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- From: sara yazdani <sarayazdani@yahoo.com>
- To: forum@abinit.org
- Subject: [abinit-forum] The Total Energy
- Date: Fri, 26 Sep 2008 11:54:03 -0700 (PDT)
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Dear Sir,
By the aid of your kind advice, I could manage to get a complete run. Looking at the article of Mr. Hu and Tu, Phys Rev. B 74, 035434, it seems that the relaxation is going right.
1. But look at the total enery it is awfully wrong!!!! Where am I going wrong?
2. Also, how can I increase tolmxf without being stopped by the code?
I will be thankful to have your kind response.
Regards,
Sara |
ABINIT
Give name for formatted input file:
t13.in
Give name for formatted output file:
t13.out
Give root name for generic input files:
t1xi
Give root name for generic output files:
t1xo
Give root name for generic temporary files:
t1x
.Version 5.6.0 of ABINIT
.(sequential version, prepared for a i686_linux_gcc4.1 computer)
.Copyright (C) 1998-2008 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Fri 26 Sep 2008.
- input file -> t13.in
- output file -> t13.out
- root for input files -> t1xi
- root for output files -> t1xo
instrng : 62 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../../Psps_for_tests/30zn.pspnc
read the values zionpsp= 12.0 , pspcod= 1 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../../../Psps_for_tests/8o.pspnc
read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
iofn2 : deduce mpsang = 3, n1xccc =2501.
invars1m : enter jdtset= 1
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a secondary m plane
symaxes : the symmetry operation no. 3 is a 3-axis
symplanes : the symmetry operation no. 4 is a secondary m plane
symaxes : the symmetry operation no. 5 is a 3-axis
symplanes : the symmetry operation no. 6 is a secondary m plane
symspgr : spgroup= 156 P3 m 1 (=C3v^1)
getkgrid : length of smallest supercell vector (bohr)= 4.299021E+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= 16 and mkmem = 16, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 16 and mkqmem = 16, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 16 and mk1mem = 16, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 2
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a secondary m plane
symaxes : the symmetry operation no. 3 is a 3-axis
symplanes : the symmetry operation no. 4 is a secondary m plane
symaxes : the symmetry operation no. 5 is a 3-axis
symplanes : the symmetry operation no. 6 is a secondary m plane
symspgr : spgroup= 156 P3 m 1 (=C3v^1)
getkgrid : length of smallest supercell vector (bohr)= 4.299021E+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= 16 and mkmem = 16, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 16 and mkqmem = 16, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 16 and mk1mem = 16, ground state wf handled in
core.
invars1 : w90nplot= 0
DATASET 1 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 4.299021E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00
For input ecut= 4.500000E+01 best grid ngfft= 40 40 120
max ecut= 4.593144E+01
getng: value of mgfft= 120 and nfft= 192000
getng: values of ngfft(4),ngfft(5),ngfft(6) 41 41 120
getmpw: optimal value of mpw= 9283
For input ecut= 1.387497E+01 best grid ngfft= 24 24 72
max ecut= 1.653532E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 97
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 3 iscf = 7 xclevel =
1
lmnmax = 2 lnmax = 2 mband = 15 mffmem =
1
P mgfft = 120 mkmem = 16 mpssoang= 3 mpw =
9283
mqgrid = 3001 natom = 2 nfft = 192000 nkpt =
16
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt =
1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 72 nbnd_in_blk= 6 nfft = 41472 npw =
97
================================================================================
P This job should need less than 93.968 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 33.997 Mbytes ; DEN or POT disk file : 1.467 Mbytes.
================================================================================
Biggest array : cg(disk), with 33.9974 MBytes.
memana : allocated an array of 33.997 Mbytes, for testing purposes.
memana : allocated 93.968 Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
getkgrid : length of smallest supercell vector (bohr)= 4.299021E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00
For input ecut= 4.961250E+01 best grid ngfft= 40 40 128
max ecut= 5.225977E+01
getng: value of mgfft= 128 and nfft= 204800
getng: values of ngfft(4),ngfft(5),ngfft(6) 41 41 128
getmpw: optimal value of mpw= 10755
For input ecut= 1.529715E+01 best grid ngfft= 24 24 72
max ecut= 1.653532E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 109
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 3 iscf = 7 xclevel =
1
lmnmax = 2 lnmax = 2 mband = 15 mffmem =
1
P mgfft = 128 mkmem = 16 mpssoang= 3 mpw =
10755
mqgrid = 3001 natom = 2 nfft = 204800 nkpt =
16
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt =
1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 72 nbnd_in_blk= 6 nfft = 41472 npw =
109
================================================================================
P This job should need less than 103.741 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 39.388 Mbytes ; DEN or POT disk file : 1.565 Mbytes.
================================================================================
Biggest array : cg(disk), with 39.3880 MBytes.
memana : allocated an array of 39.388 Mbytes, for testing purposes.
memana : allocated 103.741 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 6.1414587538E+00 6.1414587538E+00 1.9666682221E+01 Bohr
amu 6.53900000E+01 1.59994000E+01
dilatmx1 1.00000000E+00
dilatmx2 1.05000000E+00
ecut 4.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
getwfk1 0
getwfk2 -1
getxred1 0
getxred2 -1
ionmov 3
iprcel 45
istwfk 0 0 0 0 0 0 6 0 0 0
0 0 0 0 0 0
jdtset 1 2
kpt 0.00000000E+00 7.14285714E-02 0.00000000E+00
0.00000000E+00 2.14285714E-01 0.00000000E+00
7.14285714E-02 1.42857143E-01 0.00000000E+00
0.00000000E+00 3.57142857E-01 0.00000000E+00
7.14285714E-02 2.85714286E-01 0.00000000E+00
1.42857143E-01 2.14285714E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
7.14285714E-02 4.28571429E-01 0.00000000E+00
1.42857143E-01 3.57142857E-01 0.00000000E+00
2.14285714E-01 2.85714286E-01 0.00000000E+00
7.14285714E-02 -4.28571429E-01 0.00000000E+00
2.14285714E-01 4.28571429E-01 0.00000000E+00
2.85714286E-01 3.57142857E-01 0.00000000E+00
7.14285714E-02 -2.85714286E-01 0.00000000E+00
2.14285714E-01 -4.28571429E-01 0.00000000E+00
7.14285714E-02 -1.42857143E-01 0.00000000E+00
kptrlen 4.29902113E+01
kptopt 1
kptrlatt 7 -7 0 7 7 0 0 0 1
P mkmem 16
natom 2
nband 15
ndtset 2
ngfft1 40 40 120
ngfft2 40 40 128
nkpt 16
nstep 600
nsym 6
ntime1 150
ntime2 200
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
optcell1 0
optcell2 2
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk -5.00000000E-01 5.00000000E-01 -4.27315706E-34
spgroup 156
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1
tolmxf 5.00000000E-04
tolvrs 1.00000000E-03
typat 1 2
wtk 0.04082 0.04082 0.08163 0.04082 0.08163
0.08163
0.02041 0.08163 0.08163 0.08163 0.08163 0.08163
0.04082 0.08163 0.04082 0.04082
xangst 1.6249600000E+00 9.3817109342E-01 0.0000000000E+00
5.0983088393E-16 1.8763421868E+00 6.5044750000E-01
xcart 3.0707293769E+00 1.7728864324E+00 0.0000000000E+00
9.6344074472E-16 3.5457728647E+00 1.2291676388E+00
xred 6.6666666667E-01 3.3333333333E-01 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 6.2500000000E-02
znucl 30.00000 8.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1
==================================================================
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 16) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
Unit cell volume ucvol= 6.4239893E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 120
ecut(hartree)= 45.000 => boxcut(ratio)= 2.02059
- pspatm: opening atomic psp file ../../../Psps_for_tests/30zn.pspnc
Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
30.00000 12.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.087 10.030 0 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.531 5.098 1 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 19.676 25.084 1 2.3959220 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.15218502894270 6.10618224848563 8.15048456897772
rchrg,fchrg,qchrg
pspatm: epsatm= 56.32828464
--- l ekb(1:nproj) -->
1 1.020535
2 -8.028871
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../../../Psps_for_tests/8o.pspnc
Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
8.00000 6.00000 940714 znucl, 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
1.04230453E+03 ecore*ucvol(ha*bohr**3)
wfconv: 15 bands initialized randomly with npw= 9252, for ikpt= 1
wfconv: 15 bands initialized randomly with npw= 9252, for ikpt= 2
wfconv: 15 bands initialized randomly with npw= 9248, for ikpt= 3
wfconv: 15 bands initialized randomly with npw= 9280, for ikpt= 4
wfconv: 15 bands initialized randomly with npw= 9267, for ikpt= 5
wfconv: 15 bands initialized randomly with npw= 9277, for ikpt= 6
wfconv: 15 bands initialized randomly with npw= 4623, for ikpt= 7
wfconv: 15 bands initialized randomly with npw= 9268, for ikpt= 8
wfconv: 15 bands initialized randomly with npw= 9262, for ikpt= 9
wfconv: 15 bands initialized randomly with npw= 9258, for ikpt= 10
wfconv: 15 bands initialized randomly with npw= 9272, for ikpt= 11
wfconv: 15 bands initialized randomly with npw= 9255, for ikpt= 12
wfconv: 15 bands initialized randomly with npw= 9229, for ikpt= 13
wfconv: 15 bands initialized randomly with npw= 9266, for ikpt= 14
wfconv: 15 bands initialized randomly with npw= 9283, for ikpt= 15
wfconv: 15 bands initialized randomly with npw= 9263, for ikpt= 16
setup2: Arith. and geom. avg. npw (full set) are 9262.367 9262.360
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
initro : for itypat= 1, take decay length= 0.6500,
initro : indeed, coreel= 18.0000, nval= 12 and densty= 0.0000E+00.
initro : for itypat= 2, take decay length= 0.5000,
initro : indeed, coreel= 2.0000, nval= 6 and densty= 0.0000E+00.
================================================================================
Inverse hessian has been initialized.
BROYDEN STEP NUMBER 0
------------------------------------------------------
Cartesian coordinates (bohr)
3.07072937689386E+00 1.77288643235816E+00 0.00000000000000E+00
9.63440744720725E-16 3.54577286471632E+00 1.22916763882013E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
call getng diel
For input ecut= 1.387497E+01 best grid ngfft= 24 24 72
max ecut= 1.653532E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 97
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 120
ecut(hartree)= 45.000 => boxcut(ratio)= 2.02059
ewald : nr and ng are 3 and 36
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 7.76E-01 3.10E-01 5.02E-01 3.16E-01 4.87E-01 3.51E-01 3.37E-01
4.16E-01
res: 4.85E-01 4.78E-01 4.88E-01 5.41E-01 2.98E-01 3.91E-01 4.94E-01
ene: -5.34E-01 -2.99E-01 -2.35E-01 -9.69E-02 -8.54E-02 -4.50E-02 3.99E-02
1.11E-01
ene: 1.57E-01 1.86E-01 2.20E-01 2.59E-01 2.96E-01 4.12E-01 5.13E-01
res: 1.98E-02 8.80E-02 2.31E-01 5.88E-01 5.49E-01 2.13E-01 4.43E-01
1.40E-01
res: 1.65E-01 6.54E-02 1.18E-01 6.36E-02 9.27E-02 1.20E-01 8.89E-02
ene: -1.08E+00 -1.06E+00 -1.04E+00 -1.00E+00 -8.98E-01 -7.57E-01 -2.76E-01
-1.73E-01
ene: -1.61E-01 -7.96E-02 5.03E-02 1.20E-01 1.68E-01 2.10E-01 4.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0838E+00 -1.0596E+00 -1.0359E+00 -1.0025E+00 -8.9781E-01 -7.5661E-01
-2.7581E-01 -1.7292E-01 -1.6099E-01 -7.9591E-02 5.0305E-02 1.1968E-01
1.6764E-01 2.1045E-01 4.1544E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 7.61E-01 4.16E-01 3.66E-01 4.62E-01 3.72E-01 2.71E-01 3.58E-01
3.14E-01
res: 4.95E-01 4.52E-01 5.79E-01 5.64E-01 2.72E-01 3.75E-01 5.72E-01
ene: -7.37E-01 -5.46E-01 -3.71E-01 -2.28E-01 -1.73E-01 -4.35E-02 6.44E-02
1.35E-01
ene: 1.65E-01 1.92E-01 2.41E-01 3.01E-01 3.59E-01 4.39E-01 5.24E-01
res: 1.11E-02 7.24E-02 1.06E-01 4.57E-01 3.74E-01 3.00E-01 2.29E-01
2.44E-01
res: 2.26E-01 2.84E-01 1.12E-01 1.35E-01 8.52E-02 1.12E-01 1.02E-01
ene: -1.10E+00 -1.08E+00 -1.06E+00 -1.01E+00 -9.14E-01 -7.47E-01 -2.83E-01
-1.98E-01
ene: -1.67E-01 -5.21E-02 5.12E-02 1.08E-01 1.71E-01 2.57E-01 3.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0954E+00 -1.0772E+00 -1.0560E+00 -1.0053E+00 -9.1369E-01 -7.4698E-01
-2.8256E-01 -1.9776E-01 -1.6710E-01 -5.2084E-02 5.1196E-02 1.0846E-01
1.7089E-01 2.5728E-01 3.2958E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 5.97E-01 4.08E-01 4.05E-01 4.15E-01 3.64E-01 5.19E-01 3.59E-01
5.66E-01
res: 5.94E-01 4.50E-01 4.00E-01 6.77E-01 3.59E-01 4.18E-01 3.35E-01
ene: -7.07E-01 -5.45E-01 -3.47E-01 -2.07E-01 -1.29E-01 -5.60E-02 -2.38E-03
8.65E-02
ene: 1.75E-01 2.03E-01 2.47E-01 3.07E-01 3.57E-01 4.68E-01 5.57E-01
res: 2.11E-02 2.54E-02 1.16E-01 4.40E-01 3.41E-01 3.18E-01 7.39E-01
1.15E-01
res: 1.32E-01 1.22E-01 1.54E-01 1.11E-01 7.86E-02 8.94E-02 8.64E-02
ene: -1.09E+00 -1.07E+00 -1.05E+00 -1.00E+00 -9.69E-01 -7.54E-01 -2.77E-01
-1.94E-01
ene: -1.78E-01 -6.64E-02 4.43E-02 9.08E-02 1.76E-01 2.29E-01 2.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0925E+00 -1.0737E+00 -1.0461E+00 -1.0030E+00 -9.6945E-01 -7.5399E-01
-2.7700E-01 -1.9371E-01 -1.7810E-01 -6.6380E-02 4.4270E-02 9.0793E-02
1.7603E-01 2.2871E-01 2.7800E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 4.85E-01 5.11E-01 4.19E-01 3.58E-01 4.12E-01 3.15E-01 3.83E-01
3.24E-01
res: 2.95E-01 3.17E-01 3.77E-01 2.73E-01 2.15E-01 1.87E-01 3.52E-01
ene: -6.41E-01 -5.34E-01 -1.83E-01 -1.17E-01 -6.66E-02 5.62E-02 9.25E-02
1.53E-01
ene: 2.30E-01 2.88E-01 3.18E-01 3.65E-01 4.05E-01 4.70E-01 5.25E-01
res: 3.80E-02 1.87E-02 1.71E-01 5.84E-01 6.85E-01 3.56E-01 3.16E-01
1.70E-01
res: 3.11E-01 2.39E-01 2.01E-01 3.52E-01 1.31E-01 7.77E-02 4.29E-02
ene: -1.09E+00 -1.02E+00 -9.97E-01 -9.67E-01 -9.15E-01 -7.24E-01 -3.11E-01
-1.86E-01
ene: -1.37E-01 -4.20E-02 1.03E-01 2.01E-01 2.25E-01 2.95E-01 3.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0890E+00 -1.0230E+00 -9.9675E-01 -9.6654E-01 -9.1459E-01 -7.2437E-01
-3.1149E-01 -1.8610E-01 -1.3662E-01 -4.1957E-02 1.0266E-01 2.0115E-01
2.2525E-01 2.9512E-01 3.4892E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 7.57E-01 5.88E-01 4.33E-01 3.34E-01 2.76E-01 4.37E-01 2.79E-01
3.60E-01
res: 3.04E-01 4.49E-01 2.69E-01 2.99E-01 3.21E-01 4.39E-01 2.59E-01
ene: -6.63E-01 -5.64E-01 -3.37E-01 -1.43E-01 -8.56E-02 -1.59E-02 8.89E-02
1.19E-01
ene: 1.92E-01 2.45E-01 2.93E-01 3.15E-01 3.68E-01 4.54E-01 5.40E-01
res: 1.98E-02 3.34E-02 1.13E-01 2.41E-01 3.58E-01 3.11E-01 2.30E-01
5.09E-01
res: 1.92E-01 1.91E-01 1.28E-01 1.68E-01 1.14E-01 1.09E-01 6.68E-02
ene: -1.09E+00 -1.09E+00 -1.03E+00 -9.66E-01 -9.19E-01 -7.32E-01 -2.93E-01
-1.86E-01
ene: -1.37E-01 -6.47E-02 9.60E-02 1.43E-01 2.08E-01 2.40E-01 3.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0930E+00 -1.0857E+00 -1.0265E+00 -9.6641E-01 -9.1879E-01 -7.3219E-01
-2.9350E-01 -1.8560E-01 -1.3685E-01 -6.4658E-02 9.6004E-02 1.4309E-01
2.0810E-01 2.3998E-01 3.1806E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.71E-01 7.36E-01 3.23E-01 2.26E-01 3.94E-01 3.48E-01 4.04E-01
4.35E-01
res: 2.76E-01 4.10E-01 2.45E-01 3.78E-01 2.31E-01 2.44E-01 3.03E-01
ene: -6.17E-01 -4.68E-01 -2.12E-01 -1.71E-01 -9.55E-02 -1.19E-02 6.80E-02
1.28E-01
ene: 1.88E-01 2.23E-01 2.65E-01 3.33E-01 4.10E-01 4.53E-01 5.17E-01
res: 6.59E-02 6.62E-02 3.46E-01 3.27E-01 2.91E-01 3.53E-01 2.06E-01
3.37E-01
res: 1.50E-01 1.66E-01 1.35E-01 1.95E-01 2.62E-01 9.66E-02 9.42E-02
ene: -1.08E+00 -1.05E+00 -1.02E+00 -9.77E-01 -9.40E-01 -7.16E-01 -3.14E-01
-1.88E-01
ene: -1.17E-01 -1.29E-03 9.08E-02 1.47E-01 1.70E-01 2.81E-01 3.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0822E+00 -1.0478E+00 -1.0162E+00 -9.7660E-01 -9.4004E-01 -7.1626E-01
-3.1436E-01 -1.8821E-01 -1.1714E-01 -1.2932E-03 9.0821E-02 1.4734E-01
1.7031E-01 2.8147E-01 3.3051E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 5.37E-01 3.50E-01 4.53E-01 2.33E-01 5.59E-01 3.02E-01 1.79E-01
2.10E-01
res: 1.52E-01 2.31E-01 4.94E-01 2.60E-01 6.12E-01 5.03E-01 3.78E-01
ene: -5.90E-01 -4.89E-01 -3.17E-01 -1.93E-01 -1.18E-01 2.70E-02 4.80E-02
1.15E-01
ene: 1.74E-01 2.47E-01 2.79E-01 3.26E-01 3.43E-01 3.83E-01 4.56E-01
res: 7.02E-02 7.09E-02 3.81E-01 4.04E-01 2.05E-01 2.24E-01 1.53E-01
3.44E-01
res: 4.09E-01 8.17E-02 2.36E-01 1.08E-01 4.93E-02 5.49E-02 6.34E-02
ene: -1.08E+00 -1.06E+00 -1.02E+00 -1.02E+00 -9.28E-01 -7.22E-01 -3.45E-01
-1.92E-01
ene: -1.70E-01 -5.27E-02 6.88E-02 1.97E-01 2.39E-01 2.67E-01 2.94E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0837E+00 -1.0624E+00 -1.0244E+00 -1.0220E+00 -9.2789E-01 -7.2213E-01
-3.4503E-01 -1.9202E-01 -1.6960E-01 -5.2667E-02 6.8820E-02 1.9674E-01
2.3872E-01 2.6735E-01 2.9355E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 5.43E-01 4.57E-01 2.76E-01 3.56E-01 3.84E-01 4.78E-01 3.25E-01
2.79E-01
res: 2.24E-01 2.54E-01 3.54E-01 3.87E-01 2.49E-01 3.20E-01 5.53E-01
ene: -6.52E-01 -5.64E-01 -3.71E-01 -1.96E-01 -1.89E-02 6.81E-03 5.36E-02
1.31E-01
ene: 2.24E-01 2.64E-01 3.31E-01 3.37E-01 3.73E-01 4.23E-01 4.61E-01
res: 2.38E-02 3.62E-02 6.36E-02 2.17E-01 3.56E-01 4.84E-01 8.57E-02
6.44E-01
res: 1.74E-01 1.82E-01 1.16E-01 9.48E-02 1.32E-01 7.19E-02 1.01E-01
ene: -1.09E+00 -1.08E+00 -1.04E+00 -1.01E+00 -8.64E-01 -7.26E-01 -3.48E-01
-1.92E-01
ene: -1.49E-01 -5.31E-02 7.27E-02 2.10E-01 2.54E-01 2.77E-01 3.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0934E+00 -1.0842E+00 -1.0396E+00 -1.0128E+00 -8.6363E-01 -7.2597E-01
-3.4828E-01 -1.9205E-01 -1.4931E-01 -5.3136E-02 7.2729E-02 2.1049E-01
2.5372E-01 2.7665E-01 3.3681E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 5.00E-01 9.25E-01 5.03E-01 4.00E-01 3.37E-01 2.31E-01 3.83E-01
3.89E-01
res: 2.90E-01 3.81E-01 2.58E-01 3.77E-01 4.03E-01 4.19E-01 2.07E-01
ene: -8.14E-01 -5.04E-01 -3.13E-01 -2.28E-01 -1.37E-01 -2.12E-02 4.89E-02
9.51E-02
ene: 2.29E-01 2.66E-01 3.16E-01 3.56E-01 3.69E-01 4.38E-01 5.02E-01
res: 1.34E-02 5.31E-02 2.31E-01 3.26E-01 1.77E-01 2.63E-01 3.13E-01
3.31E-01
res: 2.33E-01 1.47E-01 1.28E-01 6.81E-02 9.68E-02 8.62E-02 1.12E-01
ene: -1.10E+00 -1.08E+00 -1.04E+00 -9.88E-01 -8.84E-01 -7.22E-01 -3.19E-01
-2.05E-01
ene: -1.54E-01 -5.36E-02 9.43E-02 2.09E-01 2.28E-01 2.98E-01 3.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 54
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0960E+00 -1.0818E+00 -1.0368E+00 -9.8757E-01 -8.8361E-01 -7.2201E-01
-3.1885E-01 -2.0546E-01 -1.5418E-01 -5.3565E-02 9.4330E-02 2.0866E-01
2.2822E-01 2.9804E-01 3.4000E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 5.98E-01 4.22E-01 4.23E-01 3.72E-01 3.85E-01 2.66E-01 2.68E-01
3.15E-01
res: 3.70E-01 2.86E-01 1.92E-01 3.53E-01 3.08E-01 3.79E-01 4.02E-01
ene: -7.58E-01 -4.69E-01 -3.56E-01 -2.35E-01 -1.18E-01 -2.79E-02 7.91E-03
1.46E-01
ene: 2.18E-01 2.42E-01 2.94E-01 3.65E-01 4.06E-01 4.52E-01 4.75E-01
res: 1.79E-02 2.78E-02 1.10E-01 2.78E-02 6.03E-01 3.97E-01 1.38E-01
4.26E-01
res: 1.63E-01 4.37E-01 1.49E-01 6.52E-02 1.42E-01 5.38E-02 7.85E-02
ene: -1.09E+00 -1.08E+00 -1.05E+00 -1.04E+00 -9.30E-01 -7.31E-01 -3.75E-01
-2.20E-01
ene: -1.52E-01 -2.70E-02 1.23E-01 1.60E-01 2.09E-01 2.58E-01 3.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 60
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0944E+00 -1.0820E+00 -1.0498E+00 -1.0388E+00 -9.3003E-01 -7.3060E-01
-3.7452E-01 -2.1972E-01 -1.5224E-01 -2.6978E-02 1.2269E-01 1.6028E-01
2.0863E-01 2.5815E-01 3.2317E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 7.31E-01 4.98E-01 3.61E-01 3.30E-01 2.61E-01 2.88E-01 3.38E-01
2.99E-01
res: 3.36E-01 3.66E-01 5.44E-01 2.81E-01 4.21E-01 3.50E-01 4.74E-01
ene: -7.79E-01 -5.47E-01 -4.49E-01 -2.13E-01 -8.73E-02 1.34E-02 5.89E-02
9.60E-02
ene: 2.29E-01 2.45E-01 2.89E-01 3.15E-01 3.71E-01 4.25E-01 5.31E-01
res: 1.03E-02 5.82E-02 6.29E-02 2.34E-01 5.10E-01 1.15E-01 3.44E-01
2.83E-01
res: 1.89E-01 4.18E-01 3.08E-01 1.06E-01 1.19E-01 9.71E-02 1.07E-01
ene: -1.10E+00 -1.09E+00 -1.05E+00 -1.02E+00 -9.45E-01 -7.24E-01 -3.31E-01
