19 1.12E-16 3.35E-15 5.10E-19
4.69E-14
res: 2.90E-14 9.00E-18 3.77E-10 3.73E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 533
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.04E-15 7.40E-16 5.98E-16 1.79E-14 1.64E-15 3.02E-15 7.00E-14
7.85E-15
res: 3.04E-15 2.84E-09 1.78E-13 1.90E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
res: 2.49E-18 2.42E-18 1.94E-18 7.13E-17 1.49E-16 4.13E-16 4.02E-15
3.40E-15
res: 4.81E-16 1.99E-09 4.70E-13 8.41E-06
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 534
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7262E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.03E-15 7.22E-16 5.39E-16 2.84E-14 1.25E-14 8.10E-16 1.41E-14
9.81E-14
res: 6.95E-16 1.01E-13 4.57E-10 5.21E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 3.15E-18 3.37E-18 7.56E-19 9.90E-16 2.06E-15 2.81E-19 3.99E-16
1.71E-14
res: 9.29E-17 2.79E-13 3.31E-10 2.37E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 535
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.68E-16 5.63E-16 5.66E-16 2.22E-14 1.96E-14 2.58E-17 1.38E-16
2.59E-18
res: 3.62E-16 3.97E-16 3.45E-16 3.85E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 1.27E-18 1.51E-18 1.68E-18 8.10E-17 9.63E-17 2.17E-19 2.59E-19
2.91E-20
res: 1.95E-18 6.82E-18 4.63E-18 1.63E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 536
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
-5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.09E-15 5.69E-16 5.69E-16 1.11E-14 1.21E-14 8.21E-16 5.75E-14
5.98E-14
res: 6.55E-15 6.74E-13 4.24E-15 4.13E-13
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 2.56E-18 1.34E-18 1.37E-18 1.61E-15 1.77E-15 2.18E-18 5.82E-15
5.78E-15
res: 2.39E-18 7.93E-13 1.02E-14 1.26E-12
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 537
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.08E-15 5.42E-16 5.34E-16 2.05E-15 5.02E-15 9.44E-15 3.41E-15
6.34E-14
res: 1.57E-15 1.78E-15 5.41E-10 3.63E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.93E-18 9.75E-19 7.40E-19 1.67E-16 1.48E-18 2.14E-15 1.07E-18
9.25E-15
res: 5.12E-18 7.61E-16 4.22E-10 1.54E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 538
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 9.47E-16 5.31E-16 5.31E-16 6.36E-15 6.64E-15 2.23E-15 2.58E-17
1.47E-16
res: 1.67E-16 2.43E-15 4.10E-15 4.27E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 2.16E-18 5.90E-19 6.13E-19 1.58E-15 1.61E-15 9.51E-19 2.47E-19
3.08E-19
res: 1.56E-18 4.26E-18 4.31E-15 5.70E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 539
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 4.94E-16 4.94E-16 4.94E-16 2.34E-15 2.34E-15 2.34E-15 2.61E-17
2.61E-17
res: 1.05E-16 1.06E-14 3.01E-15 7.10E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 3.68E-19 3.65E-19 4.08E-19 4.42E-20 4.69E-20 5.15E-20 2.78E-19
2.78E-19
res: 5.39E-21 1.90E-14 2.13E-15 9.86E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 540
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0149E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 8.4090647172312403E-006
ETOT 54 -49.669126334074 -3.946E-07 8.409E-06 1.882E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371254E-01 hartree
findmin : lambda_predict -1.0774E+00 etotal_predict -4.9669126336E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 54-22-1 3.0343E-02 -4.966912633407E+01 5.4393E-06
scfcge: predict -1.0774E+00 restart the algorithm
scfcge:
scfcge: start 54-23-0 0.0000E+00 -4.966912633407E+01 5.4393E-06
ITER STEP NUMBER 55
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 55
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.39E-16 1.67E-16 1.66E-16 1.45E-15 1.45E-15 1.43E-15 5.16E-13
2.65E-13
res: 3.66E-13 5.66E-18 2.43E-17 2.43E-17
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 1.29E-18 3.86E-19 3.67E-19 1.94E-16 1.95E-16 1.95E-16 3.64E-15