-1.65E-01
ene: -1.35E-01 -4.02E-02 9.40E-02 1.77E-01 1.96E-01 2.90E-01 3.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 66
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0961E+00 -1.0866E+00 -1.0467E+00 -1.0169E+00 -9.4529E-01 -7.2369E-01
-3.3099E-01 -1.6483E-01 -1.3492E-01 -4.0150E-02 9.4037E-02 1.7688E-01
1.9604E-01 2.8993E-01 3.3353E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 4.48E-01 5.20E-01 2.95E-01 3.92E-01 3.18E-01 2.71E-01 3.18E-01
3.00E-01
res: 2.58E-01 2.83E-01 4.07E-01 2.01E-01 3.48E-01 2.06E-01 3.41E-01
ene: -5.95E-01 -4.76E-01 -2.50E-01 -1.89E-01 -6.89E-02 2.11E-02 7.17E-02
1.34E-01
ene: 1.99E-01 2.57E-01 3.21E-01 3.62E-01 3.77E-01 4.06E-01 4.35E-01
res: 5.09E-02 6.65E-02 3.17E-01 2.24E-01 4.88E-01 2.17E-01 3.72E-01
3.76E-01
res: 4.06E-01 1.66E-01 9.02E-02 6.03E-02 7.08E-02 4.90E-02 7.71E-02
ene: -1.08E+00 -1.04E+00 -1.01E+00 -9.71E-01 -9.05E-01 -7.16E-01 -3.25E-01
-2.12E-01
ene: -1.58E-01 -6.34E-02 1.13E-01 1.68E-01 2.45E-01 2.75E-01 3.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 72
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0822E+00 -1.0393E+00 -1.0118E+00 -9.7084E-01 -9.0542E-01 -7.1585E-01
-3.2534E-01 -2.1175E-01 -1.5756E-01 -6.3370E-02 1.1257E-01 1.6784E-01
2.4477E-01 2.7503E-01 3.4515E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 4.36E-01 6.18E-01 2.76E-01 3.26E-01 3.98E-01 2.70E-01 1.94E-01
4.48E-01
res: 3.85E-01 2.08E-01 2.14E-01 3.64E-01 3.40E-01 3.32E-01 3.26E-01
ene: -8.05E-01 -5.70E-01 -3.17E-01 -2.51E-01 -8.82E-02 -1.48E-03 6.50E-02
1.35E-01
ene: 2.35E-01 2.83E-01 3.19E-01 3.54E-01 3.63E-01 4.01E-01 4.29E-01
res: 1.42E-02 3.25E-02 1.36E-01 6.89E-02 4.57E-01 5.45E-01 2.69E-01
3.46E-01
res: 3.11E-01 8.52E-02 1.89E-01 2.21E-01 9.43E-02 1.74E-01 9.93E-02
ene: -1.09E+00 -1.08E+00 -1.02E+00 -9.80E-01 -9.43E-01 -7.13E-01 -3.63E-01
-2.18E-01
ene: -1.44E-01 2.51E-02 1.66E-01 2.37E-01 2.69E-01 3.02E-01 3.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 78
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0949E+00 -1.0784E+00 -1.0167E+00 -9.8034E-01 -9.4324E-01 -7.1274E-01
-3.6272E-01 -2.1811E-01 -1.4432E-01 2.5113E-02 1.6641E-01 2.3684E-01
2.6934E-01 3.0160E-01 3.5130E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 7.81E-01 5.14E-01 3.72E-01 3.99E-01 4.65E-01 3.18E-01 3.56E-01
3.32E-01
res: 3.59E-01 5.07E-01 2.91E-01 6.09E-01 4.29E-01 5.63E-01 2.78E-01
ene: -7.50E-01 -6.08E-01 -5.06E-01 -1.76E-01 -1.00E-01 -2.22E-02 5.82E-02
9.57E-02
ene: 1.69E-01 1.98E-01 2.76E-01 2.93E-01 4.12E-01 4.70E-01 5.64E-01
res: 1.75E-02 4.90E-02 3.54E-02 5.24E-01 1.20E-01 1.42E-01 4.79E-01
4.41E-01
res: 2.57E-01 2.32E-01 1.25E-01 1.08E-01 1.70E-01 8.19E-02 1.16E-01
ene: -1.09E+00 -1.09E+00 -1.04E+00 -9.89E-01 -9.32E-01 -7.42E-01 -3.23E-01
-1.84E-01
ene: -1.34E-01 -8.10E-02 6.84E-02 1.30E-01 1.77E-01 2.23E-01 3.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 84
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0943E+00 -1.0906E+00 -1.0442E+00 -9.8933E-01 -9.3196E-01 -7.4187E-01
-3.2286E-01 -1.8380E-01 -1.3425E-01 -8.1033E-02 6.8434E-02 1.2990E-01
1.7702E-01 2.2314E-01 3.2349E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 5.42E-01 3.73E-01 4.43E-01 5.49E-01 2.80E-01 2.65E-01 3.20E-01
3.57E-01
res: 2.35E-01 3.23E-01 4.53E-01 3.75E-01 4.28E-01 5.32E-01 3.31E-01
ene: -8.09E-01 -5.30E-01 -4.58E-01 -2.19E-01 -1.01E-01 -4.39E-03 4.37E-02
1.46E-01
ene: 2.13E-01 2.37E-01 2.95E-01 3.36E-01 3.94E-01 4.93E-01 5.02E-01
res: 1.07E-02 6.19E-02 5.97E-02 1.21E-01 3.85E-01 1.36E-01 2.97E-01
6.14E-01
res: 2.79E-01 1.84E-01 4.66E-02 5.27E-02 6.09E-02 7.24E-02 7.95E-02
ene: -1.09E+00 -1.08E+00 -1.02E+00 -9.61E-01 -8.72E-01 -7.28E-01 -3.31E-01
-1.96E-01
ene: -1.28E-01 -2.92E-02 1.20E-01 1.76E-01 1.98E-01 2.90E-01 3.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 90
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0946E+00 -1.0836E+00 -1.0176E+00 -9.6150E-01 -8.7189E-01 -7.2826E-01
-3.3064E-01 -1.9596E-01 -1.2810E-01 -2.9166E-02 1.2041E-01 1.7645E-01
1.9806E-01 2.9047E-01 3.5781E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 6.12E-01 4.66E-01 4.46E-01 4.51E-01 5.47E-01 3.54E-01 4.90E-01
3.52E-01
res: 3.80E-01 3.42E-01 4.28E-01 6.42E-01 4.75E-01 5.65E-01 4.72E-01
ene: -7.50E-01 -5.07E-01 -2.63E-01 -1.52E-01 -9.90E-02 -7.41E-02 4.21E-02
1.24E-01
ene: 1.58E-01 2.00E-01 2.70E-01 3.06E-01 3.78E-01 4.31E-01 5.47E-01
res: 2.39E-02 2.43E-02 1.02E-01 5.96E-01 6.07E-01 4.83E-01 3.56E-01
1.56E-01
res: 1.51E-01 5.30E-02 1.72E-01 1.18E-01 9.00E-02 1.60E-01 1.71E-01
ene: -1.09E+00 -1.08E+00 -1.05E+00 -9.94E-01 -9.32E-01 -7.57E-01 -2.91E-01
-1.79E-01
ene: -1.63E-01 -9.91E-02 4.02E-02 1.03E-01 1.95E-01 2.50E-01 4.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 96
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0940E+00 -1.0822E+00 -1.0456E+00 -9.9422E-01 -9.3226E-01 -7.5677E-01
-2.9099E-01 -1.7934E-01 -1.6280E-01 -9.9052E-02 4.0237E-02 1.0335E-01
1.9497E-01 2.4977E-01 4.2966E-01
Total charge density [el/Bohr^3]
, Maximum= 1.5886E+00 at reduced coord. 0.7000 0.4000 0.9667
, Minimum= 5.7184E-04 at reduced coord. 0.0000 0.0000 0.6500
ETOT 1 -76.229974438504 -7.623E+01 7.386E-01 7.074E+03 3.498E-02
3.498E-02
scprqt: <Vxc>= -2.0069898E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 4.69911E+00 2.52655E+00 2.06867E+00 2.06867E+00 1.87178E+00
6-10 : 1.68197E+00 1.62164E+00 1.62164E+00 1.38990E+00 1.34659E+00
11-15: 1.32774E+00 1.32774E+00 1.29392E+00 1.29392E+00 1.25963E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00257E+00 1.00259E+00 1.00259E+00 1.00261E+00
Simple mixing update:
residual square of the potential : 2888.92529420064
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.27E-03 4.59E-03 8.22E-03 1.10E-02 2.08E-02 1.85E-02 1.34E-02
6.10E-03
res: 8.11E-03 1.09E-02 8.76E-03 8.26E-03 3.08E-03 6.30E-03 1.26E-02
ene: -9.51E-01 -5.70E-01 -5.67E-01 -5.44E-01 -5.39E-01 -5.38E-01 -4.26E-01
-3.55E-01
ene: -3.49E-01 -2.69E-01 -1.03E-01 2.76E-02 9.06E-02 1.20E-01 1.39E-01
res: 7.55E-06 2.50E-05 4.19E-05 2.36E-05 3.73E-06 2.34E-05 4.83E-06
1.42E-05
res: 9.51E-06 2.30E-05 2.08E-05 2.01E-05 3.37E-05 9.42E-05 8.41E-06
ene: -9.51E-01 -5.72E-01 -5.71E-01 -5.45E-01 -5.39E-01 -5.39E-01 -4.27E-01
-3.56E-01
ene: -3.50E-01 -2.72E-01 -1.05E-01 2.55E-02 8.95E-02 1.17E-01 1.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 102
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.5104E-01 -5.7158E-01 -5.7068E-01 -5.4536E-01 -5.3879E-01 -5.3858E-01
-4.2684E-01 -3.5560E-01 -3.4979E-01 -2.7173E-01 -1.0505E-01 2.5465E-02
8.9481E-02 1.1699E-01 1.3754E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 4.30E-03 4.40E-03 8.22E-03 1.02E-02 1.14E-02 1.15E-02 1.44E-02
5.05E-03
res: 6.37E-03 1.12E-02 5.15E-03 4.94E-03 5.17E-03 9.28E-03 7.81E-03
ene: -9.45E-01 -5.68E-01 -5.64E-01 -5.45E-01 -5.39E-01 -5.36E-01 -4.25E-01
-3.86E-01
ene: -3.64E-01 -2.39E-01 -6.95E-02 3.30E-02 5.77E-02 1.25E-01 1.51E-01
res: 1.02E-05 4.84E-05 2.37E-05 1.61E-05 1.95E-05 1.94E-05 2.36E-05
9.73E-06
res: 7.79E-06 4.42E-05 1.92E-05 4.56E-05 5.70E-05 3.40E-04 6.50E-04
ene: -9.45E-01 -5.71E-01 -5.65E-01 -5.46E-01 -5.39E-01 -5.37E-01 -4.27E-01
-3.87E-01
ene: -3.64E-01 -2.43E-01 -7.15E-02 2.74E-02 5.47E-02 1.18E-01 1.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 108
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.4491E-01 -5.7108E-01 -5.6524E-01 -5.4605E-01 -5.3918E-01 -5.3694E-01
-4.2739E-01 -3.8704E-01 -3.6395E-01 -2.4334E-01 -7.1477E-02 2.7449E-02
5.4722E-02 1.1752E-01 1.4472E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.13E-03 4.98E-03 8.29E-03 9.80E-03 9.01E-03 9.31E-03 1.87E-02
4.51E-03
res: 5.63E-03 1.44E-02 4.22E-03 1.76E-03 8.87E-03 6.28E-03 6.23E-03
ene: -9.46E-01 -5.70E-01 -5.66E-01 -5.45E-01 -5.39E-01 -5.37E-01 -4.23E-01
-3.82E-01
ene: -3.62E-01 -2.46E-01 -7.73E-02 3.72E-02 5.66E-02 1.12E-01 1.33E-01
res: 5.97E-06 1.46E-05 1.57E-05 1.74E-05 5.16E-06 1.46E-05 9.49E-06
5.75E-06
res: 3.80E-06 1.32E-05 4.22E-06 3.96E-06 2.51E-05 2.74E-05 1.82E-05
ene: -9.46E-01 -5.71E-01 -5.67E-01 -5.46E-01 -5.39E-01 -5.37E-01 -4.25E-01
-3.83E-01
ene: -3.62E-01 -2.49E-01 -7.81E-02 3.66E-02 5.58E-02 1.11E-01 1.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 114
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.4630E-01 -5.7128E-01 -5.6660E-01 -5.4591E-01 -5.3920E-01 -5.3730E-01
-4.2483E-01 -3.8279E-01 -3.6180E-01 -2.4879E-01 -7.8078E-02 3.6646E-02
5.5785E-02 1.1055E-01 1.3242E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.10E-03 9.35E-03 1.00E-02 1.67E-02 1.29E-02 1.41E-02 1.62E-02
4.44E-03
res: 1.12E-02 1.99E-02 7.86E-03 1.09E-02 6.72E-03 5.52E-03 8.41E-03
ene: -9.37E-01 -5.63E-01 -5.56E-01 -5.43E-01 -5.38E-01 -5.34E-01 -4.63E-01
-3.83E-01
ene: -3.80E-01 -2.06E-01 -6.64E-02 4.01E-03 9.79E-02 1.48E-01 1.84E-01
res: 4.70E-06 3.66E-05 3.39E-05 3.53E-05 1.89E-05 2.63E-05 4.21E-06
4.54E-06
res: 1.98E-05 2.27E-05 8.56E-06 1.09E-04 7.51E-05 4.09E-05 3.35E-03
ene: -9.37E-01 -5.66E-01 -5.58E-01 -5.45E-01 -5.39E-01 -5.35E-01 -4.63E-01
-3.84E-01
ene: -3.82E-01 -2.09E-01 -6.79E-02 9.24E-04 9.38E-02 1.43E-01 1.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 120
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3700E-01 -5.6643E-01 -5.5822E-01 -5.4455E-01 -5.3891E-01 -5.3454E-01
-4.6349E-01 -3.8410E-01 -3.8193E-01 -2.0881E-01 -6.7885E-02 9.2401E-04
9.3829E-02 1.4312E-01 1.4664E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 4.25E-03 8.93E-03 8.36E-03 9.91E-03 1.79E-02 1.61E-02 1.57E-02
4.43E-03
res: 1.07E-02 1.77E-02 9.47E-03 8.62E-03 1.08E-02 7.40E-03 8.16E-03
ene: -9.38E-01 -5.66E-01 -5.59E-01 -5.45E-01 -5.39E-01 -5.34E-01 -4.53E-01
-3.89E-01
ene: -3.78E-01 -2.15E-01 -5.10E-02 -1.18E-03 8.27E-02 1.34E-01 1.54E-01
res: 4.64E-06 2.44E-05 2.46E-05 3.01E-05 1.21E-05 2.28E-05 5.90E-06
5.05E-06
res: 1.00E-05 6.85E-06 1.14E-05 6.03E-05 1.88E-05 3.94E-04 2.99E-04
ene: -9.38E-01 -5.67E-01 -5.60E-01 -5.46E-01 -5.39E-01 -5.35E-01 -4.53E-01
-3.89E-01
ene: -3.79E-01 -2.16E-01 -5.31E-02 -4.97E-03 8.10E-02 1.28E-01 1.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 126
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3845E-01 -5.6704E-01 -5.5980E-01 -5.4579E-01 -5.3911E-01 -5.3480E-01
-4.5313E-01 -3.8913E-01 -3.7895E-01 -2.1577E-01 -5.3077E-02 -4.9666E-03
8.1020E-02 1.2772E-01 1.4658E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 4.73E-03 7.19E-03 1.20E-02 9.12E-03 1.74E-02 2.01E-02 2.07E-02
3.85E-03
res: 1.28E-02 1.22E-02 9.07E-03 5.31E-03 6.31E-03 7.63E-03 1.03E-02
ene: -9.39E-01 -5.64E-01 -5.57E-01 -5.46E-01 -5.38E-01 -5.34E-01 -4.43E-01
-3.92E-01
ene: -3.76E-01 -2.18E-01 -3.81E-02 -5.97E-03 7.20E-02 1.16E-01 1.58E-01
res: 1.15E-05 3.85E-05 7.86E-05 1.54E-05 3.71E-05 3.14E-05 2.88E-05
2.37E-05
res: 3.86E-05 2.97E-06 1.71E-06 2.72E-05 3.50E-05 2.44E-04 2.00E-04
ene: -9.39E-01 -5.67E-01 -5.61E-01 -5.47E-01 -5.39E-01 -5.35E-01 -4.45E-01
-3.94E-01
ene: -3.79E-01 -2.19E-01 -3.83E-02 -7.78E-03 6.88E-02 1.13E-01 1.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 132
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3926E-01 -5.6664E-01 -5.6118E-01 -5.4654E-01 -5.3925E-01 -5.3484E-01
-4.4522E-01 -3.9385E-01 -3.7884E-01 -2.1895E-01 -3.8332E-02 -7.7830E-03
6.8844E-02 1.1293E-01 1.4474E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 8.30E-03 7.42E-03 6.50E-03 7.81E-03 1.36E-02 8.39E-03 9.07E-03
3.95E-03
res: 3.24E-03 8.57E-03 9.35E-03 1.22E-02 3.92E-03 9.40E-03 5.35E-03
ene: -9.33E-01 -5.62E-01 -5.54E-01 -5.38E-01 -5.36E-01 -5.32E-01 -4.88E-01
-3.90E-01
ene: -3.77E-01 -1.82E-01 -8.96E-02 3.51E-02 1.08E-01 1.65E-01 2.11E-01
res: 2.15E-06 1.43E-05 2.43E-05 7.86E-06 2.70E-05 7.78E-05 9.37E-06
3.22E-06
res: 7.93E-06 3.93E-05 2.10E-04 1.84E-04 7.52E-05 4.60E-05 2.44E-04
ene: -9.33E-01 -5.63E-01 -5.55E-01 -5.38E-01 -5.37E-01 -5.35E-01 -4.89E-01
-3.90E-01
ene: -3.78E-01 -1.84E-01 -1.02E-01 2.54E-02 1.06E-01 1.63E-01 1.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 138
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3338E-01 -5.6324E-01 -5.5524E-01 -5.3815E-01 -5.3730E-01 -5.3472E-01
-4.8874E-01 -3.9020E-01 -3.7783E-01 -1.8386E-01 -1.0234E-01 2.5403E-02
1.0640E-01 1.6340E-01 1.9176E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.42E-03 3.67E-03 8.14E-03 1.58E-02 1.50E-02 1.31E-02 1.08E-02
5.14E-03
res: 6.57E-03 1.19E-02 5.71E-03 1.67E-02 4.26E-03 9.99E-03 7.33E-03
ene: -9.33E-01 -5.61E-01 -5.55E-01 -5.39E-01 -5.36E-01 -5.33E-01 -4.84E-01
-3.96E-01
ene: -3.75E-01 -1.81E-01 -9.06E-02 4.22E-02 1.11E-01 1.39E-01 1.69E-01
res: 3.12E-06 2.39E-05 1.66E-05 3.52E-05 4.04E-05 3.21E-05 1.96E-05
5.08E-06
res: 2.07E-05 2.59E-05 5.60E-05 3.05E-04 1.19E-04 4.08E-04 1.99E-04
ene: -9.33E-01 -5.62E-01 -5.56E-01 -5.40E-01 -5.38E-01 -5.34E-01 -4.86E-01
-3.96E-01
ene: -3.76E-01 -1.84E-01 -9.44E-02 2.42E-02 1.03E-01 1.28E-01 1.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 144
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3340E-01 -5.6239E-01 -5.5552E-01 -5.3972E-01 -5.3761E-01 -5.3377E-01
-4.8596E-01 -3.9592E-01 -3.7642E-01 -1.8442E-01 -9.4398E-02 2.4220E-02
1.0319E-01 1.2823E-01 1.5875E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 8.34E-03 6.79E-03 8.89E-03 1.04E-02 1.10E-02 1.17E-02 1.89E-02
3.91E-03
res: 4.10E-03 1.20E-02 7.39E-03 1.30E-02 4.76E-03 3.80E-03 1.67E-02
ene: -9.33E-01 -5.58E-01 -5.55E-01 -5.42E-01 -5.37E-01 -5.32E-01 -4.76E-01
-4.07E-01
ene: -3.74E-01 -1.83E-01 -7.13E-02 2.48E-02 7.66E-02 1.31E-01 1.55E-01
res: 4.89E-06 2.39E-05 1.99E-05 2.49E-05 2.37E-05 2.09E-05 1.89E-05
2.84E-06
res: 9.35E-06 8.07E-06 1.53E-05 3.39E-05 2.12E-05 9.95E-06 2.48E-05
ene: -9.33E-01 -5.60E-01 -5.56E-01 -5.43E-01 -5.38E-01 -5.33E-01 -4.79E-01
-4.08E-01
ene: -3.75E-01 -1.85E-01 -7.38E-02 2.02E-02 7.49E-02 1.30E-01 1.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 150
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3346E-01 -5.6020E-01 -5.5601E-01 -5.4329E-01 -5.3771E-01 -5.3251E-01
-4.7888E-01 -4.0775E-01 -3.7504E-01 -1.8535E-01 -7.3751E-02 2.0219E-02
7.4879E-02 1.2995E-01 1.5257E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 4.16E-03 7.06E-03 6.24E-03 7.30E-03 1.61E-02 1.09E-02 1.49E-02
2.53E-03
res: 1.00E-02 1.19E-02 9.72E-03 4.68E-03 6.92E-03 6.65E-03 5.72E-03
ene: -9.33E-01 -5.57E-01 -5.54E-01 -5.46E-01 -5.37E-01 -5.31E-01 -4.70E-01
-4.18E-01
ene: -3.73E-01 -1.85E-01 -4.93E-02 1.23E-02 5.91E-02 1.43E-01 1.62E-01
res: 9.23E-06 2.15E-05 2.80E-05 1.51E-05 2.34E-05 1.60E-05 7.99E-06
5.63E-06
res: 2.21E-05 6.62E-06 8.45E-06 7.55E-06 1.91E-04 1.49E-04 2.23E-04
ene: -9.33E-01 -5.58E-01 -5.56E-01 -5.47E-01 -5.38E-01 -5.32E-01 -4.72E-01
-4.18E-01
ene: -3.75E-01 -1.86E-01 -5.03E-02 1.14E-02 5.01E-02 1.37E-01 1.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 156
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3350E-01 -5.5822E-01 -5.5576E-01 -5.4672E-01 -5.3775E-01 -5.3176E-01
-4.7167E-01 -4.1812E-01 -3.7451E-01 -1.8588E-01 -5.0272E-02 1.1386E-02
5.0063E-02 1.3690E-01 1.5095E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 6.33E-03 2.29E-03 6.89E-03 1.02E-02 1.33E-02 1.39E-02 1.54E-02
7.10E-03
res: 5.07E-03 8.55E-03 7.60E-03 7.70E-03 7.02E-03 1.28E-02 6.23E-03
ene: -9.35E-01 -5.62E-01 -5.57E-01 -5.43E-01 -5.38E-01 -5.33E-01 -4.69E-01
-3.92E-01
ene: -3.78E-01 -1.97E-01 -7.36E-02 1.49E-02 1.10E-01 1.47E-01 2.11E-01
res: 4.65E-06 1.61E-05 1.27E-05 2.15E-05 1.48E-05 1.62E-05 2.41E-05
2.84E-06
res: 7.72E-06 8.57E-06 8.79E-06 1.34E-04 2.36E-04 2.37E-04 4.19E-03
ene: -9.35E-01 -5.64E-01 -5.57E-01 -5.43E-01 -5.38E-01 -5.34E-01 -4.73E-01
-3.92E-01
ene: -3.79E-01 -1.98E-01 -7.51E-02 9.77E-03 9.89E-02 1.33E-01 1.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 162
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3522E-01 -5.6408E-01 -5.5701E-01 -5.4337E-01 -5.3847E-01 -5.3393E-01
-4.7266E-01 -3.9222E-01 -3.7885E-01 -1.9811E-01 -7.5144E-02 9.7660E-03
9.8931E-02 1.3331E-01 1.4479E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.89E-03 1.12E-02 7.73E-03 1.60E-02 1.40E-02 1.61E-02 1.69E-02
3.15E-03
res: 3.43E-03 1.22E-02 7.11E-03 7.80E-03 1.20E-02 1.11E-02 6.91E-03
ene: -9.32E-01 -5.57E-01 -5.52E-01 -5.43E-01 -5.38E-01 -5.28E-01 -4.80E-01
-4.25E-01
ene: -3.72E-01 -1.73E-01 -6.34E-02 3.08E-02 5.81E-02 1.44E-01 1.93E-01
res: 5.02E-06 1.93E-05 2.69E-05 1.60E-05 1.77E-05 3.37E-05 2.25E-05
1.60E-06
res: 3.63E-06 4.16E-06 2.42E-05 3.56E-05 2.21E-04 2.20E-04 3.33E-04
ene: -9.32E-01 -5.57E-01 -5.53E-01 -5.44E-01 -5.39E-01 -5.29E-01 -4.81E-01
-4.25E-01
ene: -3.72E-01 -1.74E-01 -6.53E-02 2.88E-02 4.14E-02 1.35E-01 1.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 168
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3206E-01 -5.5736E-01 -5.5317E-01 -5.4405E-01 -5.3854E-01 -5.2947E-01
-4.8130E-01 -4.2496E-01 -3.7228E-01 -1.7363E-01 -6.5325E-02 2.8783E-02
4.1431E-02 1.3526E-01 1.7655E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 6.14E-03 5.34E-03 1.09E-02 9.33E-03 1.69E-02 1.69E-02 1.52E-02
3.21E-03
res: 5.86E-03 1.17E-02 9.39E-03 8.36E-03 1.42E-02 1.00E-02 1.10E-02
ene: -9.31E-01 -5.55E-01 -5.48E-01 -5.44E-01 -5.38E-01 -5.26E-01 -4.76E-01
-4.37E-01
ene: -3.69E-01 -1.63E-01 -4.64E-02 1.96E-02 3.93E-02 1.51E-01 2.36E-01
res: 7.15E-06 2.18E-05 2.45E-05 3.25E-05 4.06E-05 2.56E-05 7.23E-05
4.88E-06
res: 2.60E-05 4.47E-05 5.65E-05 4.96E-05 6.22E-05 2.52E-04 1.86E-03
ene: -9.31E-01 -5.57E-01 -5.49E-01 -5.45E-01 -5.41E-01 -5.27E-01 -4.81E-01
-4.37E-01
ene: -3.71E-01 -1.67E-01 -5.44E-02 1.40E-02 3.50E-02 1.45E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 174
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3130E-01 -5.5679E-01 -5.4861E-01 -5.4500E-01 -5.4073E-01 -5.2682E-01
-4.8064E-01 -4.3740E-01 -3.7083E-01 -1.6652E-01 -5.4430E-02 1.4006E-02
3.4960E-02 1.4475E-01 2.1470E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 5.40E-03 3.21E-03 1.08E-02 8.67E-03 1.18E-02 1.01E-02 1.70E-02
6.13E-03
res: 5.67E-03 9.52E-03 6.00E-03 5.42E-03 8.53E-03 5.80E-03 8.66E-03
ene: -9.42E-01 -5.67E-01 -5.62E-01 -5.45E-01 -5.39E-01 -5.35E-01 -4.33E-01
-3.89E-01
ene: -3.71E-01 -2.32E-01 -5.61E-02 1.20E-02 6.22E-02 1.29E-01 1.35E-01
res: 6.81E-06 3.89E-05 1.92E-05 2.31E-05 9.14E-06 1.62E-05 1.09E-05
7.45E-06
res: 6.66E-06 7.67E-06 9.37E-06 1.28E-05 2.41E-06 1.27E-05 1.52E-04
ene: -9.42E-01 -5.70E-01 -5.63E-01 -5.46E-01 -5.39E-01 -5.36E-01 -4.34E-01
-3.90E-01
ene: -3.71E-01 -2.33E-01 -5.80E-02 1.05E-02 6.15E-02 1.28E-01 1.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 180
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.4241E-01 -5.6978E-01 -5.6324E-01 -5.4627E-01 -5.3932E-01 -5.3604E-01
-4.3424E-01 -3.8993E-01 -3.7121E-01 -2.3299E-01 -5.7966E-02 1.0506E-02
6.1495E-02 1.2804E-01 1.3127E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.17E-03 4.13E-03 1.28E-02 1.01E-02 1.97E-02 1.74E-02 1.46E-02
5.04E-03
res: 3.94E-03 1.06E-02 9.23E-03 8.75E-03 7.55E-03 8.35E-03 9.05E-03
ene: -9.36E-01 -5.60E-01 -5.58E-01 -5.46E-01 -5.38E-01 -5.33E-01 -4.57E-01
-4.06E-01
ene: -3.76E-01 -2.01E-01 -2.74E-02 -6.64E-03 7.12E-02 1.21E-01 1.65E-01
res: 4.37E-06 1.99E-05 3.46E-05 1.60E-05 1.42E-05 9.34E-06 1.44E-05
3.75E-06
res: 1.59E-05 1.37E-05 3.47E-05 5.61E-05 7.72E-05 4.39E-05 2.51E-04
ene: -9.36E-01 -5.62E-01 -5.59E-01 -5.47E-01 -5.38E-01 -5.34E-01 -4.58E-01
-4.06E-01
ene: -3.78E-01 -2.03E-01 -3.05E-02 -1.15E-02 6.25E-02 1.17E-01 1.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 186
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3607E-01 -5.6159E-01 -5.5940E-01 -5.4694E-01 -5.3847E-01 -5.3355E-01
-4.5837E-01 -4.0600E-01 -3.7791E-01 -2.0259E-01 -3.0542E-02 -1.1543E-02
6.2494E-02 1.1741E-01 1.5292E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 5.14E-03 5.78E-03 4.53E-03 1.31E-02 1.27E-02 1.09E-02 1.32E-02
6.63E-03
res: 1.04E-02 7.04E-03 3.61E-03 4.47E-03 9.93E-03 5.21E-03 7.84E-03
ene: -9.49E-01 -5.69E-01 -5.68E-01 -5.45E-01 -5.38E-01 -5.37E-01 -4.23E-01
-3.66E-01
ene: -3.53E-01 -2.62E-01 -9.40E-02 3.42E-02 9.20E-02 1.03E-01 1.46E-01
res: 7.07E-06 3.01E-05 2.10E-05 2.87E-05 1.00E-05 3.06E-05 1.57E-05
2.31E-05
res: 1.52E-05 5.76E-06 1.27E-05 3.31E-05 6.68E-05 1.81E-04 1.42E-04
ene: -9.49E-01 -5.72E-01 -5.69E-01 -5.46E-01 -5.39E-01 -5.38E-01 -4.25E-01
-3.68E-01