9.91E-15
res: 6.79E-15 5.47E-18 8.38E-20 8.38E-20
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 541
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.47E-16 1.79E-16 3.41E-16 1.12E-15 1.18E-15 7.09E-15 9.92E-14
4.85E-13
res: 1.82E-09 7.37E-14 3.24E-07 4.01E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 2.18E-18 3.89E-19 1.28E-18 1.29E-16 2.33E-16 2.47E-16 4.26E-15
9.10E-15
res: 1.54E-09 1.74E-13 3.50E-07 2.77E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 542
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7203E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.67E-16 1.79E-16 2.63E-16 9.18E-15 6.76E-16 1.79E-14 9.14E-15
4.34E-13
res: 3.77E-13 7.54E-18 5.01E-11 6.41E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 7.51E-19 3.24E-19 3.05E-19 4.13E-20 4.55E-17 1.67E-15 1.58E-19
9.54E-15
res: 5.53E-15 1.09E-17 3.58E-10 2.59E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 543
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8158E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 5.34E-16 3.86E-16 3.11E-16 8.49E-15 8.62E-16 1.57E-15 3.63E-14
3.98E-15
res: 1.63E-15 2.06E-09 1.15E-13 1.56E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
res: 1.32E-18 1.28E-18 1.08E-18 3.69E-17 6.96E-17 2.04E-16 1.52E-15
1.65E-15
res: 3.87E-16 1.44E-09 2.97E-13 6.87E-06
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 544
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7268E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 5.32E-16 3.76E-16 2.76E-16 1.34E-14 6.92E-15 4.29E-16 7.38E-15
5.89E-14
res: 3.71E-16 1.79E-14 3.20E-10 4.96E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 1.65E-18 1.79E-18 3.80E-19 3.65E-16 1.10E-15 1.18E-19 2.54E-16
7.53E-15
res: 4.68E-17 2.07E-14 2.32E-10 2.25E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 545
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6730E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 5.00E-16 2.89E-16 2.89E-16 1.05E-14 1.04E-14 5.86E-17 6.78E-17
1.18E-18
res: 1.91E-16 2.18E-16 1.99E-16 2.85E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 6.96E-19 8.14E-19 8.67E-19 4.04E-17 5.80E-17 5.95E-20 9.39E-20
1.18E-20
res: 9.43E-19 4.52E-18 2.92E-18 1.21E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 546
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
-5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 5.61E-16 2.95E-16 2.96E-16 6.21E-15 6.77E-15 4.26E-16 3.29E-14
3.10E-14
res: 3.38E-15 3.15E-13 3.53E-15 2.01E-13
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 1.36E-18 7.89E-19 7.94E-19 8.60E-16 9.82E-16 6.49E-19 2.44E-15
2.25E-15
res: 1.25E-18 3.75E-13 9.12E-15 6.14E-13
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 547
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 5.58E-16 2.81E-16 2.73E-16 1.10E-15 2.62E-15 5.23E-15 1.76E-15
4.00E-14
res: 8.14E-16 9.39E-16 3.87E-10 2.53E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.01E-18 5.52E-19 3.79E-19 8.52E-17 6.39E-19 1.14E-15 5.14E-19
3.69E-15
res: 2.07E-18 4.51E-16 3.03E-10 1.07E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 548
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 4.93E-16 2.71E-16 2.71E-16 3.65E-15 3.65E-15 1.18E-15 6.06E-17
7.26E-17
res: 8.32E-17 1.28E-15 2.37E-15 2.59E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.14E-18 3.93E-19 3.90E-19 9.16E-16 8.55E-16 3.99E-19 5.78E-20
1.07E-19
res: 9.02E-19 2.69E-18 2.92E-15 3.56E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 549
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 2.53E-16 2.53E-16 2.53E-16 1.23E-15 1.23E-15 1.23E-15 6.30E-17
6.30E-17
res: 5.26E-17 1.04E-14 1.90E-15 4.18E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 3.40E-19 3.40E-19 3.32E-19 2.98E-20 2.81E-20 2.78E-20 5.60E-20
5.60E-20
res: 3.57E-21 2.58E-14 2.17E-15 5.76E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 550
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4321E-01 -5.4321E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0148E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 6.8689081002705429E-006
ETOT 55 -49.669126693085 -3.590E-07 6.869E-06 1.950E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371253E-01 hartree
findmin : lambda_predict -8.1756E-01 etotal_predict -4.9669126695E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 55-23-1 2.1240E-02 -4.966912669309E+01 5.5795E-06
scfcge: predict -8.1756E-01 restart the algorithm
scfcge:
scfcge: start 55-24-0 0.0000E+00 -4.966912669309E+01 5.5795E-06
ITER STEP NUMBER 56
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 56
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.76E-16 8.48E-17 8.44E-17 7.96E-16 7.96E-16 7.86E-16 1.67E-13
1.92E-13
res: 1.51E-13 3.08E-18 1.80E-18 1.80E-18
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 6.66E-19 1.94E-19 1.82E-19 9.22E-17 9.19E-17 9.53E-17 3.90E-15
5.19E-15
res: 4.89E-15 3.68E-18 6.08E-19 6.08E-19
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 551
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.80E-16 9.19E-17 1.76E-16 6.18E-16 6.43E-16 3.78E-15 4.10E-14
2.06E-13
res: 1.37E-09 5.12E-14 2.96E-07 3.68E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 1.12E-18 1.98E-19 6.78E-19 1.09E-16 1.48E-16 9.74E-17 1.45E-15
2.00E-15
res: 1.16E-09 1.06E-13 3.19E-07 2.54E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 552
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7204E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.91E-16 9.19E-17 1.34E-16 4.80E-15 3.64E-16 9.12E-15 4.78E-15
1.73E-13
res: 1.53E-13 4.50E-18 4.76E-11 4.44E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 3.96E-19 1.67E-19 1.55E-19 3.01E-21 4.00E-17 9.40E-16 5.43E-20
1.51E-15
res: 1.34E-15 9.23E-18 3.39E-10 1.79E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 553
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8157E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.74E-16 2.00E-16 1.60E-16 4.62E-15 4.68E-16 8.28E-16 1.69E-14
2.00E-15
res: 8.86E-16 1.49E-09 7.38E-14 1.27E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
res: 6.90E-19 6.73E-19 5.43E-19 2.03E-17 4.94E-17 9.68E-17 4.27E-16
7.54E-16
res: 2.53E-16 1.03E-09 1.88E-13 5.59E-06
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 554
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7273E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.73E-16 1.95E-16 1.41E-16 7.24E-15 3.66E-15 2.32E-16 3.86E-15
3.20E-14
res: 2.05E-16 2.01E-15 2.24E-10 4.71E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 8.53E-19 9.40E-19 1.95E-19 1.45E-16 5.18E-16 5.34E-20 1.34E-16
2.77E-15
res: 2.57E-17 7.18E-16 1.62E-10 2.14E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 555
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6731E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.57E-16 1.47E-16 1.47E-16 5.17E-15 6.07E-15 2.84E-17 3.39E-17
5.48E-19
res: 9.89E-17 1.25E-16 1.11E-16 2.10E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 3.72E-19 4.20E-19 4.40E-19 2.74E-17 2.08E-17 3.33E-20 1.40E-20
3.55E-21
res: 4.63E-19 2.71E-18 1.90E-18 8.92E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 556
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
-5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 2.89E-16 1.52E-16 1.52E-16 3.40E-15 3.72E-15 2.23E-16 1.63E-14
1.61E-14
res: 1.74E-15 1.46E-13 2.67E-15 9.80E-14
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 7.12E-19 3.90E-19 3.97E-19 4.07E-16 4.89E-16 3.63E-19 8.60E-16
7.46E-16
res: 6.54E-19 1.78E-13 6.56E-15 2.99E-13
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 557