ene: -3.54E-01 -2.63E-01 -9.54E-02 3.06E-02 8.92E-02 9.67E-02 1.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 192
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.4936E-01 -5.7167E-01 -5.6923E-01 -5.4551E-01 -5.3895E-01 -5.3819E-01
-4.2507E-01 -3.6760E-01 -3.5402E-01 -2.6253E-01 -9.5402E-02 3.0622E-02
8.9216E-02 9.6712E-02 1.4141E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3802E+00 at reduced coord. 0.7250 0.4000 0.9667
, Minimum= 3.0979E-08 at reduced coord. 0.2000 0.4500 0.5167
ETOT 2 -77.945487940326 -1.716E+00 4.190E-03 1.471E+03 2.953E-02
5.445E-03
scprqt: <Vxc>= -1.4697245E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.749 0.251
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.91E-04 2.32E-04 2.18E-04 1.71E-04 1.22E-05 2.10E-05 6.50E-04
2.46E-04
res: 2.17E-04 6.18E-04 1.39E-03 1.11E-03 6.47E-04 1.48E-03 1.68E-03
ene: -8.18E-01 -4.68E-01 -4.67E-01 -4.48E-01 -4.42E-01 -4.42E-01 -3.08E-01
-2.27E-01
ene: -2.20E-01 -1.56E-01 -9.85E-03 7.02E-02 1.43E-01 1.82E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 198
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1779E-01 -4.6789E-01 -4.6721E-01 -4.4762E-01 -4.4224E-01 -4.4221E-01
-3.0832E-01 -2.2716E-01 -2.2000E-01 -1.5554E-01 -9.8468E-03 7.0167E-02
1.4251E-01 1.8214E-01 2.4740E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.78E-04 2.43E-04 2.23E-04 1.06E-04 1.27E-05 4.92E-05 4.74E-04
3.81E-04
res: 2.18E-04 6.28E-04 1.25E-03 1.34E-03 1.38E-03 7.08E-04 1.03E-02
ene: -8.11E-01 -4.67E-01 -4.62E-01 -4.48E-01 -4.42E-01 -4.41E-01 -3.05E-01
-2.63E-01
ene: -2.34E-01 -1.29E-01 2.77E-02 9.12E-02 1.49E-01 1.74E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 204
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1132E-01 -4.6654E-01 -4.6242E-01 -4.4804E-01 -4.4240E-01 -4.4134E-01
-3.0539E-01 -2.6301E-01 -2.3443E-01 -1.2899E-01 2.7721E-02 9.1166E-02
1.4894E-01 1.7389E-01 2.1066E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.83E-04 2.35E-04 2.25E-04 1.18E-04 1.26E-05 4.63E-05 5.35E-04
3.32E-04
res: 2.24E-04 6.23E-04 1.31E-03 1.85E-03 1.63E-03 6.86E-04 1.81E-03
ene: -8.13E-01 -4.67E-01 -4.64E-01 -4.48E-01 -4.42E-01 -4.42E-01 -3.04E-01
-2.58E-01
ene: -2.33E-01 -1.34E-01 2.02E-02 8.81E-02 1.63E-01 1.69E-01 1.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 210
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1278E-01 -4.6695E-01 -4.6358E-01 -4.4792E-01 -4.4246E-01 -4.4159E-01
-3.0362E-01 -2.5792E-01 -2.3252E-01 -1.3391E-01 2.0165E-02 8.8098E-02
1.6317E-01 1.6913E-01 1.9837E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.64E-04 2.54E-04 2.18E-04 7.88E-05 8.99E-06 4.66E-05 3.23E-04
4.10E-04
res: 2.03E-04 6.29E-04 2.88E-04 1.12E-03 6.39E-04 1.78E-03 1.16E-03
ene: -8.03E-01 -4.62E-01 -4.57E-01 -4.47E-01 -4.42E-01 -4.39E-01 -3.41E-01
-2.58E-01
ene: -2.52E-01 -9.69E-02 4.05E-02 1.00E-01 1.46E-01 2.12E-01 2.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 216
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0297E-01 -4.6174E-01 -4.5674E-01 -4.4659E-01 -4.4164E-01 -4.3907E-01
-3.4125E-01 -2.5759E-01 -2.5243E-01 -9.6894E-02 4.0475E-02 1.0040E-01
1.4629E-01 2.1176E-01 2.6071E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.70E-04 2.49E-04 2.19E-04 8.35E-05 1.07E-05 4.69E-05 3.29E-04
3.47E-04
res: 2.96E-04 6.29E-04 4.44E-04 1.08E-03 1.07E-03 2.79E-03 7.05E-04
ene: -8.05E-01 -4.62E-01 -4.58E-01 -4.48E-01 -4.42E-01 -4.39E-01 -3.31E-01
-2.62E-01
ene: -2.51E-01 -1.04E-01 5.48E-02 9.55E-02 1.36E-01 2.07E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 222
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0450E-01 -4.6231E-01 -4.5793E-01 -4.4777E-01 -4.4193E-01 -4.3941E-01
-3.3068E-01 -2.6235E-01 -2.5101E-01 -1.0351E-01 5.4792E-02 9.5476E-02
1.3588E-01 2.0701E-01 2.2584E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.77E-04 2.38E-04 2.24E-04 9.04E-05 1.11E-05 4.54E-05 3.39E-04
2.98E-04
res: 3.50E-04 6.46E-04 9.16E-04 5.63E-04 1.39E-03 1.58E-03 6.74E-04
ene: -8.05E-01 -4.62E-01 -4.59E-01 -4.48E-01 -4.42E-01 -4.39E-01 -3.23E-01
-2.66E-01
ene: -2.53E-01 -1.06E-01 6.60E-02 9.92E-02 1.27E-01 1.99E-01 2.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 228
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0536E-01 -4.6212E-01 -4.5896E-01 -4.4850E-01 -4.4209E-01 -4.3947E-01
-3.2261E-01 -2.6639E-01 -2.5256E-01 -1.0647E-01 6.6021E-02 9.9209E-02
1.2723E-01 1.9866E-01 2.0751E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.63E-04 2.38E-04 1.75E-04 5.52E-06 5.75E-05 5.78E-05 3.47E-04
1.71E-04
res: 3.56E-04 6.01E-04 4.97E-04 6.56E-04 6.64E-04 3.59E-04 3.41E-04
ene: -7.99E-01 -4.60E-01 -4.55E-01 -4.42E-01 -4.41E-01 -4.37E-01 -3.66E-01
-2.61E-01
ene: -2.49E-01 -7.16E-02 3.00E-03 1.30E-01 1.88E-01 2.09E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 234
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9915E-01 -4.5968E-01 -4.5459E-01 -4.4193E-01 -4.4055E-01 -4.3686E-01
-3.6588E-01 -2.6051E-01 -2.4873E-01 -7.1566E-02 3.0041E-03 1.3043E-01
1.8828E-01 2.0910E-01 2.4027E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.55E-04 2.33E-04 2.08E-04 4.39E-05 4.08E-05 4.93E-05 3.36E-04
1.94E-04
res: 3.26E-04 5.47E-04 4.35E-04 6.34E-04 8.56E-04 6.50E-04 4.05E-04
ene: -7.99E-01 -4.59E-01 -4.55E-01 -4.43E-01 -4.41E-01 -4.36E-01 -3.63E-01
-2.67E-01
ene: -2.47E-01 -7.22E-02 1.14E-02 1.30E-01 1.86E-01 2.08E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 240
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9918E-01 -4.5904E-01 -4.5486E-01 -4.4274E-01 -4.4093E-01 -4.3625E-01
-3.6307E-01 -2.6666E-01 -2.4750E-01 -7.2235E-02 1.1437E-02 1.2959E-01
1.8559E-01 2.0787E-01 2.3309E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.65E-04 2.28E-04 2.03E-04 7.89E-05 3.42E-05 5.19E-05 3.20E-04
2.03E-04
res: 3.40E-04 5.77E-04 4.27E-04 6.48E-04 4.92E-04 8.37E-04 5.33E-04
ene: -7.99E-01 -4.58E-01 -4.55E-01 -4.45E-01 -4.41E-01 -4.35E-01 -3.56E-01
-2.80E-01
ene: -2.46E-01 -7.33E-02 3.32E-02 1.27E-01 1.67E-01 2.01E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 246
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9924E-01 -4.5760E-01 -4.5502E-01 -4.4529E-01 -4.4113E-01 -4.3520E-01
-3.5574E-01 -2.7950E-01 -2.4649E-01 -7.3304E-02 3.3209E-02 1.2724E-01
1.6741E-01 2.0054E-01 2.2000E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.65E-04 2.24E-04 2.03E-04 9.41E-05 3.27E-05 5.58E-05 3.01E-04
2.23E-04
res: 3.36E-04 5.86E-04 4.41E-04 5.13E-04 4.77E-04 9.38E-04 5.67E-04
ene: -7.99E-01 -4.57E-01 -4.53E-01 -4.48E-01 -4.41E-01 -4.35E-01 -3.48E-01
-2.91E-01
ene: -2.46E-01 -7.39E-02 5.84E-02 1.21E-01 1.43E-01 1.92E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 252
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9929E-01 -4.5711E-01 -4.5344E-01 -4.4833E-01 -4.4119E-01 -4.3452E-01
-3.4813E-01 -2.9082E-01 -2.4621E-01 -7.3901E-02 5.8375E-02 1.2052E-01
1.4315E-01 1.9189E-01 2.2710E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.62E-04 2.46E-04 2.13E-04 8.28E-05 1.30E-05 4.43E-05 3.27E-04
2.14E-04
res: 3.73E-04 6.10E-04 3.14E-04 9.09E-04 1.20E-03 1.83E-03 8.40E-04
ene: -8.01E-01 -4.60E-01 -4.56E-01 -4.46E-01 -4.41E-01 -4.38E-01 -3.50E-01
-2.63E-01
ene: -2.51E-01 -8.63E-02 3.29E-02 1.12E-01 1.61E-01 2.10E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 258
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0109E-01 -4.6000E-01 -4.5586E-01 -4.4551E-01 -4.4120E-01 -4.3797E-01
-3.5030E-01 -2.6313E-01 -2.5114E-01 -8.6334E-02 3.2854E-02 1.1202E-01
1.6116E-01 2.1039E-01 2.3716E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.60E-04 2.22E-04 1.64E-04 7.20E-05 6.91E-05 6.15E-05 2.93E-04
2.35E-04
res: 2.68E-04 5.16E-04 5.66E-04 4.17E-04 3.01E-04 5.82E-04 3.57E-04
ene: -7.98E-01 -4.57E-01 -4.53E-01 -4.46E-01 -4.42E-01 -4.31E-01 -3.57E-01
-2.98E-01
ene: -2.43E-01 -6.06E-02 4.02E-02 1.36E-01 1.45E-01 2.14E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 264
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9778E-01 -4.5654E-01 -4.5252E-01 -4.4567E-01 -4.4212E-01 -4.3144E-01
-3.5652E-01 -2.9827E-01 -2.4289E-01 -6.0606E-02 4.0236E-02 1.3556E-01
1.4504E-01 2.1417E-01 2.2703E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.52E-04 2.26E-04 9.51E-05 6.23E-05 1.36E-04 5.75E-05 2.39E-04
2.97E-04
res: 1.94E-04 5.06E-04 5.58E-04 3.43E-04 3.82E-04 5.27E-04 1.58E-03
ene: -7.97E-01 -4.56E-01 -4.50E-01 -4.46E-01 -4.44E-01 -4.29E-01 -3.54E-01
-3.12E-01
ene: -2.41E-01 -5.23E-02 5.07E-02 1.11E-01 1.50E-01 2.30E-01 2.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 270
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9697E-01 -4.5642E-01 -4.4953E-01 -4.4610E-01 -4.4376E-01 -4.2879E-01
-3.5389E-01 -3.1236E-01 -2.4097E-01 -5.2323E-02 5.0674E-02 1.1083E-01
1.4974E-01 2.3024E-01 2.5309E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.78E-04 2.41E-04 2.24E-04 9.43E-05 1.18E-05 4.90E-05 3.91E-04
4.13E-04
res: 2.34E-04 6.35E-04 1.14E-03 6.50E-04 1.02E-03 1.56E-03 1.20E-03
ene: -8.09E-01 -4.65E-01 -4.61E-01 -4.48E-01 -4.42E-01 -4.41E-01 -3.12E-01
-2.66E-01
ene: -2.42E-01 -1.20E-01 4.35E-02 9.89E-02 1.32E-01 1.88E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 276
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0868E-01 -4.6508E-01 -4.6071E-01 -4.4825E-01 -4.4239E-01 -4.4062E-01
-3.1162E-01 -2.6560E-01 -2.4236E-01 -1.1955E-01 4.3542E-02 9.8912E-02
1.3209E-01 1.8774E-01 2.1101E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.73E-04 2.28E-04 2.25E-04 9.17E-05 1.68E-05 4.54E-05 3.13E-04
2.16E-04
res: 3.95E-04 6.35E-04 2.57E-04 9.28E-04 8.82E-04 8.65E-04 5.41E-04
ene: -8.02E-01 -4.58E-01 -4.57E-01 -4.49E-01 -4.41E-01 -4.38E-01 -3.36E-01
-2.78E-01
ene: -2.51E-01 -9.08E-02 8.09E-02 9.44E-02 1.38E-01 1.85E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 282
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0200E-01 -4.5843E-01 -4.5698E-01 -4.4882E-01 -4.4136E-01 -4.3764E-01
-3.3565E-01 -2.7780E-01 -2.5137E-01 -9.0799E-02 8.0873E-02 9.4375E-02
1.3763E-01 1.8544E-01 2.2241E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.88E-04 2.34E-04 2.20E-04 1.48E-04 1.27E-05 3.32E-05 6.22E-04
2.77E-04
res: 2.21E-04 6.34E-04 1.37E-03 1.07E-03 4.52E-04 6.57E-04 1.69E-03
ene: -8.16E-01 -4.68E-01 -4.66E-01 -4.48E-01 -4.42E-01 -4.42E-01 -3.06E-01
-2.41E-01
ene: -2.24E-01 -1.47E-01 9.12E-04 7.63E-02 1.50E-01 1.85E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 288
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1601E-01 -4.6773E-01 -4.6592E-01 -4.4764E-01 -4.4234E-01 -4.4211E-01
-3.0565E-01 -2.4082E-01 -2.2441E-01 -1.4654E-01 9.1186E-04 7.6341E-02
1.5027E-01 1.8531E-01 2.1176E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4075E+00 at reduced coord. 0.7250 0.4000 0.9667
, Minimum= 1.1090E-07 at reduced coord. 0.3250 0.6500 0.5333
ETOT 3 -77.956477445183 -1.099E-02 1.034E-02 3.405E+02 1.049E-01
1.103E-01
scprqt: <Vxc>= -1.5369238E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.70 -0.664
-0.344E-01
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 5.00E-04 6.43E-04 6.13E-04 4.15E-04 6.41E-06 2.97E-05 6.89E-04
7.02E-04
res: 6.35E-04 5.51E-04 9.68E-04 4.24E-04 5.14E-04 4.11E-04 1.65E-03
ene: -8.05E-01 -3.91E-01 -3.90E-01 -3.68E-01 -3.54E-01 -3.54E-01 -2.84E-01
-2.02E-01
ene: -1.96E-01 -1.39E-01 -2.40E-03 4.68E-02 1.36E-01 1.67E-01 2.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 294
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0547E-01 -3.9086E-01 -3.8973E-01 -3.6774E-01 -3.5423E-01 -3.5400E-01
-2.8401E-01 -2.0212E-01 -1.9642E-01 -1.3929E-01 -2.3991E-03 4.6831E-02
1.3604E-01 1.6713E-01 2.8986E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 4.69E-04 6.86E-04 5.50E-04 2.82E-04 6.28E-06 1.59E-04 9.16E-04
6.77E-04
res: 5.71E-04 5.13E-04 9.41E-04 6.68E-04 8.54E-04 6.36E-04 5.76E-04
ene: -8.00E-01 -3.92E-01 -3.84E-01 -3.66E-01 -3.55E-01 -3.54E-01 -2.76E-01
-2.38E-01
ene: -2.10E-01 -1.14E-01 3.53E-02 7.14E-02 1.64E-01 1.79E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 300
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9971E-01 -3.9182E-01 -3.8427E-01 -3.6591E-01 -3.5500E-01 -3.5411E-01
-2.7588E-01 -2.3754E-01 -2.0996E-01 -1.1410E-01 3.5343E-02 7.1362E-02
1.6424E-01 1.7884E-01 2.0244E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 4.75E-04 6.71E-04 5.77E-04 3.07E-04 9.53E-06 1.40E-04 8.71E-04
6.79E-04
res: 6.32E-04 5.03E-04 9.48E-04 5.57E-04 1.03E-03 1.07E-03 6.27E-04
ene: -8.01E-01 -3.92E-01 -3.86E-01 -3.66E-01 -3.55E-01 -3.54E-01 -2.76E-01
-2.31E-01
ene: -2.08E-01 -1.19E-01 2.70E-02 6.55E-02 1.59E-01 1.80E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 306
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0101E-01 -3.9160E-01 -3.8575E-01 -3.6628E-01 -3.5493E-01 -3.5421E-01
-2.7636E-01 -2.3112E-01 -2.0790E-01 -1.1930E-01 2.7002E-02 6.5533E-02
1.5943E-01 1.7976E-01 2.1375E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 4.11E-04 6.78E-04 5.18E-04 1.88E-04 1.13E-05 2.03E-04 8.59E-04
4.82E-04
res: 6.30E-04 5.32E-04 3.87E-04 8.61E-04 4.80E-04 6.32E-04 1.34E-02
ene: -7.92E-01 -3.89E-01 -3.77E-01 -3.62E-01 -3.54E-01 -3.53E-01 -3.01E-01
-2.42E-01
ene: -2.27E-01 -7.66E-02 7.24E-02 1.01E-01 1.35E-01 2.13E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 312
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9228E-01 -3.8895E-01 -3.7721E-01 -3.6215E-01 -3.5360E-01 -3.5301E-01
-3.0098E-01 -2.4212E-01 -2.2739E-01 -7.6608E-02 7.2358E-02 1.0050E-01
1.3453E-01 2.1323E-01 2.3892E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 4.21E-04 6.73E-04 5.21E-04 2.22E-04 1.43E-05 1.97E-04 9.13E-04
5.00E-04
res: 5.94E-04 5.45E-04 5.76E-04 9.93E-04 7.81E-04 6.34E-04 1.12E-03
ene: -7.94E-01 -3.89E-01 -3.79E-01 -3.64E-01 -3.54E-01 -3.53E-01 -2.91E-01
-2.45E-01
ene: -2.26E-01 -8.50E-02 7.77E-02 9.67E-02 1.32E-01 2.06E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 318
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9364E-01 -3.8905E-01 -3.7906E-01 -3.6387E-01 -3.5395E-01 -3.5331E-01
-2.9119E-01 -2.4518E-01 -2.2627E-01 -8.5034E-02 7.7701E-02 9.6697E-02
1.3152E-01 2.0625E-01 2.2098E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 4.28E-04 6.29E-04 5.81E-04 2.45E-04 1.85E-05 1.90E-04 9.60E-04
4.61E-04
res: 6.55E-04 5.17E-04 8.23E-04 1.04E-03 1.00E-03 7.07E-04 7.50E-04
ene: -7.94E-01 -3.88E-01 -3.81E-01 -3.65E-01 -3.54E-01 -3.54E-01 -2.84E-01
-2.48E-01
ene: -2.28E-01 -8.90E-02 7.55E-02 9.95E-02 1.41E-01 1.99E-01 2.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 324
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9440E-01 -3.8799E-01 -3.8093E-01 -3.6494E-01 -3.5392E-01 -3.5354E-01
-2.8358E-01 -2.4821E-01 -2.2766E-01 -8.9016E-02 7.5531E-02 9.9471E-02
1.4123E-01 1.9916E-01 2.0808E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.94E-04 6.02E-04 4.04E-04 7.77E-05 4.67E-06 2.27E-04 7.47E-04
4.13E-04
res: 4.49E-04 4.80E-04 5.54E-04 5.52E-04 3.67E-04 2.54E-04 1.53E-04
ene: -7.89E-01 -3.86E-01 -3.74E-01 -3.55E-01 -3.52E-01 -3.50E-01 -3.28E-01
-2.36E-01
ene: -2.36E-01 -4.29E-02 2.81E-02 1.47E-01 1.89E-01 1.91E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 330
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8888E-01 -3.8615E-01 -3.7449E-01 -3.5493E-01 -3.5161E-01 -3.5049E-01
-3.2784E-01 -2.3614E-01 -2.3606E-01 -4.2918E-02 2.8052E-02 1.4665E-01
1.8859E-01 1.9107E-01 2.2063E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.96E-04 5.91E-04 4.71E-04 9.52E-05 2.19E-05 2.35E-04 7.46E-04
5.54E-04
res: 4.43E-04 4.67E-04 5.11E-04 5.81E-04 5.64E-04 3.91E-04 3.33E-03
ene: -7.89E-01 -3.85E-01 -3.75E-01 -3.56E-01 -3.53E-01 -3.50E-01 -3.24E-01
-2.43E-01
ene: -2.33E-01 -4.45E-02 3.68E-02 1.44E-01 1.79E-01 2.01E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 336
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8889E-01 -3.8514E-01 -3.7460E-01 -3.5621E-01 -3.5258E-01 -3.5015E-01
-3.2436E-01 -2.4293E-01 -2.3327E-01 -4.4508E-02 3.6765E-02 1.4369E-01
1.7893E-01 2.0122E-01 2.3931E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.90E-04 5.64E-04 4.54E-04 1.67E-04 3.08E-05 2.52E-04 7.69E-04
5.49E-04
res: 4.62E-04 4.73E-04 4.66E-04 6.50E-04 7.06E-04 6.58E-04 4.86E-04
ene: -7.89E-01 -3.83E-01 -3.75E-01 -3.60E-01 -3.53E-01 -3.49E-01 -3.16E-01
-2.54E-01
ene: -2.33E-01 -4.74E-02 5.88E-02 1.39E-01 1.66E-01 2.02E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 342
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8895E-01 -3.8254E-01 -3.7506E-01 -3.6035E-01 -3.5305E-01 -3.4948E-01
-3.1629E-01 -2.5396E-01 -2.3254E-01 -4.7350E-02 5.8827E-02 1.3869E-01
1.6598E-01 2.0245E-01 2.2877E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 3.77E-04 5.32E-04 4.28E-04 2.52E-04 3.09E-05 2.61E-04 7.98E-04
5.49E-04
res: 4.69E-04 4.85E-04 4.72E-04 5.17E-04 6.02E-04 4.44E-04 5.62E-04
ene: -7.89E-01 -3.80E-01 -3.75E-01 -3.64E-01 -3.53E-01 -3.49E-01 -3.08E-01
-2.64E-01
ene: -2.32E-01 -4.91E-02 8.43E-02 1.36E-01 1.49E-01 1.83E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 348
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8899E-01 -3.7994E-01 -3.7501E-01 -3.6439E-01 -3.5312E-01 -3.4896E-01
-3.0835E-01 -2.6405E-01 -2.3239E-01 -4.9077E-02 8.4273E-02 1.3593E-01
1.4897E-01 1.8255E-01 2.3325E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.99E-04 6.35E-04 4.95E-04 1.76E-04 1.78E-05 2.18E-04 8.22E-04
5.65E-04
res: 5.03E-04 5.14E-04 4.10E-04 7.64E-04 5.61E-04 6.88E-04 2.64E-03
ene: -7.91E-01 -3.87E-01 -3.76E-01 -3.61E-01 -3.53E-01 -3.52E-01 -3.10E-01
-2.42E-01
ene: -2.32E-01 -6.36E-02 6.31E-02 1.17E-01 1.48E-01 2.16E-01 2.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 354
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9060E-01 -3.8669E-01 -3.7620E-01 -3.6068E-01 -3.5311E-01 -3.5200E-01
-3.0977E-01 -2.4246E-01 -2.3240E-01 -6.3608E-02 6.3079E-02 1.1655E-01
1.4783E-01 2.1623E-01 2.4539E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.68E-04 5.27E-04 3.58E-04 1.64E-04 5.85E-05 2.65E-04 7.02E-04
5.43E-04
res: 4.30E-04 4.28E-04 4.84E-04 4.20E-04 4.43E-04 5.22E-04 3.25E-04
ene: -7.88E-01 -3.79E-01 -3.72E-01 -3.61E-01 -3.54E-01 -3.46E-01 -3.20E-01
-2.70E-01
ene: -2.31E-01 -3.12E-02 6.18E-02 1.51E-01 1.65E-01 2.02E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 360
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8764E-01 -3.7923E-01 -3.7153E-01 -3.6092E-01 -3.5422E-01 -3.4563E-01
-3.2001E-01 -2.6983E-01 -2.3089E-01 -3.1184E-02 6.1793E-02 1.5129E-01
1.6528E-01 2.0187E-01 2.2626E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.36E-04 5.17E-04 2.68E-04 1.31E-04 1.28E-04 2.54E-04 6.69E-04
5.58E-04
res: 4.13E-04 4.28E-04 4.39E-04 2.48E-04 4.76E-04 5.73E-04 3.01E-04
ene: -7.87E-01 -3.78E-01 -3.66E-01 -3.61E-01 -3.57E-01 -3.42E-01 -3.21E-01
-2.82E-01
ene: -2.30E-01 -2.07E-02 7.15E-02 1.24E-01 1.73E-01 2.30E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 366
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8692E-01 -3.7831E-01 -3.6634E-01 -3.6144E-01 -3.5663E-01 -3.4229E-01
-3.2102E-01 -2.8162E-01 -2.2988E-01 -2.0739E-02 7.1515E-02 1.2411E-01
1.7316E-01 2.3008E-01 2.3723E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 4.52E-04 6.78E-04 5.55E-04 2.52E-04 1.14E-05 1.84E-04 9.68E-04
5.38E-04
res: 6.10E-04 5.20E-04 9.29E-04 9.79E-04 1.02E-03 6.00E-04 5.29E-04
ene: -7.97E-01 -3.91E-01 -3.82E-01 -3.65E-01 -3.55E-01 -3.54E-01 -2.77E-01
-2.44E-01
ene: -2.17E-01 -1.04E-01 5.18E-02 8.30E-02 1.59E-01 1.84E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 372
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9736E-01 -3.9093E-01 -3.8247E-01 -3.6535E-01 -3.5469E-01 -3.5403E-01
-2.7720E-01 -2.4433E-01 -2.1718E-01 -1.0381E-01 5.1817E-02 8.3002E-02
1.5876E-01 1.8410E-01 2.0197E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 4.00E-04 5.23E-04 5.87E-04 2.53E-04 2.33E-05 2.14E-04 9.05E-04
5.32E-04
res: 5.42E-04 5.23E-04 4.52E-04 8.08E-04 7.80E-04 7.41E-04 5.40E-04
ene: -7.91E-01 -3.83E-01 -3.79E-01 -3.65E-01 -3.53E-01 -3.52E-01 -2.95E-01
-2.55E-01
ene: -2.33E-01 -7.03E-02 1.03E-01 1.10E-01 1.31E-01 1.91E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 378
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9141E-01 -3.8301E-01 -3.7942E-01 -3.6492E-01 -3.5324E-01 -3.5182E-01
-2.9476E-01 -2.5464E-01 -2.3326E-01 -7.0280E-02 1.0289E-01 1.0967E-01
1.3135E-01 1.9104E-01 2.2333E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.91E-04 6.61E-04 5.95E-04 3.75E-04 8.01E-06 7.42E-05 7.48E-04