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 2.87E-16 1.45E-16 1.40E-16 5.95E-16 1.38E-15 2.88E-15 9.19E-16
1.97E-14
res: 4.22E-16 5.06E-16 2.78E-10 1.77E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 5.24E-19 2.89E-19 1.94E-19 6.33E-17 2.85E-19 5.87E-16 2.48E-19
1.31E-15
res: 9.00E-19 2.42E-16 2.18E-10 7.49E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 558
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 2.55E-16 1.39E-16 1.39E-16 2.02E-15 1.99E-15 6.39E-16 2.97E-17
3.65E-17
res: 4.18E-17 6.87E-16 1.33E-15 1.37E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 5.95E-19 1.58E-19 1.63E-19 4.47E-16 4.63E-16 1.75E-19 3.30E-20
1.74E-20
res: 4.64E-19 1.65E-18 1.90E-15 1.99E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 559
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 1.29E-16 1.29E-16 1.29E-16 6.65E-16 6.65E-16 6.65E-16 3.11E-17
3.11E-17
res: 2.66E-17 1.30E-14 1.74E-15 2.45E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 1.04E-19 1.05E-19 1.14E-19 8.52E-21 9.19E-21 9.64E-21 3.22E-20
3.22E-20
res: 2.41E-21 3.41E-14 2.13E-15 3.36E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 560
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4320E-01 -5.4320E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0146E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 5.5939286805731438E-006
ETOT 56 -49.669127019995 -3.269E-07 5.594E-06 2.025E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371251E-01 hartree
findmin : lambda_predict -6.0257E-01 etotal_predict -4.9669127022E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 56-24-1 1.4868E-02 -4.966912702000E+01 5.7451E-06
scfcge: predict -6.0257E-01 restart the algorithm
scfcge:
scfcge: start 56-25-0 0.0000E+00 -4.966912702000E+01 5.7451E-06
ITER STEP NUMBER 57
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 57
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.41E-16 4.39E-17 4.39E-17 4.54E-16 4.51E-16 4.39E-16 7.49E-14
1.23E-13
res: 1.00E-13 1.56E-18 6.79E-18 6.79E-18
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 3.43E-19 1.08E-19 1.01E-19 4.16E-17 4.05E-17 3.61E-17 2.46E-15
2.66E-15
res: 2.49E-15 1.61E-18 1.40E-20 1.40E-20
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 561
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.44E-16 4.72E-17 9.08E-17 3.40E-16 3.59E-16 2.06E-15 1.80E-14
8.58E-14
res: 1.03E-09 3.78E-14 2.71E-07 3.38E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 5.82E-19 1.08E-19 3.55E-19 5.85E-17 8.31E-17 4.02E-17 5.85E-16
1.21E-15
res: 8.76E-10 6.82E-14 2.91E-07 2.33E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 562
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7204E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.49E-16 4.72E-17 6.87E-17 2.52E-15 2.02E-16 4.98E-15 2.51E-15
6.66E-14
res: 6.84E-14 2.39E-18 4.51E-11 3.07E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 2.06E-19 8.99E-20 7.90E-20 1.09E-21 1.32E-17 5.21E-16 1.97E-20
5.09E-16
res: 5.23E-16 6.97E-18 3.22E-10 1.24E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 563
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8157E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.40E-16 1.03E-16 8.25E-17 2.48E-15 2.62E-16 4.38E-16 7.28E-15
9.87E-16
res: 4.57E-16 1.07E-09 4.73E-14 1.04E-05
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
res: 3.57E-19 3.50E-19 2.99E-19 1.10E-17 4.39E-17 4.51E-17 1.28E-16
3.33E-16
res: 1.51E-16 7.42E-10 1.19E-13 4.54E-06
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 564
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7277E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.40E-16 1.00E-16 7.21E-17 4.05E-15 1.85E-15 1.28E-16 2.03E-15
1.53E-14
res: 1.13E-16 3.20E-14 1.57E-10 4.48E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 4.46E-19 4.91E-19 1.01E-19 5.30E-17 2.89E-16 2.39E-20 7.63E-17
8.79E-16
res: 1.59E-17 1.26E-15 1.14E-10 2.03E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 565
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6731E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.32E-16 7.58E-17 7.56E-17 3.13E-15 2.86E-15 1.42E-17 1.72E-17
2.59E-19
res: 5.03E-17 6.07E-17 6.09E-17 1.55E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 1.95E-19 2.31E-19 2.33E-19 1.10E-17 1.11E-17 1.31E-20 2.68E-21
1.05E-21
res: 2.29E-19 1.76E-18 1.20E-18 6.59E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 566
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
-5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 1.48E-16 7.85E-17 7.86E-17 1.79E-15 1.99E-15 1.17E-16 7.62E-15
7.48E-15
res: 8.89E-16 6.78E-14 1.79E-15 4.78E-14
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 3.71E-19 2.21E-19 2.23E-19 2.27E-16 2.32E-16 2.12E-19 2.77E-16
2.23E-16
res: 3.46E-19 8.41E-14 4.07E-15 1.45E-13
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 567
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 1.48E-16 7.48E-17 7.14E-17 3.26E-16 7.35E-16 1.60E-15 4.80E-16
8.89E-15
res: 2.19E-16 2.80E-16 2.01E-10 1.24E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 2.70E-19 1.57E-19 9.98E-20 3.04E-17 1.37E-19 3.00E-16 1.22E-19
4.77E-16
res: 4.14E-19 1.32E-16 1.58E-10 5.27E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 568
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 1.31E-16 7.09E-17 7.09E-17 1.07E-15 1.13E-15 3.49E-16 1.48E-17
1.86E-17
res: 2.12E-17 3.73E-16 7.60E-16 7.40E-16
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 3.08E-19 1.03E-19 1.03E-19 2.06E-16 2.56E-16 7.95E-20 1.30E-20
3.59E-21
res: 2.09E-19 9.74E-19 1.20E-15 1.11E-15
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 569
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 6.59E-17 6.59E-17 6.59E-17 3.63E-16 3.63E-16 3.63E-16 1.56E-17
1.56E-17
res: 1.36E-17 1.70E-14 1.53E-15 1.43E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 8.94E-20 8.93E-20 8.72E-20 6.42E-21 6.05E-21 5.94E-21 1.28E-20
1.28E-20
res: 1.47E-21 4.18E-14 2.45E-15 1.95E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 570
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4320E-01 -5.4320E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0145E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 4.5446574047985775E-006
ETOT 57 -49.669127317840 -2.978E-07 4.545E-06 2.104E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371249E-01 hartree
findmin : lambda_predict -4.4252E-01 etotal_predict -4.9669127320E+01
scfcge: WARNING -
Potential-based CG line minimization has trouble to converge.
The algorithm is restarted with more secure parameters.
scfcge: actual 57-25-1 1.0408E-02 -4.966912731784E+01 5.9253E-06
scfcge: predict -4.4252E-01 restart the algorithm
scfcge:
scfcge: start 57-26-0 0.0000E+00 -4.966912731784E+01 5.9253E-06
ITER STEP NUMBER 58
vtorho : enter
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 1 58
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.19E-17 2.21E-17 2.21E-17 2.64E-16 2.59E-16 2.76E-16 5.31E-14
5.65E-14
res: 5.70E-14 8.53E-19 3.41E-18 3.41E-18
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
res: 1.76E-19 5.24E-20 4.98E-20 1.66E-17 1.38E-17 6.61E-18 1.44E-15
1.48E-15
res: 1.49E-15 1.07E-18 1.49E-20 1.49E-20
ene: -1.04E+00 -1.03E+00 -1.03E+00 -5.52E-01 -5.52E-01 -5.52E-01 -4.75E-01
-4.75E-01
ene: -4.75E-01 -4.70E-01 -4.70E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 571
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0399E+00 -1.0297E+00 -1.0297E+00 -5.5161E-01 -5.5161E-01 -5.5161E-01
-4.7495E-01 -4.7495E-01 -4.7495E-01 -4.6961E-01 -4.6961E-01 -4.6961E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 7.32E-17 2.41E-17 4.65E-17 1.95E-16 2.03E-16 1.12E-15 8.83E-15
3.09E-14