7.18E-04
res: 6.43E-04 5.17E-04 9.58E-04 4.50E-04 5.22E-04 6.20E-04 4.46E-04
ene: -8.04E-01 -3.91E-01 -3.88E-01 -3.67E-01 -3.55E-01 -3.54E-01 -2.81E-01
-2.14E-01
ene: -2.00E-01 -1.32E-01 8.05E-03 5.32E-02 1.44E-01 1.72E-01 2.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 384
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0389E-01 -3.9134E-01 -3.8831E-01 -3.6715E-01 -3.5462E-01 -3.5411E-01
-2.8081E-01 -2.1405E-01 -2.0044E-01 -1.3151E-01 8.0515E-03 5.3153E-02
1.4417E-01 1.7183E-01 2.5573E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3876E+00 at reduced coord. 0.7250 0.4000 0.9667
, Minimum= 1.2931E-07 at reduced coord. 0.6500 0.3250 0.4917
ETOT 4 -77.951678036990 4.799E-03 1.335E-02 8.805E+01 1.133E-01
2.991E-03
scprqt: <Vxc>= -1.5414380E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.681 0.635 -0.311
-0.510E-02
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.79E-04 1.61E-04 1.50E-04 1.33E-04 2.03E-06 1.22E-06 2.27E-04
1.80E-04
res: 1.54E-04 1.68E-04 1.16E-04 8.79E-05 3.78E-05 8.15E-05 1.44E-04
ene: -7.82E-01 -3.92E-01 -3.91E-01 -3.71E-01 -3.61E-01 -3.60E-01 -2.72E-01
-1.84E-01
ene: -1.77E-01 -1.25E-01 1.47E-03 4.75E-02 1.36E-01 1.69E-01 2.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 390
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8179E-01 -3.9240E-01 -3.9143E-01 -3.7083E-01 -3.6055E-01 -3.6034E-01
-2.7202E-01 -1.8389E-01 -1.7703E-01 -1.2531E-01 1.4733E-03 4.7516E-02
1.3620E-01 1.6910E-01 2.9144E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.63E-04 1.71E-04 1.44E-04 1.04E-04 1.07E-05 8.45E-07 2.33E-04
2.23E-04
res: 1.52E-04 1.58E-04 1.36E-04 7.73E-05 3.86E-05 5.48E-05 8.90E-05
ene: -7.76E-01 -3.92E-01 -3.86E-01 -3.70E-01 -3.61E-01 -3.60E-01 -2.63E-01
-2.22E-01
ene: -1.91E-01 -1.01E-01 3.99E-02 7.20E-02 1.65E-01 1.80E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 396
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7555E-01 -3.9244E-01 -3.8617E-01 -3.6971E-01 -3.6115E-01 -3.6045E-01
-2.6321E-01 -2.2220E-01 -1.9136E-01 -1.0082E-01 3.9875E-02 7.1979E-02
1.6494E-01 1.8035E-01 2.0699E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.66E-04 1.64E-04 1.50E-04 1.12E-04 7.72E-06 1.16E-06 2.34E-04
2.04E-04
res: 1.67E-04 1.61E-04 1.35E-04 8.11E-05 5.15E-05 5.35E-05 6.22E-05
ene: -7.77E-01 -3.92E-01 -3.88E-01 -3.70E-01 -3.61E-01 -3.61E-01 -2.64E-01
-2.16E-01
ene: -1.89E-01 -1.06E-01 3.15E-02 6.63E-02 1.60E-01 1.81E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 402
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7695E-01 -3.9247E-01 -3.8754E-01 -3.6991E-01 -3.6112E-01 -3.6054E-01
-2.6361E-01 -2.1556E-01 -1.8934E-01 -1.0565E-01 3.1524E-02 6.6272E-02
1.6027E-01 1.8071E-01 2.1820E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.30E-04 1.82E-04 1.27E-04 6.65E-05 2.21E-05 1.51E-06 2.25E-04
1.93E-04
res: 1.27E-04 1.27E-04 5.89E-05 1.12E-04 1.33E-04 6.86E-05 2.61E-04
ene: -7.67E-01 -3.89E-01 -3.80E-01 -3.67E-01 -3.60E-01 -3.59E-01 -2.92E-01
-2.23E-01
ene: -2.10E-01 -6.65E-02 7.62E-02 1.03E-01 1.38E-01 2.15E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 408
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6747E-01 -3.8855E-01 -3.7969E-01 -3.6693E-01 -3.5956E-01 -3.5941E-01
-2.9152E-01 -2.2312E-01 -2.0965E-01 -6.6462E-02 7.6165E-02 1.0298E-01
1.3790E-01 2.1479E-01 2.3537E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.37E-04 1.78E-04 1.36E-04 7.63E-05 1.65E-05 4.68E-06 2.25E-04
1.97E-04
res: 1.50E-04 1.34E-04 1.20E-04 4.96E-05 1.27E-04 7.96E-05 6.94E-05
ene: -7.69E-01 -3.89E-01 -3.81E-01 -3.68E-01 -3.60E-01 -3.60E-01 -2.81E-01
-2.27E-01
ene: -2.09E-01 -7.41E-02 8.24E-02 9.72E-02 1.36E-01 2.08E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 414
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6895E-01 -3.8889E-01 -3.8124E-01 -3.6840E-01 -3.6009E-01 -3.5955E-01
-2.8118E-01 -2.2687E-01 -2.0866E-01 -7.4088E-02 8.2385E-02 9.7152E-02
1.3592E-01 2.0799E-01 2.2174E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.42E-04 1.68E-04 1.50E-04 8.24E-05 1.02E-05 9.14E-06 2.25E-04
1.75E-04
res: 1.79E-04 1.40E-04 1.45E-04 5.55E-05 9.15E-05 6.64E-05 8.98E-05
ene: -7.70E-01 -3.88E-01 -3.83E-01 -3.69E-01 -3.60E-01 -3.60E-01 -2.73E-01
-2.30E-01
ene: -2.11E-01 -7.76E-02 8.02E-02 1.00E-01 1.46E-01 2.01E-01 2.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 420
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6978E-01 -3.8812E-01 -3.8285E-01 -3.6933E-01 -3.6021E-01 -3.5965E-01
-2.7330E-01 -2.2998E-01 -2.1070E-01 -7.7603E-02 8.0158E-02 1.0009E-01
1.4635E-01 2.0061E-01 2.0937E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.18E-04 1.81E-04 1.21E-04 1.36E-05 1.11E-06 2.43E-05 2.25E-04
1.59E-04
res: 1.25E-04 1.04E-04 9.17E-05 1.13E-04 1.05E-04 4.94E-05 3.92E-05
ene: -7.64E-01 -3.86E-01 -3.77E-01 -3.61E-01 -3.58E-01 -3.56E-01 -3.18E-01
-2.18E-01
ene: -2.15E-01 -3.57E-02 3.42E-02 1.52E-01 1.88E-01 1.96E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 426
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6377E-01 -3.8579E-01 -3.7715E-01 -3.6123E-01 -3.5806E-01 -3.5643E-01
-3.1802E-01 -2.1812E-01 -2.1500E-01 -3.5693E-02 3.4174E-02 1.5163E-01
1.8815E-01 1.9558E-01 2.2026E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.15E-04 1.81E-04 1.23E-04 3.28E-05 5.76E-06 3.22E-05 2.26E-04
1.47E-04
res: 1.47E-04 1.05E-04 8.86E-05 1.25E-04 7.95E-05 1.10E-04 2.12E-04
ene: -7.64E-01 -3.85E-01 -3.77E-01 -3.62E-01 -3.59E-01 -3.56E-01 -3.15E-01
-2.25E-01
ene: -2.13E-01 -3.70E-02 4.29E-02 1.49E-01 1.79E-01 2.05E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 432
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6379E-01 -3.8493E-01 -3.7738E-01 -3.6206E-01 -3.5896E-01 -3.5589E-01
-3.1490E-01 -2.2487E-01 -2.1292E-01 -3.7005E-02 4.2875E-02 1.4882E-01
1.7937E-01 2.0487E-01 2.3057E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.20E-04 1.78E-04 1.39E-04 6.32E-05 2.90E-06 3.54E-05 2.24E-04
1.71E-04
res: 1.65E-04 1.11E-04 9.12E-05 1.35E-04 7.68E-05 8.82E-05 1.60E-04
ene: -7.64E-01 -3.83E-01 -3.78E-01 -3.65E-01 -3.60E-01 -3.55E-01 -3.07E-01
-2.37E-01
ene: -2.12E-01 -3.93E-02 6.50E-02 1.44E-01 1.68E-01 2.07E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 438
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6385E-01 -3.8277E-01 -3.7765E-01 -3.6524E-01 -3.5955E-01 -3.5506E-01
-3.0704E-01 -2.3715E-01 -2.1204E-01 -3.9250E-02 6.5022E-02 1.4404E-01
1.6794E-01 2.0676E-01 2.3207E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.14E-04 1.69E-04 1.53E-04 7.00E-05 1.87E-06 3.63E-05 2.21E-04
1.84E-04
res: 1.68E-04 1.14E-04 1.01E-04 1.44E-04 6.68E-05 7.87E-05 9.24E-05
ene: -7.64E-01 -3.81E-01 -3.77E-01 -3.69E-01 -3.60E-01 -3.54E-01 -2.99E-01
-2.48E-01
ene: -2.12E-01 -4.06E-02 9.07E-02 1.42E-01 1.52E-01 1.86E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 444
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6390E-01 -3.8101E-01 -3.7685E-01 -3.6896E-01 -3.5967E-01 -3.5449E-01
-2.9897E-01 -2.4819E-01 -2.1189E-01 -4.0602E-02 9.0691E-02 1.4181E-01
1.5191E-01 1.8606E-01 2.3601E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.21E-04 1.82E-04 1.33E-04 6.40E-05 1.26E-05 1.40E-05 2.26E-04
1.63E-04
res: 1.60E-04 1.20E-04 6.75E-05 1.29E-04 1.01E-04 9.49E-05 2.86E-04
ene: -7.66E-01 -3.86E-01 -3.79E-01 -3.66E-01 -3.59E-01 -3.58E-01 -3.01E-01
-2.23E-01
ene: -2.14E-01 -5.45E-02 6.78E-02 1.20E-01 1.50E-01 2.18E-01 2.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 450
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6565E-01 -3.8634E-01 -3.7870E-01 -3.6561E-01 -3.5936E-01 -3.5803E-01
-3.0070E-01 -2.2340E-01 -2.1400E-01 -5.4465E-02 6.7800E-02 1.2037E-01
1.5010E-01 2.1845E-01 2.4560E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.10E-04 1.68E-04 1.29E-04 7.03E-05 5.56E-06 5.27E-05 2.22E-04
1.86E-04
res: 1.47E-04 1.02E-04 1.11E-04 9.35E-05 1.46E-04 3.59E-05 1.06E-04
ene: -7.62E-01 -3.81E-01 -3.74E-01 -3.66E-01 -3.61E-01 -3.51E-01 -3.10E-01
-2.55E-01
ene: -2.09E-01 -2.39E-02 6.90E-02 1.57E-01 1.74E-01 2.01E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 456
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6243E-01 -3.8051E-01 -3.7448E-01 -3.6563E-01 -3.6071E-01 -3.5096E-01
-3.0955E-01 -2.5497E-01 -2.0926E-01 -2.3948E-02 6.9009E-02 1.5677E-01
1.7369E-01 2.0143E-01 2.2950E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 9.15E-05 1.64E-04 9.13E-05 9.58E-05 1.44E-05 5.01E-05 2.15E-04
2.06E-04
res: 1.31E-04 9.78E-05 1.26E-04 7.50E-05 1.71E-04 1.80E-04 1.88E-04
ene: -7.62E-01 -3.80E-01 -3.70E-01 -3.66E-01 -3.63E-01 -3.48E-01 -3.09E-01
-2.68E-01
ene: -2.08E-01 -1.39E-02 7.91E-02 1.30E-01 1.83E-01 2.30E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 462
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6165E-01 -3.8003E-01 -3.7041E-01 -3.6586E-01 -3.6282E-01 -3.4783E-01
-3.0861E-01 -2.6843E-01 -2.0769E-01 -1.3906E-02 7.9058E-02 1.3008E-01
1.8269E-01 2.2988E-01 2.3872E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.54E-04 1.71E-04 1.44E-04 9.26E-05 1.38E-05 1.35E-06 2.32E-04
2.15E-04
res: 1.59E-04 1.52E-04 1.38E-04 6.79E-05 5.85E-05 7.67E-05 7.08E-05
ene: -7.73E-01 -3.91E-01 -3.84E-01 -3.69E-01 -3.61E-01 -3.60E-01 -2.65E-01
-2.28E-01
ene: -1.99E-01 -9.13E-02 5.64E-02 8.34E-02 1.62E-01 1.86E-01 2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 468
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7299E-01 -3.9126E-01 -3.8440E-01 -3.6945E-01 -3.6079E-01 -3.6036E-01
-2.6540E-01 -2.2808E-01 -1.9920E-01 -9.1291E-02 5.6438E-02 8.3417E-02
1.6162E-01 1.8622E-01 2.0403E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.27E-04 1.77E-04 1.48E-04 7.35E-05 4.16E-06 2.07E-05 2.23E-04
1.71E-04
res: 1.87E-04 1.28E-04 1.22E-04 1.09E-04 7.80E-05 7.50E-05 8.60E-05
ene: -7.67E-01 -3.83E-01 -3.82E-01 -3.69E-01 -3.60E-01 -3.58E-01 -2.85E-01
-2.37E-01
ene: -2.15E-01 -6.03E-02 1.06E-01 1.16E-01 1.34E-01 1.94E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 474
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6653E-01 -3.8293E-01 -3.8162E-01 -3.6948E-01 -3.5968E-01 -3.5771E-01
-2.8543E-01 -2.3693E-01 -2.1498E-01 -6.0293E-02 1.0607E-01 1.1614E-01
1.3393E-01 1.9437E-01 2.2602E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.75E-04 1.60E-04 1.52E-04 1.26E-04 3.59E-06 1.28E-06 2.30E-04
1.87E-04
res: 1.66E-04 1.66E-04 1.23E-04 8.75E-05 4.43E-05 7.37E-05 4.47E-05
ene: -7.80E-01 -3.93E-01 -3.90E-01 -3.70E-01 -3.61E-01 -3.60E-01 -2.68E-01
-1.97E-01
ene: -1.81E-01 -1.17E-01 1.23E-02 5.39E-02 1.45E-01 1.73E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 480
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8008E-01 -3.9263E-01 -3.9004E-01 -3.7042E-01 -3.6090E-01 -3.6044E-01
-2.6846E-01 -1.9725E-01 -1.8134E-01 -1.1738E-01 1.2267E-02 5.3865E-02
1.4461E-01 1.7345E-01 2.5917E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3947E+00 at reduced coord. 0.7250 0.4000 0.9667
, Minimum= 5.6351E-08 at reduced coord. 0.3250 0.1500 0.5000
ETOT 5 -77.963840025661 -1.216E-02 2.856E-04 1.093E+01 5.955E-02
5.656E-02
scprqt: <Vxc>= -1.5679534E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 5.13105E+00 3.10718E+00 2.78286E+00 2.78286E+00 1.96997E+00
6-10 : 1.92584E+00 1.76368E+00 1.76368E+00 1.47871E+00 1.41211E+00
11-15: 1.41211E+00 1.37734E+00 1.35600E+00 1.35600E+00 1.28137E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.666 0.220 0.166
-0.561E-01 0.377E-02
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.20E-06 1.22E-06 8.96E-07 1.58E-06 3.10E-07 1.04E-07 6.92E-06
2.16E-06
res: 8.94E-07 1.12E-05 9.51E-06 7.80E-06 4.03E-06 6.34E-06 4.98E-05
ene: -7.91E-01 -4.03E-01 -4.02E-01 -3.81E-01 -3.71E-01 -3.71E-01 -2.79E-01
-1.93E-01
ene: -1.87E-01 -1.32E-01 -2.49E-03 4.54E-02 1.33E-01 1.66E-01 2.85E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 486
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9079E-01 -4.0263E-01 -4.0170E-01 -3.8118E-01 -3.7131E-01 -3.7112E-01
-2.7876E-01 -1.9339E-01 -1.8665E-01 -1.3230E-01 -2.4912E-03 4.5371E-02
1.3300E-01 1.6650E-01 2.8507E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.84E-06 2.18E-06 8.49E-07 1.49E-06 1.21E-06 1.42E-07 6.19E-06
4.83E-06
res: 9.93E-07 1.13E-05 1.11E-05 7.54E-06 4.71E-06 6.67E-06 6.82E-06
ene: -7.85E-01 -4.02E-01 -3.97E-01 -3.80E-01 -3.72E-01 -3.71E-01 -2.71E-01
-2.31E-01
ene: -2.01E-01 -1.07E-01 3.58E-02 6.96E-02 1.62E-01 1.77E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 492
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8463E-01 -4.0244E-01 -3.9651E-01 -3.8014E-01 -3.7179E-01 -3.7123E-01
-2.7075E-01 -2.3111E-01 -2.0079E-01 -1.0728E-01 3.5832E-02 6.9573E-02
1.6158E-01 1.7681E-01 2.0216E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.92E-06 2.00E-06 9.05E-07 1.43E-06 1.02E-06 1.87E-07 6.46E-06
3.68E-06
res: 1.43E-06 1.15E-05 1.10E-05 7.69E-06 4.85E-06 5.79E-06 3.15E-06
ene: -7.86E-01 -4.03E-01 -3.98E-01 -3.80E-01 -3.72E-01 -3.71E-01 -2.71E-01
-2.25E-01
ene: -1.99E-01 -1.12E-01 2.75E-02 6.39E-02 1.57E-01 1.78E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 498
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8602E-01 -4.0253E-01 -3.9786E-01 -3.8033E-01 -3.7178E-01 -3.7131E-01
-2.7089E-01 -2.2467E-01 -1.9879E-01 -1.1223E-01 2.7492E-02 6.3917E-02
1.5690E-01 1.7804E-01 2.1238E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.16E-06 2.55E-06 6.85E-07 1.92E-06 1.67E-06 1.15E-07 4.74E-06
4.85E-06
res: 8.29E-07 9.21E-06 4.45E-06 8.61E-06 1.05E-05 6.71E-06 9.83E-06
ene: -7.77E-01 -3.98E-01 -3.90E-01 -3.77E-01 -3.70E-01 -3.70E-01 -3.00E-01
-2.31E-01
ene: -2.19E-01 -7.23E-02 7.09E-02 1.00E-01 1.34E-01 2.11E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 504
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7666E-01 -3.9840E-01 -3.9013E-01 -3.7743E-01 -3.7021E-01 -3.7014E-01
-3.0012E-01 -2.3137E-01 -2.1882E-01 -7.2291E-02 7.0879E-02 9.9999E-02
1.3431E-01 2.1095E-01 2.3258E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.28E-06 2.60E-06 8.78E-07 1.54E-06 1.03E-06 8.14E-07 4.62E-06
5.12E-06
res: 1.50E-06 9.91E-06 9.57E-06 5.86E-06 9.59E-06 6.62E-06 6.30E-06
ene: -7.78E-01 -3.99E-01 -3.92E-01 -3.79E-01 -3.71E-01 -3.70E-01 -2.90E-01
-2.35E-01
ene: -2.18E-01 -8.00E-02 7.76E-02 9.43E-02 1.32E-01 2.04E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 510
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7812E-01 -3.9876E-01 -3.9163E-01 -3.7889E-01 -3.7079E-01 -3.7023E-01
-2.8978E-01 -2.3510E-01 -2.1781E-01 -8.0038E-02 7.7630E-02 9.4349E-02
1.3163E-01 2.0418E-01 2.1880E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.36E-06 2.68E-06 1.06E-06 1.14E-06 7.90E-07 1.15E-06 4.34E-06
4.68E-06
res: 2.67E-06 1.02E-05 1.18E-05 6.64E-06 6.40E-06 6.68E-06 6.45E-06
ene: -7.79E-01 -3.98E-01 -3.93E-01 -3.80E-01 -3.71E-01 -3.70E-01 -2.82E-01
-2.38E-01
ene: -2.20E-01 -8.36E-02 7.62E-02 9.71E-02 1.41E-01 1.97E-01 2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 516
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7893E-01 -3.9804E-01 -3.9319E-01 -3.7982E-01 -3.7094E-01 -3.7029E-01
-2.8186E-01 -2.3827E-01 -2.1975E-01 -8.3615E-02 7.6212E-02 9.7114E-02
1.4106E-01 1.9712E-01 2.0600E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.83E-06 2.71E-06 6.52E-07 1.21E-06 9.96E-08 2.10E-06 4.48E-06
7.08E-07
res: 3.36E-06 6.36E-06 7.31E-06 6.76E-06 1.28E-06 7.71E-06 2.60E-06
ene: -7.73E-01 -3.96E-01 -3.88E-01 -3.72E-01 -3.69E-01 -3.67E-01 -3.26E-01
-2.27E-01
ene: -2.23E-01 -4.11E-02 2.88E-02 1.47E-01 1.86E-01 1.91E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 522
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7301E-01 -3.9568E-01 -3.8762E-01 -3.7189E-01 -3.6889E-01 -3.6705E-01
-3.2633E-01 -2.2716E-01 -2.2347E-01 -4.1143E-02 2.8812E-02 1.4680E-01
1.8645E-01 1.9114E-01 2.1814E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.78E-06 2.61E-06 7.68E-07 1.29E-06 5.45E-07 1.67E-06 4.58E-06
1.81E-06
res: 2.85E-06 6.52E-06 7.20E-06 7.68E-06 5.57E-06 6.77E-06 1.44E-05
ene: -7.73E-01 -3.95E-01 -3.88E-01 -3.73E-01 -3.70E-01 -3.67E-01 -3.23E-01
-2.34E-01
ene: -2.22E-01 -4.25E-02 3.75E-02 1.44E-01 1.77E-01 2.01E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 528
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7303E-01 -3.9486E-01 -3.8784E-01 -3.7270E-01 -3.6972E-01 -3.6655E-01
-3.2326E-01 -2.3368E-01 -2.2157E-01 -4.2485E-02 3.7522E-02 1.4421E-01
1.7663E-01 2.0097E-01 2.2819E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.06E-06 2.27E-06 1.38E-06 1.58E-06 7.59E-07 1.43E-06 4.38E-06
3.19E-06
res: 3.12E-06 6.95E-06 6.53E-06 8.84E-06 7.41E-06 5.76E-06 7.62E-06
ene: -7.73E-01 -3.93E-01 -3.88E-01 -3.76E-01 -3.70E-01 -3.66E-01 -3.16E-01
-2.46E-01
ene: -2.21E-01 -4.48E-02 5.97E-02 1.40E-01 1.65E-01 2.03E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 534
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7309E-01 -3.9282E-01 -3.8804E-01 -3.7579E-01 -3.7028E-01 -3.6572E-01
-3.1551E-01 -2.4580E-01 -2.2068E-01 -4.4782E-02 5.9686E-02 1.3973E-01
1.6461E-01 2.0261E-01 2.2779E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.06E-06 1.47E-06 2.12E-06 1.74E-06 7.74E-07 1.31E-06 4.01E-06
3.84E-06
res: 3.33E-06 7.26E-06 6.38E-06 9.47E-06 6.92E-06 5.61E-06 7.49E-06
ene: -7.73E-01 -3.91E-01 -3.87E-01 -3.79E-01 -3.70E-01 -3.65E-01 -3.08E-01
-2.57E-01
ene: -2.21E-01 -4.62E-02 8.54E-02 1.37E-01 1.48E-01 1.83E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 540
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7313E-01 -3.9129E-01 -3.8703E-01 -3.7946E-01 -3.7040E-01 -3.6515E-01
-3.0755E-01 -2.5669E-01 -2.2052E-01 -4.6167E-02 8.5353E-02 1.3739E-01
1.4789E-01 1.8267E-01 2.3176E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.97E-06 2.58E-06 8.93E-07 1.84E-06 8.51E-07 1.17E-06 4.72E-06
3.27E-06
res: 2.46E-06 7.94E-06 5.08E-06 9.11E-06 9.58E-06 6.91E-06 2.18E-05
ene: -7.75E-01 -3.96E-01 -3.89E-01 -3.76E-01 -3.70E-01 -3.69E-01 -3.09E-01
-2.32E-01
ene: -2.23E-01 -6.01E-02 6.25E-02 1.17E-01 1.47E-01 2.14E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 546
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7486E-01 -3.9623E-01 -3.8913E-01 -3.7614E-01 -3.7008E-01 -3.6869E-01
-3.0928E-01 -2.3195E-01 -2.2284E-01 -6.0138E-02 6.2482E-02 1.1681E-01
1.4680E-01 2.1430E-01 2.4212E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.00E-06 1.63E-06 1.83E-06 1.50E-06 7.01E-07 1.15E-06 4.05E-06
3.91E-06
res: 2.63E-06 6.10E-06 7.93E-06 5.36E-06 5.39E-06 3.56E-06 5.09E-06
ene: -7.72E-01 -3.91E-01 -3.85E-01 -3.76E-01 -3.71E-01 -3.62E-01 -3.18E-01
-2.63E-01
ene: -2.18E-01 -2.94E-02 6.37E-02 1.52E-01 1.68E-01 1.99E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 552
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7169E-01 -3.9079E-01 -3.8483E-01 -3.7617E-01 -3.7144E-01 -3.6169E-01
-3.1784E-01 -2.6344E-01 -2.1795E-01 -2.9417E-02 6.3696E-02 1.5229E-01
1.6774E-01 1.9931E-01 2.2541E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.73E-06 1.46E-06 1.88E-06 1.20E-06 7.47E-07 6.59E-07 3.48E-06
4.87E-06
res: 2.23E-06 5.68E-06 8.65E-06 3.98E-06 4.98E-06 3.22E-06 7.04E-06
ene: -7.71E-01 -3.90E-01 -3.81E-01 -3.76E-01 -3.74E-01 -3.59E-01 -3.17E-01
-2.77E-01
ene: -2.16E-01 -1.94E-02 7.37E-02 1.26E-01 1.76E-01 2.28E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 558
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7091E-01 -3.9037E-01 -3.8086E-01 -3.7641E-01 -3.7352E-01 -3.5865E-01
-3.1675E-01 -2.7676E-01 -2.1643E-01 -1.9389E-02 7.3699E-02 1.2568E-01
1.7610E-01 2.2776E-01 2.3527E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.64E-06 2.44E-06 8.96E-07 1.36E-06 1.30E-06 2.99E-07 5.47E-06
5.45E-06
res: 1.44E-06 1.10E-05 1.14E-05 7.22E-06 5.86E-06 6.34E-06 7.52E-06
ene: -7.82E-01 -4.01E-01 -3.95E-01 -3.80E-01 -3.71E-01 -3.71E-01 -2.73E-01
-2.37E-01
ene: -2.09E-01 -9.76E-02 5.24E-02 8.09E-02 1.57E-01 1.82E-01 2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 564
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8211E-01 -4.0121E-01 -3.9475E-01 -3.7991E-01 -3.7143E-01 -3.7112E-01
-2.7349E-01 -2.3659E-01 -2.0850E-01 -9.7553E-02 5.2399E-02 8.0861E-02
1.5709E-01 1.8224E-01 2.0078E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.21E-06 2.65E-06 1.22E-06 1.46E-06 8.59E-07 1.22E-06 3.93E-06
3.76E-06
res: 3.80E-06 8.64E-06 1.00E-05 5.33E-06 8.82E-06 5.44E-06 7.53E-06
ene: -7.76E-01 -3.93E-01 -3.92E-01 -3.80E-01 -3.70E-01 -3.68E-01 -2.94E-01
-2.45E-01
ene: -2.24E-01 -6.61E-02 1.03E-01 1.11E-01 1.30E-01 1.91E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 570
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7573E-01 -3.9288E-01 -3.9197E-01 -3.7998E-01 -3.7041E-01 -3.6836E-01
-2.9414E-01 -2.4543E-01 -2.2364E-01 -6.6054E-02 1.0252E-01 1.1079E-01
1.3003E-01 1.9078E-01 2.2191E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.11E-06 1.52E-06 9.09E-07 1.56E-06 5.83E-07 1.41E-07 6.82E-06
2.62E-06
res: 1.24E-06 1.14E-05 1.02E-05 7.78E-06 4.38E-06 6.09E-06 2.14E-06
ene: -7.89E-01 -4.03E-01 -4.00E-01 -3.81E-01 -3.72E-01 -3.71E-01 -2.75E-01
-2.07E-01
ene: -1.91E-01 -1.24E-01 8.25E-03 5.16E-02 1.41E-01 1.71E-01 2.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 576
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8910E-01 -4.0279E-01 -4.0033E-01 -3.8079E-01 -3.7162E-01 -3.7122E-01
-2.7536E-01 -2.0660E-01 -1.9091E-01 -1.2423E-01 8.2495E-03 5.1650E-02
1.4133E-01 1.7088E-01 2.5316E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3971E+00 at reduced coord. 0.7250 0.4000 0.9667
, Minimum= 3.5200E-08 at reduced coord. 0.3000 0.1500 0.5000
ETOT 6 -77.964427220115 -5.872E-04 4.983E-05 2.328E-01 1.115E-03
5.545E-02
scprqt: <Vxc>= -1.5585618E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.35 -0.181
-0.999E-01 -0.104 0.333E-01
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.32E-07 2.10E-07 2.05E-07 1.38E-07 4.37E-09 2.74E-09 3.24E-07
2.30E-07
res: 2.09E-07 2.84E-07 5.96E-07 1.97E-07 4.75E-07 1.03E-07 4.06E-06
ene: -7.89E-01 -4.00E-01 -4.00E-01 -3.79E-01 -3.69E-01 -3.69E-01 -2.77E-01
-1.92E-01
ene: -1.85E-01 -1.31E-01 -1.41E-03 4.60E-02 1.34E-01 1.68E-01 2.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 582
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8950E-01 -4.0044E-01 -3.9950E-01 -3.7896E-01 -3.6895E-01 -3.6876E-01
-2.7713E-01 -1.9191E-01 -1.8521E-01 -1.3067E-01 -1.4107E-03 4.6016E-02
1.3374E-01 1.6753E-01 2.8704E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.25E-07 2.17E-07 1.92E-07 1.08E-07 1.99E-08 2.57E-09 3.35E-07
2.44E-07
res: 1.95E-07 3.06E-07 6.02E-07 2.40E-07 5.94E-07 3.94E-07 2.62E-07
ene: -7.83E-01 -4.00E-01 -3.94E-01 -3.78E-01 -3.69E-01 -3.69E-01 -2.69E-01
-2.30E-01
ene: -1.99E-01 -1.06E-01 3.69E-02 7.03E-02 1.63E-01 1.78E-01 2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 588
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8334E-01 -4.0028E-01 -3.9431E-01 -3.7787E-01 -3.6946E-01 -3.6886E-01
-2.6912E-01 -2.2957E-01 -1.9934E-01 -1.0564E-01 3.6852E-02 7.0269E-02
1.6256E-01 1.7803E-01 2.0376E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.27E-07 2.13E-07 1.99E-07 1.17E-07 1.57E-08 2.84E-09 3.35E-07
2.35E-07
res: 2.13E-07 3.01E-07 5.98E-07 2.17E-07 5.05E-07 1.70E-07 1.14E-07
ene: -7.85E-01 -4.00E-01 -3.96E-01 -3.78E-01 -3.69E-01 -3.69E-01 -2.69E-01
-2.23E-01
ene: -1.97E-01 -1.11E-01 2.85E-02 6.46E-02 1.58E-01 1.79E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 594
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8473E-01 -4.0035E-01 -3.9565E-01 -3.7807E-01 -3.6944E-01 -3.6895E-01
-2.6927E-01 -2.2314E-01 -1.9733E-01 -1.1060E-01 2.8512E-02 6.4597E-02
1.5771E-01 1.7914E-01 2.1431E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.14E-07 2.20E-07 1.67E-07 5.97E-08 2.48E-09 3.50E-08 2.83E-07
2.35E-07
res: 1.75E-07 2.84E-07 2.53E-07 5.21E-07 3.65E-07 4.37E-07 2.34E-07
ene: -7.75E-01 -3.96E-01 -3.88E-01 -3.75E-01 -3.68E-01 -3.68E-01 -2.98E-01
-2.30E-01
ene: -2.17E-01 -7.05E-02 7.27E-02 1.01E-01 1.35E-01 2.12E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 600
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7539E-01 -3.9625E-01 -3.8791E-01 -3.7511E-01 -3.6783E-01 -3.6782E-01
-2.9841E-01 -2.2996E-01 -2.1737E-01 -7.0516E-02 7.2656E-02 1.0083E-01
1.3529E-01 2.1194E-01 2.3362E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.17E-07 2.19E-07 1.75E-07 7.35E-08 1.40E-08 2.36E-08 2.97E-07
2.33E-07
res: 1.98E-07 2.97E-07 5.73E-07 5.67E-07 4.74E-07 4.45E-07 2.51E-07
ene: -7.77E-01 -3.97E-01 -3.89E-01 -3.77E-01 -3.68E-01 -3.68E-01 -2.88E-01
-2.34E-01
ene: -2.16E-01 -7.83E-02 7.89E-02 9.53E-02 1.33E-01 2.05E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 606
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7684E-01 -3.9662E-01 -3.8942E-01 -3.7658E-01 -3.6844E-01 -3.6789E-01
-2.8807E-01 -2.3367E-01 -2.1634E-01 -7.8301E-02 7.8928E-02 9.5291E-02
1.3297E-01 2.0512E-01 2.1992E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.18E-07 2.10E-07 1.87E-07 8.37E-08 7.19E-09 2.75E-08 3.10E-07
2.08E-07
res: 2.33E-07 2.95E-07 5.82E-07 3.75E-07 2.79E-07 4.10E-07 4.44E-07
ene: -7.78E-01 -3.96E-01 -3.91E-01 -3.78E-01 -3.69E-01 -3.68E-01 -2.80E-01
-2.37E-01
ene: -2.18E-01 -8.19E-02 7.72E-02 9.80E-02 1.43E-01 1.98E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 612
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7766E-01 -3.9588E-01 -3.9099E-01 -3.7752E-01 -3.6858E-01 -3.6796E-01
-2.8016E-01 -2.3684E-01 -2.1826E-01 -8.1900E-02 7.7179E-02 9.7979E-02
1.4286E-01 1.9820E-01 2.0708E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.10E-07 2.06E-07 1.49E-07 1.24E-08 3.15E-09 2.69E-08 2.38E-07
1.57E-07
res: 2.02E-07 1.74E-07 1.81E-07 1.61E-07 8.90E-08 2.00E-07 1.19E-07
ene: -7.72E-01 -3.94E-01 -3.85E-01 -3.70E-01 -3.66E-01 -3.65E-01 -3.25E-01
-2.26E-01
ene: -2.22E-01 -3.92E-02 3.06E-02 1.48E-01 1.87E-01 1.92E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 618
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7174E-01 -3.9353E-01 -3.8540E-01 -3.6956E-01 -3.6649E-01 -3.6468E-01
-3.2466E-01 -2.2571E-01 -2.2213E-01 -3.9214E-02 3.0639E-02 1.4811E-01
1.8699E-01 1.9215E-01 2.1880E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.10E-07 2.03E-07 1.48E-07 2.26E-08 6.43E-09 3.93E-08 2.43E-07
1.78E-07
res: 1.97E-07 1.86E-07 1.82E-07 2.24E-07 2.07E-07 2.00E-07 1.14E-06
ene: -7.72E-01 -3.93E-01 -3.86E-01 -3.70E-01 -3.67E-01 -3.64E-01 -3.22E-01
-2.32E-01
ene: -2.20E-01 -4.06E-02 3.93E-02 1.45E-01 1.77E-01 2.02E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 624
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7177E-01 -3.9270E-01 -3.8562E-01 -3.7037E-01 -3.6734E-01 -3.6419E-01
-3.2159E-01 -2.3223E-01 -2.2020E-01 -4.0573E-02 3.9349E-02 1.4542E-01
1.7736E-01 2.0194E-01 2.2886E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.09E-07 1.94E-07 1.52E-07 5.39E-08 6.40E-09 5.00E-08 2.51E-07
2.07E-07
res: 2.07E-07 2.10E-07 1.54E-07 3.07E-07 3.30E-07 3.58E-07 3.08E-07
ene: -7.72E-01 -3.91E-01 -3.86E-01 -3.73E-01 -3.68E-01 -3.63E-01 -3.14E-01
-2.44E-01
ene: -2.19E-01 -4.29E-02 6.15E-02 1.41E-01 1.65E-01 2.04E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 630
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7182E-01 -3.9066E-01 -3.8581E-01 -3.7347E-01 -3.6792E-01 -3.6338E-01
-3.1383E-01 -2.4432E-01 -2.1932E-01 -4.2900E-02 6.1506E-02 1.4081E-01
1.6548E-01 2.0401E-01 2.2905E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.07E-07 1.80E-07 1.59E-07 7.44E-08 5.54E-09 5.39E-08 2.58E-07
2.10E-07
res: 2.11E-07 2.34E-07 2.11E-07 3.57E-07 4.46E-07 3.81E-07 4.58E-07
ene: -7.72E-01 -3.89E-01 -3.85E-01 -3.77E-01 -3.68E-01 -3.63E-01 -3.06E-01
-2.55E-01
ene: -2.19E-01 -4.43E-02 8.72E-02 1.38E-01 1.49E-01 1.84E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 636
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7187E-01 -3.8910E-01 -3.8481E-01 -3.7714E-01 -3.6804E-01 -3.6281E-01
-3.0587E-01 -2.5518E-01 -2.1915E-01 -4.4305E-02 8.7154E-02 1.3849E-01
1.4908E-01 1.8392E-01 2.3286E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.12E-07 2.12E-07 1.60E-07 5.35E-08 1.19E-08 3.26E-08 2.66E-07
2.02E-07
res: 2.08E-07 2.63E-07 1.57E-07 4.38E-07 2.92E-07 3.92E-07 3.99E-06
ene: -7.74E-01 -3.94E-01 -3.87E-01 -3.74E-01 -3.68E-01 -3.66E-01 -3.08E-01
-2.31E-01
ene: -2.21E-01 -5.83E-02 6.43E-02 1.18E-01 1.48E-01 2.15E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 642
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7359E-01 -3.9408E-01 -3.8691E-01 -3.7381E-01 -3.6772E-01 -3.6635E-01
-3.0757E-01 -2.3054E-01 -2.2141E-01 -5.8315E-02 6.4335E-02 1.1773E-01
1.4766E-01 2.1544E-01 2.4322E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.06E-07 1.74E-07 1.25E-07 5.88E-08 8.72E-09 6.25E-08 2.26E-07
2.15E-07
res: 1.94E-07 1.65E-07 1.77E-07 2.55E-07 1.39E-07 2.38E-07 2.02E-07
ene: -7.70E-01 -3.89E-01 -3.83E-01 -3.74E-01 -3.69E-01 -3.59E-01 -3.16E-01
-2.62E-01
ene: -2.17E-01 -2.75E-02 6.55E-02 1.54E-01 1.69E-01 2.00E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 648
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7042E-01 -3.8861E-01 -3.8257E-01 -3.7385E-01 -3.6908E-01 -3.5934E-01
-3.1622E-01 -2.6190E-01 -2.1662E-01 -2.7475E-02 6.5473E-02 1.5379E-01
1.6922E-01 1.9999E-01 2.2647E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.02E-07 1.66E-07 8.63E-08 6.50E-08 2.03E-08 6.01E-08 1.94E-07
2.29E-07
res: 1.88E-07 1.51E-07 1.92E-07 8.19E-08 8.56E-08 1.72E-07 1.94E-07
ene: -7.70E-01 -3.88E-01 -3.79E-01 -3.74E-01 -3.71E-01 -3.56E-01 -3.15E-01
-2.75E-01
ene: -2.15E-01 -1.74E-02 7.55E-02 1.27E-01 1.78E-01 2.28E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 654
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6965E-01 -3.8818E-01 -3.7855E-01 -3.7410E-01 -3.7116E-01 -3.5629E-01
-3.1519E-01 -2.7518E-01 -2.1510E-01 -1.7407E-02 7.5479E-02 1.2732E-01
1.7759E-01 2.2839E-01 2.3615E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.22E-07 2.17E-07 1.89E-07 9.47E-08 2.15E-08 7.36E-09 3.28E-07
2.36E-07
res: 2.05E-07 3.06E-07 6.00E-07 2.82E-07 3.68E-07 5.11E-07 1.98E-07
ene: -7.81E-01 -3.99E-01 -3.93E-01 -3.78E-01 -3.69E-01 -3.69E-01 -2.72E-01
-2.35E-01
ene: -2.07E-01 -9.59E-02 5.34E-02 8.16E-02 1.59E-01 1.83E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 660
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8083E-01 -3.9905E-01 -3.9255E-01 -3.7763E-01 -3.6910E-01 -3.6875E-01
-2.7182E-01 -2.3510E-01 -2.0704E-01 -9.5884E-02 5.3406E-02 8.1600E-02
1.5877E-01 1.8314E-01 2.0201E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.12E-07 2.05E-07 1.74E-07 7.77E-08 7.11E-09 3.61E-08 2.88E-07
1.99E-07
res: 2.40E-07 2.77E-07 6.11E-07 3.44E-07 5.44E-07 2.31E-07 9.85E-07
ene: -7.74E-01 -3.91E-01 -3.90E-01 -3.78E-01 -3.68E-01 -3.66E-01 -2.92E-01
-2.44E-01
ene: -2.22E-01 -6.43E-02 1.04E-01 1.12E-01 1.31E-01 1.92E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 666
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7446E-01 -3.9072E-01 -3.8976E-01 -3.7768E-01 -3.6805E-01 -3.6602E-01
-2.9243E-01 -2.4397E-01 -2.2220E-01 -6.4273E-02 1.0353E-01 1.1233E-01
1.3121E-01 1.9229E-01 2.2286E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.31E-07 2.10E-07 2.03E-07 1.32E-07 7.93E-09 2.74E-09 3.28E-07
2.33E-07
res: 2.14E-07 2.91E-07 5.97E-07 2.01E-07 4.83E-07 1.05E-07 9.16E-08
ene: -7.88E-01 -4.01E-01 -3.98E-01 -3.79E-01 -3.69E-01 -3.69E-01 -2.74E-01
-2.05E-01
ene: -1.89E-01 -1.23E-01 9.31E-03 5.23E-02 1.42E-01 1.72E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 672
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8781E-01 -4.0060E-01 -3.9812E-01 -3.7856E-01 -3.6927E-01 -3.6886E-01
-2.7374E-01 -2.0508E-01 -1.8946E-01 -1.2261E-01 9.3063E-03 5.2305E-02
1.4209E-01 1.7192E-01 2.5518E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3971E+00 at reduced coord. 0.7250 0.4000 0.9667
, Minimum= 3.5710E-08 at reduced coord. 0.3000 0.1500 0.5000
ETOT 7 -77.964435325948 -8.106E-06 4.060E-06 1.201E-02 4.409E-03
5.104E-02
scprqt: <Vxc>= -1.5584503E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.721 0.274
0.118E-01 -0.544E-02 -0.368E-02
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.70E-08 1.07E-08 9.79E-09 1.01E-08 4.79E-10 2.57E-10 1.93E-08
1.13E-08
res: 9.86E-09 1.79E-08 3.92E-08 1.14E-08 3.26E-08 7.83E-09 1.56E-06
ene: -7.90E-01 -4.01E-01 -4.00E-01 -3.79E-01 -3.69E-01 -3.69E-01 -2.77E-01
-1.92E-01
ene: -1.85E-01 -1.31E-01 -1.43E-03 4.61E-02 1.34E-01 1.68E-01 2.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 678
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8965E-01 -4.0079E-01 -3.9986E-01 -3.7931E-01 -3.6933E-01 -3.6914E-01
-2.7729E-01 -1.9209E-01 -1.8538E-01 -1.3085E-01 -1.4263E-03 4.6101E-02
1.3380E-01 1.6751E-01 2.8676E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.70E-08 1.13E-08 8.97E-09 7.83E-09 1.75E-09 3.48E-10 2.04E-08
1.48E-08
res: 9.26E-09 1.79E-08 3.96E-08 1.33E-08 3.77E-08 2.50E-08 1.56E-08
ene: -7.83E-01 -4.01E-01 -3.95E-01 -3.78E-01 -3.70E-01 -3.69E-01 -2.69E-01
-2.30E-01
ene: -2.00E-01 -1.06E-01 3.68E-02 7.03E-02 1.63E-01 1.78E-01 2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 684
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8349E-01 -4.0062E-01 -3.9466E-01 -3.7823E-01 -3.6982E-01 -3.6924E-01
-2.6930E-01 -2.2976E-01 -1.9951E-01 -1.0581E-01 3.6848E-02 7.0344E-02
1.6257E-01 1.7797E-01 2.0360E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.70E-08 1.10E-08 9.49E-09 8.47E-09 1.40E-09 3.76E-10 2.06E-08
1.34E-08
res: 9.81E-09 1.78E-08 3.93E-08 1.21E-08 3.40E-08 1.13E-08 6.62E-09
ene: -7.85E-01 -4.01E-01 -3.96E-01 -3.78E-01 -3.70E-01 -3.69E-01 -2.69E-01
-2.23E-01
ene: -1.98E-01 -1.11E-01 2.85E-02 6.47E-02 1.58E-01 1.79E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 690
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8488E-01 -4.0069E-01 -3.9601E-01 -3.7842E-01 -3.6981E-01 -3.6932E-01
-2.6944E-01 -2.2333E-01 -1.9751E-01 -1.1077E-01 2.8508E-02 6.4676E-02
1.5776E-01 1.7910E-01 2.1408E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.67E-08 1.18E-08 7.42E-09 4.31E-09 2.97E-09 4.43E-10 1.47E-08
1.97E-08
res: 7.85E-09 1.54E-08 1.88E-08 3.15E-08 2.12E-08 3.01E-08 1.42E-08
ene: -7.76E-01 -3.97E-01 -3.88E-01 -3.75E-01 -3.68E-01 -3.68E-01 -2.99E-01
-2.30E-01
ene: -2.18E-01 -7.07E-02 7.25E-02 1.01E-01 1.35E-01 2.12E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 696
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7553E-01 -3.9658E-01 -3.8827E-01 -3.7548E-01 -3.6821E-01 -3.6819E-01
-2.9864E-01 -2.3010E-01 -2.1754E-01 -7.0710E-02 7.2471E-02 1.0087E-01
1.3530E-01 2.1193E-01 2.3360E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.68E-08 1.16E-08 8.14E-09 5.22E-09 1.51E-09 1.93E-09 1.58E-08
1.82E-08
res: 9.64E-09 1.62E-08 3.96E-08 3.10E-08 2.70E-08 3.22E-08 1.54E-08
ene: -7.77E-01 -3.97E-01 -3.90E-01 -3.77E-01 -3.69E-01 -3.68E-01 -2.88E-01
-2.34E-01
ene: -2.17E-01 -7.85E-02 7.89E-02 9.53E-02 1.33E-01 2.05E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 702
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7699E-01 -3.9695E-01 -3.8977E-01 -3.7695E-01 -3.6881E-01 -3.6826E-01
-2.8829E-01 -2.3382E-01 -2.1651E-01 -7.8489E-02 7.8857E-02 9.5309E-02
1.3288E-01 2.0512E-01 2.1989E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.67E-08 1.10E-08 9.28E-09 5.91E-09 9.62E-10 2.30E-09 1.70E-08
1.54E-08
res: 1.21E-08 1.60E-08 3.89E-08 1.98E-08 1.50E-08 2.75E-08 2.91E-08
ene: -7.78E-01 -3.96E-01 -3.91E-01 -3.78E-01 -3.69E-01 -3.68E-01 -2.80E-01
-2.37E-01
ene: -2.18E-01 -8.21E-02 7.72E-02 9.80E-02 1.43E-01 1.98E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 708
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7780E-01 -3.9621E-01 -3.9134E-01 -3.7788E-01 -3.6896E-01 -3.6833E-01
-2.8038E-01 -2.3699E-01 -2.1844E-01 -8.2083E-02 7.7186E-02 9.8018E-02
1.4266E-01 1.9817E-01 2.0706E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.68E-08 1.14E-08 6.44E-09 1.26E-09 4.04E-10 3.27E-09 1.06E-08
6.80E-09
res: 1.96E-08 9.09E-09 1.14E-08 1.16E-08 5.65E-09 1.07E-08 6.09E-09
ene: -7.72E-01 -3.94E-01 -3.86E-01 -3.70E-01 -3.67E-01 -3.65E-01 -3.25E-01
-2.26E-01
ene: -2.22E-01 -3.94E-02 3.04E-02 1.48E-01 1.87E-01 1.92E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 714
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7189E-01 -3.9386E-01 -3.8576E-01 -3.6993E-01 -3.6688E-01 -3.6506E-01
-3.2488E-01 -2.2588E-01 -2.2225E-01 -3.9436E-02 3.0438E-02 1.4802E-01
1.8710E-01 1.9216E-01 2.1888E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.67E-08 1.12E-08 6.61E-09 1.80E-09 8.19E-10 3.67E-09 1.09E-08
9.00E-09
res: 1.82E-08 9.89E-09 1.14E-08 1.60E-08 1.19E-08 1.13E-08 1.79E-08
ene: -7.72E-01 -3.93E-01 -3.86E-01 -3.71E-01 -3.68E-01 -3.65E-01 -3.22E-01
-2.32E-01
ene: -2.20E-01 -4.08E-02 3.91E-02 1.45E-01 1.77E-01 2.02E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 720
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7191E-01 -3.9303E-01 -3.8597E-01 -3.7074E-01 -3.6772E-01 -3.6457E-01
-3.2181E-01 -2.3240E-01 -2.2034E-01 -4.0792E-02 3.9150E-02 1.4536E-01
1.7743E-01 2.0196E-01 2.2894E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.65E-08 1.04E-08 7.88E-09 3.69E-09 9.19E-10 3.99E-09 1.15E-08
8.94E-09
res: 1.93E-08 1.08E-08 9.43E-09 2.14E-08 1.86E-08 1.85E-08 2.21E-08
ene: -7.72E-01 -3.91E-01 -3.86E-01 -3.74E-01 -3.68E-01 -3.64E-01 -3.14E-01
-2.44E-01
ene: -2.19E-01 -4.31E-02 6.13E-02 1.41E-01 1.66E-01 2.04E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 726
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7197E-01 -3.9099E-01 -3.8616E-01 -3.7384E-01 -3.6830E-01 -3.6375E-01
-3.1405E-01 -2.4449E-01 -2.1945E-01 -4.3113E-02 6.1310E-02 1.4079E-01
1.6552E-01 2.0392E-01 2.2899E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.64E-08 9.17E-09 8.51E-09 5.22E-09 8.69E-10 4.06E-09 1.22E-08
8.29E-09
res: 1.98E-08 1.20E-08 1.24E-08 2.47E-08 2.54E-08 2.09E-08 2.27E-08
ene: -7.72E-01 -3.89E-01 -3.85E-01 -3.78E-01 -3.68E-01 -3.63E-01 -3.06E-01
-2.55E-01
ene: -2.19E-01 -4.45E-02 8.70E-02 1.38E-01 1.49E-01 1.84E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 732
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7201E-01 -3.8945E-01 -3.8516E-01 -3.7751E-01 -3.6841E-01 -3.6319E-01
-3.0609E-01 -2.5536E-01 -2.1929E-01 -4.4514E-02 8.6964E-02 1.3846E-01
1.4904E-01 1.8386E-01 2.3283E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.66E-08 1.15E-08 7.45E-09 3.75E-09 1.30E-09 2.73E-09 1.31E-08
1.37E-08
res: 1.45E-08 1.39E-08 1.09E-08 2.88E-08 1.62E-08 2.25E-08 3.60E-07
ene: -7.74E-01 -3.94E-01 -3.87E-01 -3.74E-01 -3.68E-01 -3.67E-01 -3.08E-01
-2.31E-01
ene: -2.22E-01 -5.85E-02 6.41E-02 1.18E-01 1.48E-01 2.15E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 738
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7374E-01 -3.9441E-01 -3.8727E-01 -3.7418E-01 -3.6810E-01 -3.6672E-01
-3.0780E-01 -2.3069E-01 -2.2157E-01 -5.8517E-02 6.4131E-02 1.1775E-01
1.4769E-01 2.1540E-01 2.4318E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.64E-08 8.82E-09 7.32E-09 3.88E-09 9.93E-10 4.99E-09 9.72E-09
7.86E-09
res: 1.98E-08 8.38E-09 1.04E-08 1.49E-08 8.68E-09 1.44E-08 1.52E-08
ene: -7.71E-01 -3.89E-01 -3.83E-01 -3.74E-01 -3.69E-01 -3.60E-01 -3.16E-01
-2.62E-01
ene: -2.17E-01 -2.77E-02 6.53E-02 1.54E-01 1.69E-01 2.00E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 744
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7057E-01 -3.8895E-01 -3.8292E-01 -3.7422E-01 -3.6946E-01 -3.5972E-01
-3.1643E-01 -2.6208E-01 -2.1675E-01 -2.7700E-02 6.5289E-02 1.5367E-01
1.6909E-01 2.0007E-01 2.2647E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.61E-08 8.32E-09 5.91E-09 3.95E-09 1.52E-09 5.09E-09 8.20E-09
7.52E-09
res: 2.00E-08 7.27E-09 1.10E-08 4.81E-09 5.68E-09 8.76E-09 1.74E-07
ene: -7.70E-01 -3.89E-01 -3.79E-01 -3.74E-01 -3.72E-01 -3.57E-01 -3.15E-01
-2.75E-01
ene: -2.15E-01 -1.76E-02 7.53E-02 1.27E-01 1.77E-01 2.28E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 750
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6980E-01 -3.8853E-01 -3.7892E-01 -3.7447E-01 -3.7154E-01 -3.5667E-01
-3.1539E-01 -2.7537E-01 -2.1523E-01 -1.7641E-02 7.5297E-02 1.2717E-01
1.7745E-01 2.2848E-01 2.3619E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.69E-08 1.13E-08 8.94E-09 6.82E-09 1.97E-09 7.07E-10 1.92E-08
1.66E-08
res: 9.48E-09 1.74E-08 3.96E-08 1.54E-08 2.14E-08 3.61E-08 1.17E-08
ene: -7.81E-01 -3.99E-01 -3.93E-01 -3.78E-01 -3.69E-01 -3.69E-01 -2.72E-01
-2.35E-01
ene: -2.07E-01 -9.61E-02 5.34E-02 8.17E-02 1.59E-01 1.83E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 756
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8097E-01 -3.9939E-01 -3.9290E-01 -3.7798E-01 -3.6947E-01 -3.6913E-01