res: 7.81E-10 2.88E-14 2.48E-07 3.10E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
res: 3.01E-19 5.35E-20 1.84E-19 4.19E-17 4.96E-17 1.69E-17 2.66E-16
9.11E-16
res: 6.61E-10 4.58E-14 2.65E-07 2.14E-08
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.49E-01 -5.48E-01 -5.05E-01
-4.79E-01
ene: -4.79E-01 -4.72E-01 -4.72E-01 -4.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 572
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0377E+00 -1.0296E+00 -1.0240E+00 -5.4864E-01 -5.4864E-01 -5.4819E-01
-5.0543E-01 -4.7878E-01 -4.7878E-01 -4.7205E-01 -4.7204E-01 -4.7131E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 7.61E-17 2.41E-17 3.51E-17 1.33E-15 1.12E-16 2.59E-15 1.32E-15
3.34E-14
res: 3.42E-14 1.72E-18 4.28E-11 2.13E-10
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
res: 1.06E-19 4.51E-20 4.03E-20 1.76E-21 9.29E-18 2.69E-16 7.21E-21
3.40E-16
res: 2.68E-16 5.29E-18 3.05E-10 8.60E-11
ene: -1.04E+00 -1.03E+00 -1.02E+00 -5.49E-01 -5.45E-01 -5.45E-01 -5.31E-01
-4.85E-01
ene: -4.85E-01 -4.82E-01 -4.73E-01 -4.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 573
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0369E+00 -1.0294E+00 -1.0163E+00 -5.4885E-01 -5.4526E-01 -5.4526E-01
-5.3130E-01 -4.8476E-01 -4.8476E-01 -4.8157E-01 -4.7299E-01 -4.7229E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 7.16E-17 5.26E-17 4.21E-17 1.43E-15 1.46E-16 2.32E-16 3.06E-15
4.74E-16
res: 2.37E-16 7.68E-10 3.03E-14 8.42E-06
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
res: 1.84E-19 1.80E-19 1.49E-19 4.26E-18 2.70E-17 2.08E-17 6.89E-17
1.37E-16
res: 8.02E-17 5.30E-10 7.54E-14 3.69E-06
ene: -1.03E+00 -1.03E+00 -1.02E+00 -5.52E-01 -5.45E-01 -5.45E-01 -5.08E-01
-5.07E-01
ene: -4.88E-01 -4.79E-01 -4.78E-01 -4.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 574
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0348E+00 -1.0251E+00 -1.0232E+00 -5.5199E-01 -5.4504E-01 -5.4484E-01
-5.0826E-01 -5.0699E-01 -4.8840E-01 -4.7903E-01 -4.7816E-01 -4.7280E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 7.16E-17 5.14E-17 3.68E-17 2.00E-15 1.09E-15 7.02E-17 1.07E-15
6.05E-15
res: 5.91E-17 2.85E-14 1.10E-10 4.27E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
res: 2.32E-19 2.55E-19 5.25E-20 2.61E-17 1.61E-16 1.13E-20 4.15E-17
3.40E-16
res: 9.41E-18 2.02E-15 7.97E-11 1.93E-07
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.50E-01 -5.49E-01 -5.41E-01 -5.37E-01
-5.09E-01
ene: -5.02E-01 -4.85E-01 -4.79E-01 -4.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 575
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0339E+00 -1.0242E+00 -1.0163E+00 -5.5004E-01 -5.4903E-01 -5.4080E-01
-5.3717E-01 -5.0862E-01 -5.0173E-01 -4.8526E-01 -4.7865E-01 -4.6731E-01
Non-SCF iterations; k pt # 6 k= 0.50000 0.50000 0.00000 band
residuals:
res: 6.73E-17 3.86E-17 3.86E-17 1.53E-15 1.51E-15 7.12E-18 8.78E-18
1.24E-19
res: 2.54E-17 3.59E-17 3.20E-17 1.15E-08
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
res: 1.01E-19 1.18E-19 1.21E-19 6.34E-18 6.98E-18 2.03E-21 8.46E-22
1.85E-22
res: 1.14E-19 9.64E-19 7.56E-19 4.87E-09
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.52E-01 -5.52E-01 -5.43E-01 -5.38E-01
-5.35E-01
ene: -5.14E-01 -4.86E-01 -4.86E-01 -4.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 576
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0329E+00 -1.0163E+00 -1.0163E+00 -5.5178E-01 -5.5178E-01 -5.4337E-01
-5.3813E-01 -5.3528E-01 -5.1408E-01 -4.8606E-01 -4.8606E-01 -4.7000E-01
Non-SCF iterations; k pt # 7 k= 0.25000 0.25000 0.25000 band
residuals:
res: 7.58E-17 4.01E-17 4.02E-17 1.08E-15 1.06E-15 6.20E-17 3.29E-15
3.05E-15
res: 4.53E-16 3.12E-14 1.10E-15 2.34E-14
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
res: 1.92E-19 1.09E-19 1.10E-19 1.38E-16 1.26E-16 8.49E-20 1.03E-16
9.96E-17
res: 1.84E-19 3.97E-14 2.32E-15 7.11E-14