-2.7202E-01 -2.3527E-01 -2.0721E-01 -9.6061E-02 5.3404E-02 8.1666E-02
1.5860E-01 1.8316E-01 2.0195E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.66E-08 1.05E-08 8.96E-09 5.52E-09 9.76E-10 2.91E-09 1.46E-08
9.97E-09
res: 1.87E-08 1.44E-08 3.96E-08 2.16E-08 3.15E-08 1.05E-08 3.87E-08
ene: -7.75E-01 -3.91E-01 -3.90E-01 -3.78E-01 -3.68E-01 -3.66E-01 -2.93E-01
-2.44E-01
ene: -2.22E-01 -6.45E-02 1.04E-01 1.12E-01 1.31E-01 1.92E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 762
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7460E-01 -3.9105E-01 -3.9011E-01 -3.7804E-01 -3.6843E-01 -3.6639E-01
-2.9266E-01 -2.4414E-01 -2.2235E-01 -6.4467E-02 1.0352E-01 1.1221E-01
1.3116E-01 1.9216E-01 2.2286E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.70E-08 1.07E-08 9.75E-09 9.62E-09 7.55E-10 3.05E-10 1.98E-08
1.21E-08
res: 1.00E-08 1.78E-08 3.93E-08 1.15E-08 3.31E-08 7.85E-09 3.99E-09
ene: -7.88E-01 -4.01E-01 -3.98E-01 -3.79E-01 -3.70E-01 -3.69E-01 -2.74E-01
-2.05E-01
ene: -1.90E-01 -1.23E-01 9.30E-03 5.24E-02 1.42E-01 1.72E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 768
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8796E-01 -4.0095E-01 -3.9848E-01 -3.7891E-01 -3.6964E-01 -3.6923E-01
-2.7390E-01 -2.0527E-01 -1.8963E-01 -1.2278E-01 9.2952E-03 5.2388E-02
1.4215E-01 1.7190E-01 2.5492E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3971E+00 at reduced coord. 0.7250 0.4000 0.9667
, Minimum= 3.5599E-08 at reduced coord. 0.3000 0.1500 0.5000
ETOT 8 -77.964435647773 -3.218E-07 1.561E-06 1.624E-03 1.205E-03
5.224E-02
scprqt: <Vxc>= -1.5583839E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.46 -0.323 -0.142
0.575E-02 0.135E-02
ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.10E-10 4.53E-10 4.30E-10 2.57E-10 1.20E-11 1.09E-11 1.34E-09
5.55E-10
res: 4.25E-10 9.07E-10 5.71E-10 8.92E-10 2.63E-10 7.72E-10 1.69E-07
ene: -7.90E-01 -4.01E-01 -4.00E-01 -3.79E-01 -3.69E-01 -3.69E-01 -2.77E-01
-1.92E-01
ene: -1.85E-01 -1.31E-01 -1.41E-03 4.61E-02 1.34E-01 1.68E-01 2.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 774
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8966E-01 -4.0077E-01 -3.9984E-01 -3.7928E-01 -3.6929E-01 -3.6911E-01
-2.7728E-01 -1.9209E-01 -1.8539E-01 -1.3082E-01 -1.4104E-03 4.6095E-02
1.3382E-01 1.6752E-01 2.8680E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.81E-10 5.03E-10 4.06E-10 2.08E-10 3.87E-11 8.58E-12 1.23E-09
6.59E-10
res: 4.15E-10 9.87E-10 6.28E-10 9.38E-10 4.88E-10 7.59E-10 7.78E-10
ene: -7.84E-01 -4.01E-01 -3.95E-01 -3.78E-01 -3.70E-01 -3.69E-01 -2.69E-01
-2.30E-01
ene: -2.00E-01 -1.06E-01 3.69E-02 7.03E-02 1.63E-01 1.78E-01 2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 780
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8351E-01 -4.0060E-01 -3.9464E-01 -3.7820E-01 -3.6979E-01 -3.6921E-01
-2.6929E-01 -2.2976E-01 -1.9952E-01 -1.0579E-01 3.6861E-02 7.0343E-02
1.6258E-01 1.7798E-01 2.0363E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.87E-10 4.85E-10 4.19E-10 2.21E-10 3.26E-11 9.68E-12 1.28E-09
5.96E-10
res: 4.65E-10 9.91E-10 6.25E-10 9.18E-10 3.18E-10 7.78E-10 3.64E-10
ene: -7.85E-01 -4.01E-01 -3.96E-01 -3.78E-01 -3.70E-01 -3.69E-01 -2.69E-01
-2.23E-01
ene: -1.98E-01 -1.11E-01 2.85E-02 6.47E-02 1.58E-01 1.79E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 786
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8489E-01 -4.0067E-01 -3.9599E-01 -3.7840E-01 -3.6978E-01 -3.6929E-01
-2.6943E-01 -2.2333E-01 -1.9752E-01 -1.1075E-01 2.8522E-02 6.4674E-02
1.5777E-01 1.7911E-01 2.1412E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.39E-10 5.00E-10 3.68E-10 1.39E-10 7.98E-12 6.58E-11 8.16E-10
7.70E-10
res: 3.95E-10 8.24E-10 1.96E-10 7.39E-10 9.49E-10 2.60E-10 6.82E-10
ene: -7.76E-01 -3.97E-01 -3.88E-01 -3.75E-01 -3.68E-01 -3.68E-01 -2.99E-01
-2.30E-01
ene: -2.18E-01 -7.07E-02 7.25E-02 1.01E-01 1.35E-01 2.12E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 792
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7555E-01 -3.9656E-01 -3.8825E-01 -3.7545E-01 -3.6817E-01 -3.6816E-01
-2.9863E-01 -2.3010E-01 -2.1755E-01 -7.0676E-02 7.2510E-02 1.0088E-01
1.3531E-01 2.1194E-01 2.3361E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.45E-10 5.07E-10 3.81E-10 1.58E-10 2.87E-11 4.71E-11 8.63E-10
7.83E-10
res: 4.68E-10 8.83E-10 5.03E-10 1.05E-09 9.87E-10 2.76E-10 7.94E-10
ene: -7.77E-01 -3.97E-01 -3.90E-01 -3.77E-01 -3.69E-01 -3.68E-01 -2.88E-01
-2.34E-01
ene: -2.17E-01 -7.85E-02 7.89E-02 9.53E-02 1.33E-01 2.05E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 798
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7701E-01 -3.9693E-01 -3.8975E-01 -3.7692E-01 -3.6878E-01 -3.6823E-01
-2.8829E-01 -2.3382E-01 -2.1652E-01 -7.8456E-02 7.8880E-02 9.5319E-02
1.3290E-01 2.0513E-01 2.1990E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.44E-10 5.00E-10 3.98E-10 1.70E-10 1.41E-11 5.70E-11 9.04E-10
7.11E-10
res: 5.95E-10 9.10E-10 5.75E-10 9.62E-10 6.59E-10 4.94E-10 6.49E-10
ene: -7.78E-01 -3.96E-01 -3.91E-01 -3.78E-01 -3.69E-01 -3.68E-01 -2.80E-01
-2.37E-01
ene: -2.18E-01 -8.21E-02 7.72E-02 9.80E-02 1.43E-01 1.98E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 804
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7782E-01 -3.9619E-01 -3.9132E-01 -3.7786E-01 -3.6893E-01 -3.6830E-01
-2.8037E-01 -2.3700E-01 -2.1844E-01 -8.2052E-02 7.7197E-02 9.8027E-02
1.4270E-01 1.9818E-01 2.0707E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.20E-10 4.70E-10 3.45E-10 2.98E-11 1.15E-11 8.35E-11 7.86E-10
3.79E-10
res: 6.15E-10 5.36E-10 2.85E-10 2.14E-10 8.29E-11 6.24E-10 3.61E-10
ene: -7.72E-01 -3.94E-01 -3.86E-01 -3.70E-01 -3.67E-01 -3.65E-01 -3.25E-01
-2.26E-01
ene: -2.22E-01 -3.94E-02 3.05E-02 1.48E-01 1.87E-01 1.92E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 810
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7190E-01 -3.9384E-01 -3.8573E-01 -3.6990E-01 -3.6685E-01 -3.6503E-01
-3.2488E-01 -2.2589E-01 -2.2226E-01 -3.9394E-02 3.0479E-02 1.4804E-01
1.8710E-01 1.9218E-01 2.1888E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.20E-10 4.58E-10 3.42E-10 5.66E-11 1.72E-11 1.00E-10 7.85E-10
4.97E-10
res: 5.48E-10 5.72E-10 3.02E-10 2.88E-10 3.78E-10 4.43E-10 2.45E-09
ene: -7.72E-01 -3.93E-01 -3.86E-01 -3.71E-01 -3.68E-01 -3.65E-01 -3.22E-01
-2.32E-01
ene: -2.20E-01 -4.08E-02 3.92E-02 1.45E-01 1.77E-01 2.02E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 816
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7193E-01 -3.9301E-01 -3.8595E-01 -3.7071E-01 -3.6769E-01 -3.6454E-01
-3.2181E-01 -2.3240E-01 -2.2035E-01 -4.0751E-02 3.9190E-02 1.4538E-01
1.7744E-01 2.0198E-01 2.2894E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.20E-10 4.29E-10 3.43E-10 1.23E-10 1.47E-11 1.16E-10 7.72E-10
6.87E-10
res: 5.65E-10 6.42E-10 3.27E-10 3.85E-10 5.58E-10 6.92E-10 1.71E-09
ene: -7.72E-01 -3.91E-01 -3.86E-01 -3.74E-01 -3.68E-01 -3.64E-01 -3.14E-01
-2.44E-01
ene: -2.19E-01 -4.31E-02 6.13E-02 1.41E-01 1.66E-01 2.04E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 822
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7198E-01 -3.9097E-01 -3.8614E-01 -3.7381E-01 -3.6827E-01 -3.6373E-01
-3.1405E-01 -2.4449E-01 -2.1946E-01 -4.3074E-02 6.1350E-02 1.4080E-01
1.6553E-01 2.0394E-01 2.2901E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 3.21E-10 3.84E-10 3.72E-10 1.54E-10 1.32E-11 1.21E-10 7.49E-10
7.60E-10
res: 5.76E-10 7.02E-10 4.66E-10 4.50E-10 6.51E-10 6.85E-10 2.38E-10
ene: -7.72E-01 -3.89E-01 -3.85E-01 -3.77E-01 -3.68E-01 -3.63E-01 -3.06E-01
-2.55E-01
ene: -2.19E-01 -4.45E-02 8.70E-02 1.38E-01 1.49E-01 1.84E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 828
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7203E-01 -3.8943E-01 -3.8513E-01 -3.7748E-01 -3.6838E-01 -3.6316E-01
-3.0609E-01 -2.5536E-01 -2.1930E-01 -4.4476E-02 8.7002E-02 1.3848E-01
1.4906E-01 1.8387E-01 2.3285E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.27E-10 4.76E-10 3.60E-10 1.27E-10 2.39E-11 7.32E-11 7.82E-10
6.26E-10
res: 5.38E-10 7.46E-10 2.12E-10 4.97E-10 7.77E-10 4.46E-10 1.07E-07
ene: -7.74E-01 -3.94E-01 -3.87E-01 -3.74E-01 -3.68E-01 -3.67E-01 -3.08E-01
-2.31E-01
ene: -2.22E-01 -5.85E-02 6.42E-02 1.18E-01 1.48E-01 2.15E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 834
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7375E-01 -3.9439E-01 -3.8725E-01 -3.7415E-01 -3.6807E-01 -3.6669E-01
-3.0779E-01 -2.3069E-01 -2.2157E-01 -5.8480E-02 6.4172E-02 1.1776E-01
1.4770E-01 2.1542E-01 2.4319E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.14E-10 3.81E-10 2.81E-10 1.30E-10 2.40E-11 1.36E-10 7.60E-10
7.99E-10
res: 5.09E-10 5.59E-10 4.40E-10 4.40E-10 3.79E-10 3.12E-10 4.07E-09
ene: -7.71E-01 -3.89E-01 -3.83E-01 -3.74E-01 -3.69E-01 -3.60E-01 -3.16E-01
-2.62E-01
ene: -2.17E-01 -2.77E-02 6.53E-02 1.54E-01 1.69E-01 2.00E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 840
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7058E-01 -3.8893E-01 -3.8290E-01 -3.7419E-01 -3.6943E-01 -3.5969E-01
-3.1643E-01 -2.6208E-01 -2.1676E-01 -2.7658E-02 6.5327E-02 1.5370E-01
1.6912E-01 2.0007E-01 2.2649E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.09E-10 3.62E-10 1.73E-10 1.52E-10 5.55E-11 1.21E-10 7.00E-10
9.11E-10
res: 4.64E-10 5.37E-10 5.22E-10 1.85E-10 5.26E-10 1.16E-09 1.07E-09
ene: -7.70E-01 -3.89E-01 -3.79E-01 -3.74E-01 -3.72E-01 -3.57E-01 -3.15E-01
-2.75E-01
ene: -2.15E-01 -1.76E-02 7.53E-02 1.27E-01 1.77E-01 2.28E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 846
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6981E-01 -3.8850E-01 -3.7889E-01 -3.7444E-01 -3.7151E-01 -3.5664E-01
-3.1539E-01 -2.7537E-01 -2.1524E-01 -1.7598E-02 7.5334E-02 1.2721E-01
1.7747E-01 2.2848E-01 2.3621E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.67E-10 5.07E-10 4.02E-10 1.88E-10 4.25E-11 1.61E-11 1.08E-09
7.13E-10
res: 4.65E-10 9.64E-10 6.16E-10 9.59E-10 6.88E-10 3.09E-10 8.48E-10
ene: -7.81E-01 -3.99E-01 -3.93E-01 -3.78E-01 -3.69E-01 -3.69E-01 -2.72E-01
-2.35E-01
ene: -2.07E-01 -9.60E-02 5.34E-02 8.17E-02 1.59E-01 1.83E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 852
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8099E-01 -3.9937E-01 -3.9288E-01 -3.7796E-01 -3.6944E-01 -3.6910E-01
-2.7201E-01 -2.3528E-01 -2.0722E-01 -9.6033E-02 5.3417E-02 8.1668E-02
1.5864E-01 1.8317E-01 2.0196E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.29E-10 4.86E-10 3.69E-10 1.59E-10 1.31E-11 8.28E-11 7.98E-10
6.97E-10
res: 6.53E-10 8.32E-10 5.75E-10 4.63E-10 8.53E-10 7.83E-10 2.76E-10
ene: -7.75E-01 -3.91E-01 -3.90E-01 -3.78E-01 -3.68E-01 -3.66E-01 -2.93E-01
-2.44E-01
ene: -2.22E-01 -6.44E-02 1.04E-01 1.12E-01 1.31E-01 1.92E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 858
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7462E-01 -3.9103E-01 -3.9009E-01 -3.7801E-01 -3.6840E-01 -3.6636E-01
-2.9265E-01 -2.4414E-01 -2.2236E-01 -6.4432E-02 1.0353E-01 1.1224E-01
1.3117E-01 1.9219E-01 2.2287E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.02E-10 4.63E-10 4.29E-10 2.45E-10 1.90E-11 1.04E-11 1.33E-09
5.82E-10
res: 4.53E-10 9.69E-10 6.00E-10 9.03E-10 2.83E-10 7.66E-10 3.98E-10
ene: -7.88E-01 -4.01E-01 -3.98E-01 -3.79E-01 -3.70E-01 -3.69E-01 -2.74E-01
-2.05E-01
ene: -1.90E-01 -1.23E-01 9.31E-03 5.24E-02 1.42E-01 1.72E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 864
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8797E-01 -4.0093E-01 -3.9846E-01 -3.7888E-01 -3.6961E-01 -3.6920E-01
-2.7389E-01 -2.0527E-01 -1.8964E-01 -1.2276E-01 9.3101E-03 5.2384E-02
1.4217E-01 1.7191E-01 2.5496E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3971E+00 at reduced coord. 0.7250 0.4000 0.9667
, Minimum= 3.5577E-08 at reduced coord. 0.3000 0.1500 0.5000
ETOT 9 -77.964435709103 -6.133E-08 1.693E-07 9.842E-05 2.054E-04
5.204E-02
scprqt: <Vxc>= -1.5583197E-01 hartree
At SCF step 9 vres2 = 9.84E-05 < tolvrs= 1.00E-03 =>converged.
forstrnps : usepaw= 0
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.63577809E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.63577809E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02890775E-04 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is t1xo_DS1_TIM0_DEN
ioarr: data written to disk file t1xo_DS1_TIM0_DEN
Cartesian coordinates (bohr)
3.07072937689386E+00 1.77288643235816E+00 0.00000000000000E+00
9.63440744720725E-16 3.54577286471632E+00 1.22916763882013E+00
Cartesian forces (hart/bohr); max,rms= 5.20384E-02 3.00444E-02 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 5.20383632546877E-02
0.00000000000000E+00 0.00000000000000E+00 -5.20383632546877E-02
fconv : at Broyd/MD step 0, gradients have not converged yet.
max grad (force/stress) = 5.2038E-02 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 1
------------------------------------------------------
Cartesian coordinates (bohr)
3.07072937689386E+00 1.77288643235816E+00 5.20383632546877E-02
9.60254419206514E-16 3.54577286471632E+00 1.17712927556545E+00
Cartesian forces (hart/bohr); max,rms= 5.20384E-02 3.00444E-02 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 5.20383632546877E-02
0.00000000000000E+00 0.00000000000000E+00 -5.20383632546877E-02
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
call getng diel
For input ecut= 1.387497E+01 best grid ngfft= 24 24 72
max ecut= 1.653532E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 97
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 120
ecut(hartree)= 45.000 => boxcut(ratio)= 2.02059
ewald : nr and ng are 3 and 36
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 5.29E-03 6.52E-04 6.37E-04 1.87E-03 6.37E-04 5.98E-04 3.19E-03
5.22E-04
res: 2.35E-04 2.01E-03 4.88E-04 5.63E-04 4.51E-04 6.30E-04 1.50E-04
ene: -8.14E-01 -4.35E-01 -4.34E-01 -4.04E-01 -4.01E-01 -4.00E-01 -2.84E-01
-2.07E-01
ene: -1.99E-01 -1.52E-01 -1.09E-02 5.83E-02 1.41E-01 1.72E-01 2.64E-01
res: 9.77E-07 3.02E-07 3.51E-07 1.64E-06 2.13E-06 1.00E-06 2.50E-08
4.09E-07
res: 1.11E-06 9.99E-09 5.72E-08 3.94E-09 4.20E-10 2.73E-10 1.94E-07
ene: -8.14E-01 -4.35E-01 -4.34E-01 -4.04E-01 -4.01E-01 -4.01E-01 -2.84E-01
-2.07E-01
ene: -1.99E-01 -1.52E-01 -1.09E-02 5.83E-02 1.41E-01 1.72E-01 2.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 870
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.1380E-01 -4.3512E-01 -4.3419E-01 -4.0434E-01 -4.0079E-01 -4.0053E-01
-2.8376E-01 -2.0666E-01 -1.9858E-01 -1.5229E-01 -1.0899E-02 5.8292E-02
1.4125E-01 1.7170E-01 2.6374E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 5.33E-03 8.25E-04 6.96E-04 1.48E-03 8.03E-04 5.51E-04 2.73E-03
1.83E-03
res: 2.39E-04 1.55E-03 3.58E-04 5.45E-04 4.89E-04 5.11E-04 4.69E-04
ene: -8.07E-01 -4.34E-01 -4.28E-01 -4.07E-01 -4.01E-01 -3.99E-01 -2.76E-01
-2.43E-01
ene: -2.15E-01 -1.25E-01 2.55E-02 8.23E-02 1.57E-01 1.76E-01 1.98E-01
res: 9.60E-07 5.72E-07 5.32E-07 1.05E-06 1.48E-06 1.90E-06 8.77E-09
7.53E-08
res: 1.22E-06 6.75E-09 6.85E-09 5.17E-09 3.07E-09 5.56E-09 1.36E-08
ene: -8.07E-01 -4.34E-01 -4.28E-01 -4.07E-01 -4.01E-01 -3.99E-01 -2.76E-01
-2.43E-01
ene: -2.15E-01 -1.25E-01 2.55E-02 8.23E-02 1.57E-01 1.76E-01 1.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 876
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0749E-01 -4.3406E-01 -4.2823E-01 -4.0728E-01 -4.0124E-01 -3.9895E-01
-2.7639E-01 -2.4275E-01 -2.1459E-01 -1.2546E-01 2.5466E-02 8.2267E-02
1.5745E-01 1.7573E-01 1.9772E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 5.31E-03 7.60E-04 7.05E-04 1.58E-03 7.54E-04 5.66E-04 3.05E-03
1.30E-03
res: 2.95E-04 1.63E-03 3.62E-04 5.35E-04 4.23E-04 5.72E-04 2.30E-04
ene: -8.09E-01 -4.35E-01 -4.30E-01 -4.07E-01 -4.01E-01 -3.99E-01 -2.75E-01
-2.38E-01
ene: -2.12E-01 -1.30E-01 1.74E-02 7.72E-02 1.63E-01 1.77E-01 1.97E-01
res: 9.73E-07 4.58E-07 5.30E-07 1.00E-06 1.61E-06 1.73E-06 1.02E-08
2.16E-07
res: 8.30E-07 1.09E-08 1.32E-08 2.24E-08 1.70E-08 1.68E-07 5.56E-07
ene: -8.09E-01 -4.35E-01 -4.30E-01 -4.07E-01 -4.01E-01 -3.99E-01 -2.75E-01
-2.38E-01
ene: -2.12E-01 -1.30E-01 1.74E-02 7.72E-02 1.63E-01 1.77E-01 1.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 882
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0892E-01 -4.3452E-01 -4.2962E-01 -4.0666E-01 -4.0124E-01 -3.9927E-01
-2.7491E-01 -2.3844E-01 -2.1230E-01 -1.3031E-01 1.7376E-02 7.7194E-02
1.6319E-01 1.7741E-01 1.9680E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 5.36E-03 1.20E-03 7.74E-04 8.72E-04 4.50E-04 9.47E-04 9.33E-04
4.58E-03
res: 2.36E-04 8.74E-04 5.06E-04 2.04E-04 5.49E-04 8.94E-04 5.10E-04
ene: -7.99E-01 -4.27E-01 -4.20E-01 -4.08E-01 -4.01E-01 -3.97E-01 -3.16E-01
-2.35E-01
ene: -2.29E-01 -9.19E-02 5.45E-02 8.76E-02 1.43E-01 2.14E-01 2.35E-01
res: 8.69E-07 1.28E-06 7.79E-07 1.14E-06 9.09E-07 1.41E-06 6.00E-08
7.72E-07
res: 9.57E-08 7.07E-09 9.39E-09 1.61E-08 3.80E-07 4.23E-06 2.13E-05
ene: -7.99E-01 -4.27E-01 -4.20E-01 -4.08E-01 -4.01E-01 -3.97E-01 -3.16E-01
-2.35E-01
ene: -2.29E-01 -9.19E-02 5.45E-02 8.76E-02 1.43E-01 2.14E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 888
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9937E-01 -4.2749E-01 -4.2026E-01 -4.0849E-01 -4.0122E-01 -3.9739E-01
-3.1568E-01 -2.3477E-01 -2.2876E-01 -9.1855E-02 5.4491E-02 8.7634E-02
1.4262E-01 2.1410E-01 2.3510E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 5.33E-03 1.07E-03 7.82E-04 1.03E-03 6.88E-04 7.22E-04 1.06E-03
3.96E-03
res: 6.25E-04 1.02E-03 3.89E-04 5.14E-04 5.76E-04 6.03E-04 1.18E-03
ene: -8.01E-01 -4.29E-01 -4.22E-01 -4.09E-01 -4.01E-01 -3.97E-01 -3.04E-01
-2.38E-01
ene: -2.30E-01 -9.92E-02 6.65E-02 8.49E-02 1.33E-01 2.08E-01 2.19E-01
res: 9.03E-07 1.04E-06 8.77E-07 1.12E-06 9.54E-07 1.70E-06 1.69E-07
2.03E-07
res: 2.25E-07 1.24E-08 8.50E-08 3.56E-08 4.07E-07 7.66E-06 1.88E-05
ene: -8.01E-01 -4.29E-01 -4.22E-01 -4.09E-01 -4.01E-01 -3.97E-01 -3.04E-01
-2.38E-01
ene: -2.30E-01 -9.92E-02 6.65E-02 8.49E-02 1.33E-01 2.08E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 894
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0086E-01 -4.2895E-01 -4.2182E-01 -4.0885E-01 -4.0144E-01 -3.9745E-01
-3.0449E-01 -2.3818E-01 -2.2984E-01 -9.9162E-02 6.6492E-02 8.4868E-02
1.3318E-01 2.0793E-01 2.1910E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 5.28E-03 8.98E-04 8.64E-04 1.15E-03 6.10E-04 7.89E-04 1.22E-03
3.20E-03
res: 1.22E-03 1.08E-03 1.85E-04 5.15E-04 2.78E-04 7.52E-04 1.85E-03
ene: -8.02E-01 -4.29E-01 -4.23E-01 -4.09E-01 -4.02E-01 -3.97E-01 -2.96E-01
-2.44E-01
ene: -2.30E-01 -1.02E-01 6.50E-02 1.02E-01 1.28E-01 1.94E-01 2.08E-01
res: 8.61E-07 7.86E-07 1.06E-06 1.06E-06 1.01E-06 2.07E-06 3.52E-07
9.39E-08
res: 3.67E-07 1.05E-08 8.52E-08 7.65E-08 1.72E-07 2.30E-06 1.30E-05
ene: -8.02E-01 -4.29E-01 -4.23E-01 -4.09E-01 -4.02E-01 -3.97E-01 -2.96E-01
-2.44E-01
ene: -2.30E-01 -1.02E-01 6.49E-02 1.02E-01 1.28E-01 1.94E-01 2.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 900
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0169E-01 -4.2947E-01 -4.2277E-01 -4.0891E-01 -4.0168E-01 -3.9744E-01
-2.9565E-01 -2.4447E-01 -2.3029E-01 -1.0235E-01 6.4945E-02 1.0236E-01
1.2843E-01 1.9351E-01 2.0827E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 5.39E-03 1.39E-03 8.06E-04 7.84E-04 3.84E-04 5.64E-04 7.21E-04
2.32E-04
res: 4.99E-03 3.81E-04 3.46E-04 2.21E-04 2.03E-04 6.56E-04 5.81E-04
ene: -7.96E-01 -4.23E-01 -4.17E-01 -4.03E-01 -4.01E-01 -3.99E-01 -3.42E-01
-2.44E-01
ene: -2.17E-01 -6.05E-02 5.19E-03 1.38E-01 1.76E-01 1.96E-01 2.32E-01
res: 8.26E-07 1.27E-06 8.85E-07 1.37E-06 7.09E-07 8.40E-07 1.40E-08
5.26E-07
res: 1.50E-07 1.96E-08 5.75E-08 1.69E-08 4.99E-08 3.20E-07 3.55E-07
ene: -7.96E-01 -4.23E-01 -4.17E-01 -4.03E-01 -4.01E-01 -3.99E-01 -3.42E-01
-2.44E-01
ene: -2.17E-01 -6.05E-02 5.18E-03 1.38E-01 1.76E-01 1.96E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 906
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9566E-01 -4.2277E-01 -4.1673E-01 -4.0285E-01 -4.0066E-01 -3.9877E-01
-3.4164E-01 -2.4401E-01 -2.1702E-01 -6.0509E-02 5.1814E-03 1.3821E-01
1.7600E-01 1.9558E-01 2.3166E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 5.37E-03 1.35E-03 7.96E-04 7.29E-04 4.89E-04 6.30E-04 7.16E-04
9.80E-04
res: 4.35E-03 4.15E-04 3.15E-04 1.96E-04 3.67E-04 5.39E-04 5.59E-04
ene: -7.96E-01 -4.22E-01 -4.17E-01 -4.04E-01 -4.01E-01 -3.97E-01 -3.39E-01
-2.49E-01
ene: -2.17E-01 -6.20E-02 1.46E-02 1.35E-01 1.78E-01 1.97E-01 2.38E-01
res: 8.16E-07 1.38E-06 1.09E-06 1.09E-06 8.48E-07 8.61E-07 1.89E-08
2.79E-07
res: 2.56E-07 4.18E-09 6.23E-08 1.07E-07 1.60E-07 1.10E-05 7.52E-04
ene: -7.96E-01 -4.22E-01 -4.17E-01 -4.04E-01 -4.01E-01 -3.97E-01 -3.39E-01
-2.49E-01
ene: -2.17E-01 -6.20E-02 1.46E-02 1.35E-01 1.78E-01 1.97E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 912
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9569E-01 -4.2215E-01 -4.1706E-01 -4.0420E-01 -4.0095E-01 -3.9745E-01
-3.3890E-01 -2.4938E-01 -2.1675E-01 -6.2032E-02 1.4580E-02 1.3472E-01
1.7752E-01 1.9668E-01 2.3769E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 5.36E-03 1.24E-03 7.84E-04 7.69E-04 6.17E-04 7.04E-04 6.46E-04
8.30E-04
res: 4.68E-03 4.64E-04 2.62E-04 1.65E-04 4.41E-04 3.94E-04 2.31E-03
ene: -7.96E-01 -4.21E-01 -4.17E-01 -4.07E-01 -4.01E-01 -3.96E-01 -3.32E-01
-2.62E-01
ene: -2.16E-01 -6.45E-02 3.81E-02 1.29E-01 1.70E-01 1.87E-01 2.27E-01
res: 8.04E-07 1.44E-06 1.16E-06 1.01E-06 1.21E-06 1.36E-06 2.14E-08
1.21E-07
res: 2.64E-07 1.73E-09 1.58E-08 7.37E-08 1.47E-06 6.68E-06 1.44E-04
ene: -7.96E-01 -4.21E-01 -4.17E-01 -4.07E-01 -4.01E-01 -3.96E-01 -3.32E-01
-2.62E-01
ene: -2.16E-01 -6.45E-02 3.81E-02 1.29E-01 1.70E-01 1.87E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 918
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9575E-01 -4.2069E-01 -4.1750E-01 -4.0690E-01 -4.0119E-01 -3.9563E-01
-3.3153E-01 -2.6203E-01 -2.1650E-01 -6.4506E-02 3.8094E-02 1.2926E-01
1.7027E-01 1.8665E-01 2.2678E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 5.37E-03 1.04E-03 8.02E-04 9.50E-04 6.36E-04 7.36E-04 6.49E-04
6.76E-04
res: 4.81E-03 5.05E-04 2.16E-04 2.25E-04 5.13E-04 5.03E-04 1.47E-03
ene: -7.96E-01 -4.20E-01 -4.17E-01 -4.09E-01 -4.01E-01 -3.94E-01 -3.23E-01
-2.74E-01
ene: -2.16E-01 -6.59E-02 6.47E-02 1.27E-01 1.42E-01 1.77E-01 2.36E-01
res: 8.13E-07 9.72E-07 1.56E-06 1.14E-06 1.10E-06 1.19E-06 2.79E-08
3.74E-08
res: 2.51E-07 1.81E-09 1.87E-08 4.94E-08 1.17E-07 5.58E-07 8.68E-06
ene: -7.96E-01 -4.20E-01 -4.17E-01 -4.09E-01 -4.01E-01 -3.95E-01 -3.23E-01
-2.74E-01
ene: -2.16E-01 -6.59E-02 6.47E-02 1.27E-01 1.42E-01 1.77E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 924
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9580E-01 -4.1986E-01 -4.1684E-01 -4.0944E-01 -4.0131E-01 -3.9453E-01
-3.2343E-01 -2.7396E-01 -2.1648E-01 -6.5926E-02 6.4740E-02 1.2665E-01
1.4161E-01 1.7723E-01 2.3621E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 5.35E-03 1.26E-03 7.86E-04 7.87E-04 6.40E-04 7.10E-04 8.18E-04
2.58E-03
res: 2.63E-03 6.70E-04 3.34E-04 1.53E-04 4.68E-04 1.72E-03 1.81E-03
ene: -7.98E-01 -4.25E-01 -4.19E-01 -4.08E-01 -4.01E-01 -3.97E-01 -3.25E-01
-2.45E-01
ene: -2.22E-01 -7.99E-02 4.24E-02 1.05E-01 1.56E-01 2.11E-01 2.39E-01
res: 8.22E-07 1.81E-06 9.55E-07 9.68E-07 7.68E-07 1.37E-06 1.18E-07
7.52E-08
res: 2.88E-07 4.21E-09 3.82E-08 9.24E-08 8.34E-07 7.26E-06 5.10E-05
ene: -7.98E-01 -4.25E-01 -4.19E-01 -4.08E-01 -4.01E-01 -3.97E-01 -3.25E-01
-2.45E-01
ene: -2.22E-01 -7.99E-02 4.24E-02 1.05E-01 1.56E-01 2.11E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 930
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9755E-01 -4.2469E-01 -4.1869E-01 -4.0761E-01 -4.0111E-01 -3.9709E-01
-3.2532E-01 -2.4464E-01 -2.2241E-01 -7.9885E-02 4.2354E-02 1.0527E-01
1.5637E-01 2.1060E-01 2.3846E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 5.38E-03 1.06E-03 8.88E-04 7.56E-04 5.57E-04 7.55E-04 5.52E-04
5.49E-04
res: 5.10E-03 3.10E-04 2.37E-04 2.71E-04 4.13E-04 3.19E-04 2.58E-03
ene: -7.94E-01 -4.17E-01 -4.15E-01 -4.07E-01 -4.03E-01 -3.92E-01 -3.33E-01
-2.82E-01
ene: -2.12E-01 -4.92E-02 4.23E-02 1.32E-01 1.64E-01 1.95E-01 2.25E-01
res: 8.04E-07 1.70E-06 1.27E-06 1.16E-06 1.24E-06 9.64E-07 1.07E-08
7.66E-08
res: 2.08E-07 9.75E-10 2.28E-08 2.48E-07 5.93E-07 6.44E-06 1.20E-04
ene: -7.94E-01 -4.17E-01 -4.15E-01 -4.07E-01 -4.03E-01 -3.92E-01 -3.33E-01
-2.82E-01
ene: -2.12E-01 -4.92E-02 4.23E-02 1.32E-01 1.64E-01 1.95E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 936
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9433E-01 -4.1743E-01 -4.1531E-01 -4.0718E-01 -4.0258E-01 -3.9198E-01
-3.3303E-01 -2.8200E-01 -2.1217E-01 -4.9174E-02 4.2274E-02 1.3242E-01
1.6421E-01 1.9453E-01 2.2465E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 5.38E-03 9.65E-04 1.02E-03 7.04E-04 4.57E-04 7.79E-04 5.03E-04
4.37E-04
res: 5.25E-03 2.35E-04 2.00E-04 2.50E-04 2.19E-04 1.53E-04 1.91E-03
ene: -7.94E-01 -4.17E-01 -4.11E-01 -4.08E-01 -4.05E-01 -3.89E-01 -3.30E-01
-2.98E-01
ene: -2.10E-01 -3.93E-02 5.41E-02 1.02E-01 1.76E-01 2.18E-01 2.32E-01
res: 7.82E-07 2.10E-06 1.27E-06 1.19E-06 7.20E-07 8.08E-07 2.63E-08
5.08E-08
res: 1.56E-07 7.42E-10 2.15E-08 7.26E-09 9.87E-07 6.17E-06 8.95E-05
ene: -7.94E-01 -4.17E-01 -4.11E-01 -4.08E-01 -4.05E-01 -3.89E-01 -3.30E-01
-2.98E-01
ene: -2.10E-01 -3.93E-02 5.41E-02 1.02E-01 1.76E-01 2.18E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 942
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9355E-01 -4.1680E-01 -4.1117E-01 -4.0777E-01 -4.0507E-01 -3.8877E-01
-3.3018E-01 -2.9774E-01 -2.0991E-01 -3.9332E-02 5.4142E-02 1.0186E-01
1.7560E-01 2.1791E-01 2.3191E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 5.33E-03 8.79E-04 7.55E-04 1.31E-03 8.18E-04 5.76E-04 1.95E-03
2.86E-03
res: 3.48E-04 1.36E-03 3.05E-04 4.93E-04 3.48E-04 4.31E-04 6.20E-04
ene: -8.05E-01 -4.33E-01 -4.26E-01 -4.08E-01 -4.01E-01 -3.98E-01 -2.83E-01
-2.43E-01
ene: -2.23E-01 -1.16E-01 4.16E-02 9.20E-02 1.41E-01 1.88E-01 2.01E-01
res: 9.42E-07 6.24E-07 6.98E-07 1.07E-06 1.27E-06 1.86E-06 4.18E-08
2.00E-08
res: 7.80E-07 1.14E-08 2.96E-08 2.20E-08 2.64E-07 1.83E-07 3.78E-06
ene: -8.05E-01 -4.33E-01 -4.26E-01 -4.08E-01 -4.01E-01 -3.98E-01 -2.83E-01
-2.43E-01
ene: -2.23E-01 -1.16E-01 4.16E-02 9.20E-02 1.41E-01 1.88E-01 2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 948
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0492E-01 -4.3258E-01 -4.2578E-01 -4.0814E-01 -4.0146E-01 -3.9829E-01
-2.8341E-01 -2.4296E-01 -2.2305E-01 -1.1590E-01 4.1639E-02 9.2013E-02
1.4125E-01 1.8767E-01 2.0101E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 5.32E-03 9.38E-04 9.00E-04 1.05E-03 6.52E-04 7.31E-04 8.45E-04
1.33E-03
res: 3.85E-03 7.82E-04 1.13E-04 5.73E-04 5.34E-04 5.74E-04 1.23E-03
ene: -7.98E-01 -4.25E-01 -4.20E-01 -4.09E-01 -4.01E-01 -3.96E-01 -3.10E-01
-2.60E-01
ene: -2.24E-01 -8.54E-02 8.61E-02 1.01E-01 1.34E-01 1.76E-01 2.27E-01
res: 7.85E-07 7.37E-07 1.69E-06 1.12E-06 8.96E-07 1.80E-06 1.08E-07
4.83E-08
res: 2.72E-07 2.80E-09 8.96E-09 1.38E-07 9.85E-08 1.21E-06 1.91E-05
ene: -7.98E-01 -4.25E-01 -4.20E-01 -4.09E-01 -4.01E-01 -3.96E-01 -3.10E-01
-2.60E-01
ene: -2.24E-01 -8.54E-02 8.61E-02 1.01E-01 1.34E-01 1.76E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 954
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9843E-01 -4.2468E-01 -4.1974E-01 -4.0948E-01 -4.0144E-01 -3.9643E-01
-3.0974E-01 -2.5962E-01 -2.2384E-01 -8.5378E-02 8.6080E-02 1.0083E-01
1.3350E-01 1.7584E-01 2.2722E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 5.30E-03 6.90E-04 6.59E-04 1.78E-03 6.69E-04 5.88E-04 3.22E-03
7.51E-04
res: 2.70E-04 1.85E-03 4.36E-04 5.50E-04 4.31E-04 6.03E-04 1.49E-04
ene: -8.12E-01 -4.35E-01 -4.33E-01 -4.05E-01 -4.01E-01 -4.00E-01 -2.80E-01
-2.21E-01
ene: -2.03E-01 -1.43E-01 -9.06E-04 6.48E-02 1.49E-01 1.75E-01 2.32E-01
res: 9.74E-07 3.64E-07 4.08E-07 1.22E-06 1.93E-06 1.40E-06 1.89E-08
5.16E-07
res: 7.66E-07 1.10E-08 7.82E-09 7.60E-09 3.67E-09 3.86E-08 1.41E-07
ene: -8.12E-01 -4.35E-01 -4.33E-01 -4.05E-01 -4.01E-01 -4.00E-01 -2.80E-01
-2.21E-01
ene: -2.03E-01 -1.43E-01 -9.10E-04 6.48E-02 1.49E-01 1.75E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 960
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.1207E-01 -4.3511E-01 -4.3259E-01 -4.0520E-01 -4.0096E-01 -4.0010E-01
-2.7954E-01 -2.2099E-01 -2.0341E-01 -1.4294E-01 -9.0989E-04 6.4791E-02
1.4916E-01 1.7542E-01 2.3228E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4063E+00 at reduced coord. 0.7500 0.4250 0.9750
, Minimum= 2.9702E-08 at reduced coord. 0.0000 0.0000 0.4917
ETOT 1 -77.930274558382 -7.793E+01 7.523E-04 1.658E+03 4.988E-01
5.508E-01
scprqt: <Vxc>= -1.5653263E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 5.58624E+00 3.02971E+00 2.71725E+00 2.71725E+00 1.92200E+00
6-10 : 1.90051E+00 1.74657E+00 1.74657E+00 1.48184E+00 1.40654E+00
11-15: 1.40654E+00 1.36280E+00 1.35063E+00 1.35063E+00 1.27707E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Simple mixing update:
residual square of the potential : 155.678954623835
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.65E-03 1.25E-04 1.16E-04 4.30E-04 1.79E-05 9.46E-05 2.42E-03
4.59E-04
res: 1.37E-04 2.06E-03 4.94E-04 6.11E-04 3.64E-04 7.46E-04 7.84E-05
ene: -7.95E-01 -4.01E-01 -4.00E-01 -3.76E-01 -3.65E-01 -3.65E-01 -2.80E-01
-1.93E-01
ene: -1.87E-01 -1.28E-01 -3.45E-03 4.37E-02 1.33E-01 1.64E-01 2.86E-01
res: 1.23E-07 3.45E-09 8.65E-09 2.51E-08 4.94E-09 2.56E-08 1.56E-08
2.95E-08
res: 7.58E-08 1.00E-08 2.14E-08 5.50E-09 1.01E-09 4.85E-10 8.11E-08
ene: -7.95E-01 -4.01E-01 -4.00E-01 -3.76E-01 -3.65E-01 -3.65E-01 -2.80E-01
-1.93E-01
ene: -1.87E-01 -1.28E-01 -3.46E-03 4.37E-02 1.33E-01 1.64E-01 2.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 966
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9468E-01 -4.0117E-01 -4.0011E-01 -3.7559E-01 -3.6531E-01 -3.6516E-01
-2.8037E-01 -1.9306E-01 -1.8657E-01 -1.2765E-01 -3.4591E-03 4.3736E-02
1.3332E-01 1.6436E-01 2.8623E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.69E-03 1.49E-04 1.13E-04 2.96E-04 2.08E-05 1.80E-04 1.60E-03
1.94E-03
res: 1.41E-04 1.70E-03 3.62E-04 5.91E-04 4.13E-04 4.42E-04 7.07E-04
ene: -7.88E-01 -4.01E-01 -3.94E-01 -3.75E-01 -3.65E-01 -3.65E-01 -2.71E-01
-2.32E-01
ene: -2.02E-01 -1.02E-01 3.47E-02 6.74E-02 1.61E-01 1.77E-01 2.03E-01
res: 1.27E-07 1.00E-08 1.19E-08 1.69E-08 2.28E-08 2.67E-08 5.29E-09
1.72E-08
res: 1.02E-07 7.43E-09 2.10E-08 8.40E-09 2.98E-09 5.24E-09 1.16E-08
ene: -7.88E-01 -4.01E-01 -3.94E-01 -3.75E-01 -3.65E-01 -3.65E-01 -2.71E-01
-2.32E-01
ene: -2.02E-01 -1.02E-01 3.47E-02 6.74E-02 1.61E-01 1.77E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 972
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8845E-01 -4.0125E-01 -3.9430E-01 -3.7521E-01 -3.6548E-01 -3.6539E-01
-2.7131E-01 -2.3171E-01 -2.0179E-01 -1.0216E-01 3.4742E-02 6.7369E-02
1.6115E-01 1.7742E-01 2.0295E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.67E-03 1.36E-04 1.20E-04 3.16E-04 2.24E-05 1.74E-04 2.05E-03
1.36E-03
res: 1.74E-04 1.76E-03 3.69E-04 5.68E-04 3.97E-04 6.03E-04 5.87E-04
ene: -7.90E-01 -4.01E-01 -3.96E-01 -3.75E-01 -3.66E-01 -3.65E-01 -2.72E-01
-2.25E-01
ene: -2.00E-01 -1.07E-01 2.64E-02 6.18E-02 1.57E-01 1.77E-01 2.15E-01
res: 1.41E-07 1.64E-08 1.32E-08 2.91E-08 1.74E-08 2.59E-08 7.37E-09
4.94E-08
res: 9.13E-08 1.70E-09 1.15E-08 2.53E-09 2.14E-08 5.06E-08 3.26E-07
ene: -7.90E-01 -4.01E-01 -3.96E-01 -3.75E-01 -3.66E-01 -3.65E-01 -2.72E-01
-2.25E-01
ene: -2.00E-01 -1.07E-01 2.64E-02 6.18E-02 1.57E-01 1.77E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 978
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8985E-01 -4.0130E-01 -3.9578E-01 -3.7524E-01 -3.6557E-01 -3.6542E-01
-2.7181E-01 -2.2488E-01 -1.9955E-01 -1.0721E-01 2.6429E-02 6.1766E-02
1.5668E-01 1.7664E-01 2.1457E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.71E-03 2.39E-04 1.09E-04 1.70E-04 2.00E-05 1.55E-04 5.07E-04
1.36E-04
res: 3.29E-03 1.02E-03 3.82E-04 1.94E-04 5.67E-04 3.44E-04 4.04E-04
ene: -7.80E-01 -3.97E-01 -3.87E-01 -3.73E-01 -3.65E-01 -3.64E-01 -3.00E-01
-2.33E-01
ene: -2.21E-01 -6.68E-02 7.19E-02 1.01E-01 1.33E-01 2.10E-01 2.32E-01
res: 1.32E-07 2.89E-08 1.44E-08 3.00E-08 2.44E-08 5.31E-08 1.58E-08
5.66E-08
res: 9.79E-08 7.16E-10 1.81E-08 1.71E-08 1.16E-07 4.28E-07 2.10E-06
ene: -7.80E-01 -3.97E-01 -3.87E-01 -3.73E-01 -3.65E-01 -3.64E-01 -3.00E-01
-2.33E-01
ene: -2.21E-01 -6.68E-02 7.19E-02 1.01E-01 1.33E-01 2.10E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 984
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8040E-01 -3.9700E-01 -3.8676E-01 -3.7316E-01 -3.6466E-01 -3.6367E-01
-2.9987E-01 -2.3348E-01 -2.2131E-01 -6.6839E-02 7.1890E-02 1.0090E-01
1.3329E-01 2.1022E-01 2.3153E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.67E-03 1.88E-04 1.27E-04 2.18E-04 2.33E-05 1.63E-04 5.55E-04
1.37E-03
res: 2.19E-03 1.18E-03 3.37E-04 3.68E-04 6.43E-04 3.61E-04 4.93E-04
ene: -7.82E-01 -3.97E-01 -3.89E-01 -3.74E-01 -3.65E-01 -3.64E-01 -2.89E-01
-2.37E-01
ene: -2.20E-01 -7.46E-02 7.64E-02 9.47E-02 1.33E-01 2.04E-01 2.18E-01
res: 1.65E-07 4.47E-08 5.03E-08 4.37E-08 3.25E-08 6.44E-08 9.12E-08
5.72E-08
res: 1.24E-07 1.61E-09 1.31E-07 1.64E-08 1.44E-07 6.06E-07 1.72E-06
ene: -7.82E-01 -3.97E-01 -3.89E-01 -3.74E-01 -3.65E-01 -3.64E-01 -2.89E-01
-2.37E-01
ene: -2.20E-01 -7.46E-02 7.63E-02 9.47E-02 1.33E-01 2.04E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 990
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8187E-01 -3.9749E-01 -3.8852E-01 -3.7446E-01 -3.6506E-01 -3.6392E-01
-2.8933E-01 -2.3728E-01 -2.1989E-01 -7.4637E-02 7.6320E-02 9.4652E-02
1.3304E-01 2.0365E-01 2.1807E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.62E-03 1.39E-04 1.58E-04 2.51E-04 2.56E-05 1.64E-04 6.01E-04
1.20E-03
res: 2.30E-03 1.25E-03 1.65E-04 6.66E-04 6.20E-04 3.63E-04 4.49E-04
ene: -7.83E-01 -3.97E-01 -3.90E-01 -3.75E-01 -3.65E-01 -3.64E-01 -2.81E-01
-2.41E-01
ene: -2.21E-01 -7.83E-02 7.53E-02 9.47E-02 1.44E-01 1.96E-01 2.07E-01
res: 1.60E-07 6.61E-08 8.12E-08 7.07E-08 3.28E-08 7.72E-08 2.01E-07
5.72E-08
res: 1.16E-07 1.46E-08 1.06E-07 1.90E-08 1.28E-07 6.37E-07 2.41E-06
ene: -7.83E-01 -3.97E-01 -3.90E-01 -3.75E-01 -3.65E-01 -3.64E-01 -2.81E-01
-2.41E-01
ene: -2.21E-01 -7.83E-02 7.53E-02 9.47E-02 1.44E-01 1.96E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 996
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8269E-01 -3.9690E-01 -3.9013E-01 -3.7522E-01 -3.6528E-01 -3.6394E-01
-2.8121E-01 -2.4071E-01 -2.2150E-01 -7.8264E-02 7.5293E-02 9.4719E-02
1.4427E-01 1.9615E-01 2.0707E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.74E-03 3.53E-04 1.06E-04 4.08E-05 1.69E-05 6.98E-05 3.85E-04
1.28E-04
res: 3.53E-03 4.05E-04 3.33E-04 2.22E-04 4.57E-05 2.73E-04 1.82E-04
ene: -7.77E-01 -3.94E-01 -3.84E-01 -3.67E-01 -3.64E-01 -3.61E-01 -3.27E-01
-2.30E-01
ene: -2.26E-01 -3.58E-02 3.36E-02 1.45E-01 1.86E-01 1.89E-01 2.17E-01
res: 1.34E-07 4.00E-08 1.36E-08 4.43E-08 2.45E-08 1.92E-08 1.32E-08
8.55E-08
res: 3.99E-08 5.38E-09 6.86E-08 2.87E-08 5.75E-08 5.12E-08 6.50E-08
ene: -7.77E-01 -3.94E-01 -3.84E-01 -3.67E-01 -3.64E-01 -3.61E-01 -3.27E-01
-2.30E-01
ene: -2.26E-01 -3.58E-02 3.36E-02 1.45E-01 1.86E-01 1.89E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1002
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7671E-01 -3.9368E-01 -3.8357E-01 -3.6682E-01 -3.6352E-01 -3.6132E-01
-3.2711E-01 -2.3040E-01 -2.2575E-01 -3.5807E-02 3.3576E-02 1.4544E-01
1.8592E-01 1.8925E-01 2.1651E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.73E-03 3.29E-04 1.08E-04 5.85E-05 2.53E-05 9.28E-05 3.87E-04
1.85E-04
res: 3.51E-03 4.46E-04 2.97E-04 1.91E-04 3.22E-04 3.96E-04 4.19E-04
ene: -7.77E-01 -3.93E-01 -3.84E-01 -3.68E-01 -3.64E-01 -3.61E-01 -3.24E-01
-2.37E-01
ene: -2.24E-01 -3.72E-02 4.22E-02 1.43E-01 1.75E-01 2.00E-01 2.27E-01
res: 1.77E-07 6.03E-08 4.88E-08 4.66E-08 4.39E-08 5.15E-08 5.11E-08
1.52E-07
res: 1.12E-07 8.81E-09 6.95E-08 5.47E-07 5.62E-07 3.51E-06 1.13E-05
ene: -7.77E-01 -3.93E-01 -3.84E-01 -3.68E-01 -3.64E-01 -3.61E-01 -3.24E-01
-2.37E-01
ene: -2.24E-01 -3.72E-02 4.22E-02 1.43E-01 1.75E-01 2.00E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1008
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7673E-01 -3.9273E-01 -3.8383E-01 -3.6801E-01 -3.6419E-01 -3.6075E-01
-3.2393E-01 -2.3683E-01 -2.2391E-01 -3.7155E-02 4.2177E-02 1.4305E-01
1.7495E-01 1.9998E-01 2.2675E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.72E-03 2.46E-04 1.43E-04 1.24E-04 2.92E-05 1.31E-04 3.55E-04
2.74E-04
res: 3.49E-03 5.16E-04 2.37E-04 1.60E-04 4.52E-04 4.22E-04 7.49E-04
ene: -7.77E-01 -3.90E-01 -3.84E-01 -3.71E-01 -3.65E-01 -3.60E-01 -3.16E-01
-2.49E-01
ene: -2.23E-01 -3.95E-02 6.41E-02 1.39E-01 1.63E-01 2.05E-01 2.28E-01
res: 1.42E-07 7.64E-08 3.06E-08 5.05E-08 4.07E-08 3.71E-08 1.32E-08
5.40E-08
res: 3.97E-08 9.99E-10 2.42E-08 8.35E-08 2.54E-07 3.22E-06 6.60E-05
ene: -7.77E-01 -3.90E-01 -3.84E-01 -3.71E-01 -3.65E-01 -3.60E-01 -3.16E-01
-2.49E-01
ene: -2.23E-01 -3.95E-02 6.41E-02 1.39E-01 1.63E-01 2.05E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1014
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7679E-01 -3.9024E-01 -3.8438E-01 -3.7150E-01 -3.6465E-01 -3.5987E-01
-3.1593E-01 -2.4907E-01 -2.2291E-01 -3.9478E-02 6.4074E-02 1.3881E-01
1.6268E-01 2.0524E-01 2.2785E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 3.73E-03 1.15E-04 1.92E-04 2.11E-04 2.94E-05 1.56E-04 3.65E-04
2.69E-04
res: 3.48E-03 5.67E-04 1.84E-04 1.73E-04 4.94E-04 6.33E-04 3.02E-04
ene: -7.77E-01 -3.87E-01 -3.85E-01 -3.75E-01 -3.65E-01 -3.59E-01 -3.08E-01
-2.60E-01
ene: -2.23E-01 -4.09E-02 8.95E-02 1.36E-01 1.48E-01 1.86E-01 2.31E-01
res: 1.46E-07 5.35E-08 3.21E-08 4.21E-08 2.56E-08 2.88E-08 9.39E-09
1.27E-08
res: 2.35E-08 1.11E-08 3.80E-08 1.02E-07 5.29E-08 9.61E-08 2.77E-06
ene: -7.77E-01 -3.87E-01 -3.85E-01 -3.75E-01 -3.65E-01 -3.59E-01 -3.08E-01
-2.60E-01
ene: -2.23E-01 -4.09E-02 8.95E-02 1.36E-01 1.48E-01 1.86E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1020
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7684E-01 -3.8749E-01 -3.8475E-01 -3.7505E-01 -3.6477E-01 -3.5927E-01
-3.0762E-01 -2.6024E-01 -2.2268E-01 -4.0891E-02 8.9485E-02 1.3575E-01
1.4825E-01 1.8626E-01 2.3058E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.70E-03 2.60E-04 1.23E-04 1.32E-04 2.30E-05 1.38E-04 4.38E-04
2.74E-04
res: 3.35E-03 7.76E-04 2.61E-04 1.66E-04 4.27E-04 5.97E-04 5.74E-04
ene: -7.79E-01 -3.95E-01 -3.85E-01 -3.72E-01 -3.64E-01 -3.63E-01 -3.09E-01
-2.35E-01
ene: -2.25E-01 -5.47E-02 6.57E-02 1.17E-01 1.45E-01 2.14E-01 2.42E-01
res: 1.43E-07 3.64E-08 6.84E-08 4.94E-08 4.08E-08 5.23E-08 8.36E-08
1.11E-07
res: 1.53E-07 1.84E-09 3.43E-08 1.06E-07 1.43E-07 8.01E-06 1.20E-05
ene: -7.79E-01 -3.95E-01 -3.85E-01 -3.72E-01 -3.64E-01 -3.63E-01 -3.09E-01
-2.35E-01
ene: -2.25E-01 -5.47E-02 6.57E-02 1.17E-01 1.45E-01 2.13E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1026
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7858E-01 -3.9452E-01 -3.8548E-01 -3.7188E-01 -3.6441E-01 -3.6257E-01
-3.0928E-01 -2.3463E-01 -2.2520E-01 -5.4706E-02 6.5714E-02 1.1682E-01
1.4476E-01 2.1347E-01 2.4177E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.74E-03 1.49E-04 2.08E-04 1.33E-04 3.83E-05 1.52E-04 3.14E-04
2.46E-04
res: 3.59E-03 3.06E-04 2.39E-04 2.39E-04 3.00E-04 2.97E-04 7.00E-04
ene: -7.75E-01 -3.87E-01 -3.82E-01 -3.72E-01 -3.66E-01 -3.56E-01 -3.19E-01
-2.67E-01
ene: -2.20E-01 -2.43E-02 6.87E-02 1.55E-01 1.66E-01 2.01E-01 2.24E-01
res: 1.58E-07 8.06E-08 5.74E-08 4.93E-08 4.74E-08 2.63E-08 2.13E-08
1.22E-08
res: 3.09E-08 4.56E-10 5.98E-08 4.08E-07 3.12E-06 1.31E-06 4.56E-05
ene: -7.75E-01 -3.87E-01 -3.82E-01 -3.72E-01 -3.66E-01 -3.56E-01 -3.19E-01
-2.67E-01
ene: -2.20E-01 -2.43E-02 6.86E-02 1.55E-01 1.66E-01 2.01E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1032
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7537E-01 -3.8659E-01 -3.8161E-01 -3.7205E-01 -3.6607E-01 -3.5571E-01
-3.1880E-01 -2.6715E-01 -2.2023E-01 -2.4343E-02 6.8647E-02 1.5516E-01
1.6597E-01 2.0053E-01 2.2360E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.75E-03 1.24E-04 2.27E-04 1.10E-04 4.55E-05 1.76E-04 2.88E-04
2.31E-04
res: 3.63E-03 2.01E-04 1.80E-04 2.67E-04 2.70E-04 1.13E-04 6.22E-04
ene: -7.75E-01 -3.86E-01 -3.77E-01 -3.73E-01 -3.68E-01 -3.52E-01 -3.18E-01
-2.81E-01
ene: -2.19E-01 -1.45E-02 7.88E-02 1.31E-01 1.73E-01 2.29E-01 2.34E-01
res: 1.66E-07 2.15E-08 5.48E-08 5.03E-08 3.70E-08 3.13E-08 1.92E-07
4.71E-09
res: 1.09E-08 1.92E-10 9.46E-08 1.22E-07 6.00E-06 1.39E-05 8.93E-05