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.56E-01 -5.56E-01 -5.38E-01 -5.09E-01
-5.09E-01
ene: -5.08E-01 -4.91E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 577
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0287E+00 -1.0231E+00 -1.0231E+00 -5.5555E-01 -5.5555E-01 -5.3833E-01
-5.0935E-01 -5.0935E-01 -5.0848E-01 -4.9133E-01 -4.7806E-01 -4.7806E-01
Non-SCF iterations; k pt # 8 k= 0.50000 0.25000 0.25000 band
residuals:
res: 7.56E-17 3.83E-17 3.65E-17 1.83E-16 3.91E-16 8.91E-16 2.51E-16
3.61E-15
res: 1.14E-16 1.53E-16 1.45E-10 8.74E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
res: 1.38E-19 8.05E-20 5.13E-20 1.57E-17 6.12E-20 1.52E-16 6.03E-20
1.92E-16
res: 1.98E-19 7.50E-17 1.14E-10 3.72E-10
ene: -1.03E+00 -1.02E+00 -1.02E+00 -5.59E-01 -5.56E-01 -5.47E-01 -5.40E-01
-5.10E-01
ene: -5.06E-01 -4.97E-01 -4.76E-01 -4.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 578
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0268E+00 -1.0229E+00 -1.0162E+00 -5.5914E-01 -5.5611E-01 -5.4666E-01
-5.4003E-01 -5.1012E-01 -5.0557E-01 -4.9719E-01 -4.7605E-01 -4.7520E-01
Non-SCF iterations; k pt # 9 k= 0.50000 0.50000 0.25000 band
residuals:
res: 6.70E-17 3.62E-17 3.62E-17 5.71E-16 6.32E-16 1.91E-16 7.47E-18
9.53E-18
res: 1.08E-17 2.03E-16 4.47E-16 4.34E-16
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
res: 1.58E-19 4.27E-20 4.39E-20 1.20E-16 1.33E-16 3.68E-20 1.33E-21
1.19E-21
res: 9.09E-20 5.60E-19 7.05E-16 6.50E-16
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.62E-01 -5.62E-01 -5.58E-01 -5.43E-01
-5.38E-01
ene: -5.07E-01 -4.89E-01 -4.78E-01 -4.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 579
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0247E+00 -1.0161E+00 -1.0161E+00 -5.6229E-01 -5.6229E-01 -5.5841E-01
-5.4329E-01 -5.3814E-01 -5.0666E-01 -4.8878E-01 -4.7768E-01 -4.7768E-01
Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.50000 band
residuals:
res: 3.36E-17 3.36E-17 3.36E-17 1.99E-16 1.99E-16 1.99E-16 7.88E-18
7.88E-18
res: 6.95E-18 2.06E-14 1.20E-15 8.34E-13
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
res: 2.87E-20 2.91E-20 3.12E-20 1.86E-21 2.03E-21 2.11E-21 5.89E-22
5.91E-22
res: 8.64E-22 4.57E-14 2.53E-15 1.12E-12
ene: -1.02E+00 -1.02E+00 -1.02E+00 -5.71E-01 -5.71E-01 -5.71E-01 -5.43E-01
-5.43E-01
ene: -5.34E-01 -4.74E-01 -4.74E-01 -4.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 580
eigenvalues (hartree) for 12 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0160E+00 -1.0160E+00 -1.0160E+00 -5.7062E-01 -5.7062E-01 -5.7062E-01
-5.4320E-01 -5.4320E-01 -5.3444E-01 -4.7441E-01 -4.7441E-01 -4.7441E-01
,Min el dens= 3.0144E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
,Max el dens= 1.0760E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5625
vtorho : exit, residm= 3.6851650970836269E-006
ETOT 58 -49.669127589327 -2.715E-07 3.685E-06 2.185E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4371248E-01 hartree
findmin : lambda_predict -3.2533E-01 etotal_predict -4.9669127591E+01
scfcge : ERROR -
Potential-based CG line minimization not converged after 13 restarts.
Action : read the eventual warnings about lack of convergence.
Some might be relevant. Otherwise, raise nband.
leave_new : decision taken to exit ...
- mixed ab-initio and empirical molecular dynamics with abinit, Valerio Olevano, 02/13/2003
- Re: [abinit-forum] mixed ab-initio and empirical molecular dynamics with abinit, Silvio a Beccara, 02/13/2003
- Generation of alchemical pseudoatoms with abinit, Dubinin, 02/13/2003
- Re: [abinit-forum] Generation of alchemical pseudoatoms with abinit, Andrew M. Rappe, 02/13/2003
- Re: [abinit-forum] mixed ab-initio and empirical molecular dynamics with abinit, Gilles Zerah, 02/18/2003
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