ene: -7.75E-01 -3.86E-01 -3.77E-01 -3.73E-01 -3.68E-01 -3.52E-01 -3.18E-01
-2.81E-01
ene: -2.19E-01 -1.45E-02 7.88E-02 1.31E-01 1.73E-01 2.28E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1038
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7459E-01 -3.8559E-01 -3.7696E-01 -3.7274E-01 -3.6850E-01 -3.5239E-01
-3.1800E-01 -2.8095E-01 -2.1873E-01 -1.4524E-02 7.8756E-02 1.3138E-01
1.7260E-01 2.2849E-01 2.3377E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.67E-03 1.52E-04 1.24E-04 2.72E-04 2.36E-05 1.76E-04 9.41E-04
2.57E-03
res: 2.74E-04 1.52E-03 3.06E-04 6.27E-04 3.08E-04 3.44E-04 5.75E-04
ene: -7.86E-01 -4.00E-01 -3.92E-01 -3.75E-01 -3.65E-01 -3.65E-01 -2.73E-01
-2.38E-01
ene: -2.10E-01 -9.23E-02 5.13E-02 7.86E-02 1.59E-01 1.83E-01 2.00E-01
res: 1.61E-07 2.38E-08 2.25E-08 3.15E-08 2.76E-08 3.45E-08 3.42E-08
2.10E-08
res: 1.38E-07 1.73E-09 3.45E-08 7.91E-09 1.24E-08 2.26E-08 2.33E-07
ene: -7.86E-01 -4.00E-01 -3.92E-01 -3.75E-01 -3.65E-01 -3.65E-01 -2.73E-01
-2.38E-01
ene: -2.10E-01 -9.23E-02 5.13E-02 7.86E-02 1.59E-01 1.83E-01 2.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1044
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8590E-01 -4.0007E-01 -3.9220E-01 -3.7518E-01 -3.6546E-01 -3.6494E-01
-2.7331E-01 -2.3807E-01 -2.0993E-01 -9.2302E-02 5.1329E-02 7.8552E-02
1.5896E-01 1.8299E-01 1.9963E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.68E-03 1.10E-04 1.95E-04 2.35E-04 2.47E-05 1.57E-04 4.54E-04
3.63E-04
res: 3.27E-03 9.13E-04 1.43E-04 2.63E-04 4.89E-04 5.15E-04 4.54E-04
ene: -7.79E-01 -3.92E-01 -3.88E-01 -3.75E-01 -3.65E-01 -3.62E-01 -2.94E-01
-2.49E-01
ene: -2.26E-01 -6.07E-02 1.04E-01 1.09E-01 1.31E-01 1.94E-01 2.22E-01
res: 1.65E-07 3.87E-08 5.93E-08 5.47E-08 2.08E-08 3.45E-08 2.26E-08
1.28E-08
res: 4.46E-08 5.34E-09 8.51E-09 1.90E-08 5.36E-08 8.56E-07 3.28E-06
ene: -7.79E-01 -3.92E-01 -3.88E-01 -3.75E-01 -3.65E-01 -3.62E-01 -2.94E-01
-2.49E-01
ene: -2.26E-01 -6.07E-02 1.04E-01 1.09E-01 1.31E-01 1.94E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1050
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7946E-01 -3.9157E-01 -3.8835E-01 -3.7541E-01 -3.6475E-01 -3.6227E-01
-2.9360E-01 -2.4862E-01 -2.2556E-01 -6.0681E-02 1.0352E-01 1.0903E-01
1.3148E-01 1.9405E-01 2.2214E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.66E-03 1.28E-04 1.18E-04 3.71E-04 2.02E-05 1.44E-04 2.40E-03
7.11E-04
res: 1.52E-04 1.91E-03 4.43E-04 5.94E-04 3.59E-04 7.04E-04 1.04E-04
ene: -7.93E-01 -4.01E-01 -3.99E-01 -3.75E-01 -3.66E-01 -3.65E-01 -2.77E-01
-2.06E-01
ene: -1.91E-01 -1.19E-01 7.22E-03 4.98E-02 1.42E-01 1.69E-01 2.55E-01
res: 1.24E-07 8.96E-09 9.73E-09 2.62E-08 9.59E-09 2.69E-08 2.10E-08
5.42E-08
res: 6.78E-08 1.47E-09 2.32E-08 6.31E-09 1.87E-09 3.13E-08 2.29E-08
ene: -7.93E-01 -4.01E-01 -3.99E-01 -3.75E-01 -3.66E-01 -3.65E-01 -2.77E-01
-2.06E-01
ene: -1.91E-01 -1.19E-01 7.21E-03 4.98E-02 1.42E-01 1.69E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1056
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9297E-01 -4.0142E-01 -3.9857E-01 -3.7538E-01 -3.6555E-01 -3.6529E-01
-2.7679E-01 -2.0633E-01 -1.9113E-01 -1.1946E-01 7.2101E-03 4.9823E-02
1.4151E-01 1.6882E-01 2.5489E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3931E+00 at reduced coord. 0.7500 0.4250 0.9750
, Minimum= 3.2321E-08 at reduced coord. 0.3250 0.6500 0.5083
ETOT 2 -77.968531482753 -3.826E-02 8.928E-05 9.091E+00 5.446E-01
6.192E-03
scprqt: <Vxc>= -1.5473164E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.01 -0.132E-01
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.05E-04 2.04E-05 1.92E-05 5.63E-05 1.51E-06 7.72E-07 1.56E-04
2.96E-05
res: 2.21E-05 5.83E-05 6.34E-05 5.64E-05 2.46E-05 4.53E-05 3.90E-06
ene: -7.87E-01 -4.01E-01 -4.00E-01 -3.76E-01 -3.67E-01 -3.67E-01 -2.70E-01
-1.87E-01
ene: -1.79E-01 -1.24E-01 1.92E-03 4.60E-02 1.35E-01 1.67E-01 2.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1062
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8677E-01 -4.0125E-01 -4.0027E-01 -3.7603E-01 -3.6749E-01 -3.6733E-01
-2.6994E-01 -1.8659E-01 -1.7915E-01 -1.2448E-01 1.9215E-03 4.6035E-02
1.3533E-01 1.6705E-01 2.9025E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.03E-04 2.31E-05 1.87E-05 3.95E-05 6.74E-06 6.79E-07 1.41E-04
7.55E-05
res: 2.25E-05 5.21E-05 4.83E-05 4.77E-05 2.54E-05 1.40E-05 2.50E-05
ene: -7.80E-01 -4.01E-01 -3.95E-01 -3.76E-01 -3.68E-01 -3.67E-01 -2.61E-01
-2.26E-01
ene: -1.95E-01 -9.71E-02 3.96E-02 6.95E-02 1.63E-01 1.80E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1068
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8039E-01 -4.0094E-01 -3.9462E-01 -3.7602E-01 -3.6763E-01 -3.6749E-01
-2.6119E-01 -2.2633E-01 -1.9464E-01 -9.7130E-02 3.9552E-02 6.9457E-02
1.6343E-01 1.8002E-01 2.0722E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.03E-04 2.18E-05 1.95E-05 4.36E-05 4.70E-06 1.37E-06 1.52E-04
5.39E-05
res: 2.40E-05 5.43E-05 4.99E-05 5.09E-05 2.66E-05 2.65E-05 1.04E-05
ene: -7.82E-01 -4.01E-01 -3.96E-01 -3.76E-01 -3.68E-01 -3.68E-01 -2.61E-01
-2.20E-01
ene: -1.92E-01 -1.02E-01 3.13E-02 6.39E-02 1.59E-01 1.79E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1074
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8183E-01 -4.0111E-01 -3.9604E-01 -3.7596E-01 -3.6772E-01 -3.6755E-01
-2.6120E-01 -2.1987E-01 -1.9242E-01 -1.0234E-01 3.1349E-02 6.3926E-02
1.5889E-01 1.7891E-01 2.1915E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.93E-04 2.97E-05 1.76E-05 1.82E-05 4.39E-07 1.06E-05 5.01E-05
1.87E-04
res: 2.11E-05 2.95E-05 2.70E-05 1.73E-05 3.72E-05 1.40E-05 1.58E-05
ene: -7.72E-01 -3.96E-01 -3.87E-01 -3.75E-01 -3.67E-01 -3.66E-01 -2.95E-01
-2.23E-01
ene: -2.14E-01 -6.13E-02 7.55E-02 1.05E-01 1.37E-01 2.12E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1080
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7213E-01 -3.9622E-01 -3.8741E-01 -3.7458E-01 -3.6666E-01 -3.6574E-01
-2.9510E-01 -2.2257E-01 -2.1430E-01 -6.1296E-02 7.5507E-02 1.0475E-01
1.3667E-01 2.1207E-01 2.3355E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.94E-04 2.67E-05 1.88E-05 2.37E-05 1.07E-06 9.52E-06 5.97E-05
1.66E-04
res: 3.71E-05 3.39E-05 4.24E-05 1.79E-05 2.57E-05 1.86E-05 2.08E-05
ene: -7.74E-01 -3.97E-01 -3.89E-01 -3.76E-01 -3.67E-01 -3.66E-01 -2.84E-01
-2.27E-01
ene: -2.13E-01 -6.91E-02 8.05E-02 9.72E-02 1.37E-01 2.06E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1086
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7364E-01 -3.9687E-01 -3.8905E-01 -3.7570E-01 -3.6710E-01 -3.6600E-01
-2.8396E-01 -2.2726E-01 -2.1287E-01 -6.9072E-02 8.0508E-02 9.7182E-02
1.3741E-01 2.0575E-01 2.2038E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.92E-04 2.26E-05 2.18E-05 2.78E-05 8.93E-07 9.14E-06 7.06E-05
1.36E-04
res: 6.02E-05 3.61E-05 3.89E-05 3.47E-05 1.23E-05 2.23E-05 1.77E-05
ene: -7.74E-01 -3.96E-01 -3.90E-01 -3.76E-01 -3.67E-01 -3.66E-01 -2.75E-01
-2.32E-01
ene: -2.14E-01 -7.26E-02 7.98E-02 9.67E-02 1.49E-01 1.98E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1092
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7449E-01 -3.9648E-01 -3.9050E-01 -3.7635E-01 -3.6733E-01 -3.6604E-01
-2.7523E-01 -2.3154E-01 -2.1449E-01 -7.2627E-02 7.9847E-02 9.6705E-02
1.4929E-01 1.9837E-01 2.0980E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.92E-04 3.45E-05 1.66E-05 3.72E-06 3.01E-07 1.08E-05 3.67E-05
1.96E-05
res: 1.96E-04 1.31E-05 1.41E-05 3.28E-05 4.17E-06 1.52E-05 2.37E-05
ene: -7.68E-01 -3.93E-01 -3.84E-01 -3.69E-01 -3.65E-01 -3.63E-01 -3.23E-01
-2.23E-01
ene: -2.14E-01 -3.00E-02 3.75E-02 1.50E-01 1.87E-01 1.94E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1098
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6834E-01 -3.9287E-01 -3.8444E-01 -3.6904E-01 -3.6547E-01 -3.6311E-01
-3.2283E-01 -2.2339E-01 -2.1354E-01 -3.0041E-02 3.7543E-02 1.4976E-01
1.8713E-01 1.9371E-01 2.1767E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.91E-04 3.36E-05 1.68E-05 6.53E-06 8.51E-07 1.27E-05 3.61E-05
4.47E-05
res: 1.78E-04 1.42E-05 1.35E-05 3.16E-05 1.24E-05 1.89E-05 1.38E-05
ene: -7.68E-01 -3.92E-01 -3.85E-01 -3.70E-01 -3.66E-01 -3.62E-01 -3.20E-01
-2.29E-01
ene: -2.13E-01 -3.14E-02 4.64E-02 1.48E-01 1.77E-01 2.04E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1104
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6837E-01 -3.9203E-01 -3.8470E-01 -3.7000E-01 -3.6621E-01 -3.6247E-01
-3.1971E-01 -2.2927E-01 -2.1250E-01 -3.1387E-02 4.6433E-02 1.4753E-01
1.7668E-01 2.0400E-01 2.2778E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.87E-04 3.06E-05 1.75E-05 1.46E-05 9.96E-07 1.43E-05 3.58E-05
3.89E-05
res: 1.85E-04 1.55E-05 1.29E-05 2.95E-05 2.02E-05 1.84E-05 3.24E-05
ene: -7.68E-01 -3.90E-01 -3.85E-01 -3.73E-01 -3.67E-01 -3.62E-01 -3.12E-01
-2.42E-01
ene: -2.12E-01 -3.37E-02 6.90E-02 1.43E-01 1.65E-01 2.10E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1110
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6842E-01 -3.8983E-01 -3.8516E-01 -3.7300E-01 -3.6678E-01 -3.6152E-01
-3.1171E-01 -2.4187E-01 -2.1174E-01 -3.3653E-02 6.8970E-02 1.4338E-01
1.6479E-01 2.0998E-01 2.3093E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.86E-04 2.51E-05 1.94E-05 2.22E-05 9.55E-07 1.47E-05 3.60E-05
3.44E-05
res: 1.87E-04 1.59E-05 1.12E-05 3.35E-05 1.79E-05 1.69E-05 1.40E-05
ene: -7.68E-01 -3.88E-01 -3.85E-01 -3.76E-01 -3.67E-01 -3.61E-01 -3.03E-01
-2.53E-01
ene: -2.12E-01 -3.50E-02 9.52E-02 1.40E-01 1.52E-01 1.91E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1116
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6847E-01 -3.8773E-01 -3.8504E-01 -3.7627E-01 -3.6694E-01 -3.6091E-01
-3.0331E-01 -2.5346E-01 -2.1156E-01 -3.4999E-02 9.5199E-02 1.3993E-01
1.5158E-01 1.9056E-01 2.3266E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.90E-04 3.11E-05 1.75E-05 1.50E-05 1.05E-06 1.07E-05 4.23E-05
1.04E-04
res: 1.18E-04 2.26E-05 1.56E-05 2.43E-05 3.19E-05 2.09E-05 2.45E-05
ene: -7.70E-01 -3.94E-01 -3.86E-01 -3.73E-01 -3.66E-01 -3.65E-01 -3.05E-01
-2.26E-01
ene: -2.16E-01 -4.90E-02 6.98E-02 1.21E-01 1.47E-01 2.16E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1122
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7026E-01 -3.9378E-01 -3.8621E-01 -3.7340E-01 -3.6645E-01 -3.6451E-01
-3.0492E-01 -2.2577E-01 -2.1571E-01 -4.9048E-02 6.9762E-02 1.2123E-01
1.4720E-01 2.1585E-01 2.4433E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.85E-04 2.45E-05 2.12E-05 1.56E-05 1.80E-06 2.00E-05 2.99E-05
2.67E-05
res: 1.94E-04 9.97E-06 1.21E-05 1.66E-05 2.93E-05 6.26E-06 3.05E-05
ene: -7.67E-01 -3.87E-01 -3.82E-01 -3.73E-01 -3.68E-01 -3.57E-01 -3.14E-01
-2.61E-01
ene: -2.08E-01 -1.84E-02 7.45E-02 1.60E-01 1.70E-01 2.03E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1128
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6697E-01 -3.8696E-01 -3.8228E-01 -3.7344E-01 -3.6813E-01 -3.5718E-01
-3.1433E-01 -2.6080E-01 -2.0847E-01 -1.8406E-02 7.4468E-02 1.6034E-01
1.7045E-01 2.0273E-01 2.2658E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.80E-04 1.98E-05 2.43E-05 1.55E-05 2.87E-06 2.31E-05 2.75E-05
2.32E-05
res: 1.89E-04 7.55E-06 1.06E-05 8.83E-06 2.90E-05 7.81E-06 2.12E-05
ene: -7.66E-01 -3.86E-01 -3.78E-01 -3.74E-01 -3.70E-01 -3.54E-01 -3.13E-01
-2.75E-01
ene: -2.07E-01 -8.55E-03 8.56E-02 1.37E-01 1.76E-01 2.31E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1134
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6617E-01 -3.8629E-01 -3.7795E-01 -3.7407E-01 -3.7029E-01 -3.5383E-01
-3.1301E-01 -2.7525E-01 -2.0672E-01 -8.5472E-03 8.5563E-02 1.3673E-01
1.7633E-01 2.3129E-01 2.3643E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.00E-04 2.34E-05 1.95E-05 3.34E-05 1.38E-06 7.64E-06 1.10E-04
1.23E-04
res: 2.61E-05 4.58E-05 4.40E-05 4.20E-05 1.35E-05 1.91E-05 2.72E-05
ene: -7.78E-01 -4.00E-01 -3.93E-01 -3.76E-01 -3.68E-01 -3.67E-01 -2.65E-01
-2.31E-01
ene: -2.03E-01 -8.70E-02 5.60E-02 8.05E-02 1.63E-01 1.86E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1140
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7778E-01 -3.9966E-01 -3.9256E-01 -3.7615E-01 -3.6753E-01 -3.6707E-01
-2.6505E-01 -2.3087E-01 -2.0297E-01 -8.6962E-02 5.5990E-02 8.0537E-02
1.6270E-01 1.8574E-01 2.0240E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.87E-04 2.16E-05 2.33E-05 2.46E-05 7.36E-07 1.08E-05 4.75E-05
6.22E-05
res: 1.58E-04 2.52E-05 2.16E-05 3.81E-05 1.97E-05 1.71E-05 2.62E-05
ene: -7.71E-01 -3.91E-01 -3.89E-01 -3.77E-01 -3.67E-01 -3.64E-01 -2.89E-01
-2.41E-01
ene: -2.16E-01 -5.49E-02 1.08E-01 1.13E-01 1.35E-01 1.98E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1146
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7116E-01 -3.9124E-01 -3.8877E-01 -3.7662E-01 -3.6687E-01 -3.6419E-01
-2.8888E-01 -2.4080E-01 -2.1603E-01 -5.4867E-02 1.0796E-01 1.1273E-01
1.3546E-01 1.9812E-01 2.2486E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.05E-04 2.10E-05 1.93E-05 5.19E-05 2.60E-06 7.80E-07 1.58E-04
3.63E-05
res: 2.30E-05 5.81E-05 5.77E-05 5.48E-05 2.51E-05 3.99E-05 5.00E-06
ene: -7.85E-01 -4.01E-01 -3.99E-01 -3.76E-01 -3.68E-01 -3.67E-01 -2.66E-01
-2.01E-01
ene: -1.84E-01 -1.15E-01 1.24E-02 5.21E-02 1.44E-01 1.71E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1152
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8502E-01 -4.0140E-01 -3.9877E-01 -3.7590E-01 -3.6773E-01 -3.6744E-01
-2.6619E-01 -2.0078E-01 -1.8381E-01 -1.1537E-01 1.2403E-02 5.2080E-02
1.4360E-01 1.7134E-01 2.5911E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4001E+00 at reduced coord. 0.7500 0.4250 0.9750
, Minimum= 4.2745E-08 at reduced coord. 0.3250 0.6500 0.5083
ETOT 3 -77.968361818887 1.697E-04 2.054E-04 1.822E+01 8.904E-02
9.523E-02
scprqt: <Vxc>= -1.5604236E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.685 0.332
-0.171E-01
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.00E-05 6.64E-06 6.34E-06 9.11E-06 5.37E-07 2.52E-07 3.58E-05
9.37E-06
res: 6.83E-06 9.05E-06 1.31E-05 1.27E-05 5.39E-06 9.81E-06 2.06E-06
ene: -7.94E-01 -4.03E-01 -4.02E-01 -3.77E-01 -3.68E-01 -3.68E-01 -2.75E-01
-1.93E-01
ene: -1.86E-01 -1.28E-01 -9.94E-04 4.43E-02 1.34E-01 1.65E-01 2.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1158
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9366E-01 -4.0301E-01 -4.0201E-01 -3.7732E-01 -3.6806E-01 -3.6791E-01
-2.7536E-01 -1.9275E-01 -1.8580E-01 -1.2802E-01 -9.9367E-04 4.4306E-02
1.3366E-01 1.6521E-01 2.8800E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.93E-05 7.22E-06 6.09E-06 6.38E-06 1.49E-06 2.15E-07 3.09E-05
1.75E-05
res: 6.81E-06 1.04E-05 1.13E-05 1.09E-05 5.72E-06 3.70E-06 6.96E-06
ene: -7.87E-01 -4.03E-01 -3.96E-01 -3.77E-01 -3.68E-01 -3.68E-01 -2.67E-01
-2.32E-01
ene: -2.01E-01 -1.01E-01 3.66E-02 6.78E-02 1.62E-01 1.78E-01 2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1164
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8739E-01 -4.0283E-01 -3.9631E-01 -3.7714E-01 -3.6821E-01 -3.6809E-01
-2.6686E-01 -2.3170E-01 -2.0104E-01 -1.0092E-01 3.6617E-02 6.7807E-02
1.6174E-01 1.7839E-01 2.0459E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.95E-05 6.84E-06 6.37E-06 7.05E-06 1.15E-06 2.94E-07 3.40E-05
1.30E-05
res: 8.19E-06 1.04E-05 1.15E-05 1.16E-05 6.45E-06 5.66E-06 4.31E-06
ene: -7.89E-01 -4.03E-01 -3.98E-01 -3.77E-01 -3.68E-01 -3.68E-01 -2.67E-01
-2.25E-01
ene: -1.99E-01 -1.06E-01 2.84E-02 6.22E-02 1.57E-01 1.77E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1170
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8881E-01 -4.0296E-01 -3.9775E-01 -3.7713E-01 -3.6830E-01 -3.6814E-01
-2.6693E-01 -2.2521E-01 -1.9881E-01 -1.0618E-01 2.8404E-02 6.2233E-02
1.5708E-01 1.7739E-01 2.1658E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.72E-05 8.38E-06 5.68E-06 2.89E-06 1.19E-07 2.27E-06 1.45E-05
3.12E-05
res: 6.38E-06 8.32E-06 4.81E-06 5.53E-06 1.06E-05 4.94E-06 4.49E-06
ene: -7.79E-01 -3.98E-01 -3.89E-01 -3.75E-01 -3.67E-01 -3.66E-01 -2.99E-01
-2.30E-01
ene: -2.20E-01 -6.45E-02 7.32E-02 1.03E-01 1.34E-01 2.10E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1176
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7929E-01 -3.9828E-01 -3.8898E-01 -3.7544E-01 -3.6730E-01 -3.6636E-01
-2.9945E-01 -2.2959E-01 -2.2050E-01 -6.4546E-02 7.3183E-02 1.0273E-01
1.3424E-01 2.1015E-01 2.3200E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.77E-05 7.88E-06 5.97E-06 3.83E-06 2.61E-07 2.05E-06 1.57E-05
2.85E-05
res: 1.00E-05 9.04E-06 9.67E-06 3.98E-06 8.08E-06 6.00E-06 4.59E-06
ene: -7.81E-01 -3.99E-01 -3.91E-01 -3.77E-01 -3.68E-01 -3.67E-01 -2.88E-01
-2.34E-01
ene: -2.19E-01 -7.25E-02 7.76E-02 9.58E-02 1.35E-01 2.04E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1182
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8078E-01 -3.9887E-01 -3.9066E-01 -3.7664E-01 -3.6771E-01 -3.6662E-01
-2.8849E-01 -2.3398E-01 -2.1900E-01 -7.2489E-02 7.7618E-02 9.5755E-02
1.3489E-01 2.0373E-01 2.1876E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.79E-05 7.01E-06 6.64E-06 4.54E-06 2.03E-07 1.99E-06 1.69E-05
2.38E-05
res: 1.51E-05 9.56E-06 1.01E-05 7.79E-06 5.80E-06 6.28E-06 4.12E-06
ene: -7.82E-01 -3.98E-01 -3.92E-01 -3.77E-01 -3.68E-01 -3.67E-01 -2.80E-01
-2.38E-01
ene: -2.20E-01 -7.62E-02 7.69E-02 9.52E-02 1.47E-01 1.96E-01 2.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1188
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8160E-01 -3.9839E-01 -3.9218E-01 -3.7734E-01 -3.6794E-01 -3.6665E-01
-2.7991E-01 -2.3809E-01 -2.2048E-01 -7.6154E-02 7.6861E-02 9.5157E-02
1.4670E-01 1.9646E-01 2.0808E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.68E-05 8.89E-06 5.37E-06 7.27E-07 8.07E-08 1.73E-06 1.34E-05
5.99E-06
res: 3.01E-05 7.39E-06 1.34E-06 8.41E-06 1.11E-06 7.89E-06 4.52E-06
ene: -7.76E-01 -3.95E-01 -3.86E-01 -3.70E-01 -3.66E-01 -3.64E-01 -3.27E-01
-2.30E-01
ene: -2.21E-01 -3.28E-02 3.52E-02 1.47E-01 1.86E-01 1.91E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1194
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7558E-01 -3.9488E-01 -3.8590E-01 -3.6953E-01 -3.6613E-01 -3.6386E-01
-3.2709E-01 -2.2953E-01 -2.2124E-01 -3.2758E-02 3.5177E-02 1.4674E-01
1.8588E-01 1.9098E-01 2.1642E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.66E-05 8.67E-06 5.34E-06 1.16E-06 2.16E-07 2.29E-06 1.33E-05
8.47E-06
res: 2.85E-05 7.47E-06 2.00E-06 8.62E-06 4.33E-06 6.85E-06 2.33E-06
ene: -7.76E-01 -3.94E-01 -3.86E-01 -3.71E-01 -3.67E-01 -3.63E-01 -3.24E-01
-2.35E-01
ene: -2.20E-01 -3.42E-02 4.40E-02 1.44E-01 1.75E-01 2.01E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1200
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7560E-01 -3.9400E-01 -3.8615E-01 -3.7060E-01 -3.6684E-01 -3.6326E-01
-3.2394E-01 -2.3542E-01 -2.2003E-01 -3.4164E-02 4.3999E-02 1.4447E-01
1.7508E-01 2.0146E-01 2.2669E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.64E-05 8.07E-06 5.49E-06 2.51E-06 3.19E-07 2.94E-06 1.30E-05
1.15E-05
res: 2.83E-05 7.73E-06 3.68E-06 9.01E-06 6.30E-06 5.70E-06 5.47E-06
ene: -7.76E-01 -3.92E-01 -3.87E-01 -3.74E-01 -3.67E-01 -3.62E-01 -3.16E-01
-2.48E-01
ene: -2.19E-01 -3.66E-02 6.64E-02 1.40E-01 1.63E-01 2.08E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1206
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7566E-01 -3.9170E-01 -3.8662E-01 -3.7383E-01 -3.6736E-01 -3.6236E-01
-3.1595E-01 -2.4774E-01 -2.1918E-01 -3.6551E-02 6.6371E-02 1.4028E-01
1.6297E-01 2.0751E-01 2.2882E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.60E-05 6.96E-06 5.99E-06 3.70E-06 3.06E-07 3.21E-06 1.29E-05
1.21E-05
res: 2.83E-05 7.94E-06 5.81E-06 9.82E-06 5.27E-06 4.01E-06 5.13E-06
ene: -7.76E-01 -3.89E-01 -3.87E-01 -3.77E-01 -3.67E-01 -3.62E-01 -3.08E-01
-2.59E-01
ene: -2.19E-01 -3.80E-02 9.24E-02 1.37E-01 1.50E-01 1.88E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1212
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7571E-01 -3.8941E-01 -3.8662E-01 -3.7723E-01 -3.6749E-01 -3.6177E-01
-3.0761E-01 -2.5906E-01 -2.1898E-01 -3.7983E-02 9.2390E-02 1.3668E-01
1.4963E-01 1.8848E-01 2.3050E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.67E-05 8.45E-06 5.63E-06 2.46E-06 3.09E-07 2.23E-06 1.35E-05
1.35E-05
res: 2.52E-05 7.83E-06 2.80E-06 7.51E-06 9.46E-06 5.93E-06 4.87E-06
ene: -7.77E-01 -3.96E-01 -3.88E-01 -3.74E-01 -3.67E-01 -3.65E-01 -3.09E-01
-2.32E-01
ene: -2.23E-01 -5.21E-02 6.75E-02 1.19E-01 1.45E-01 2.14E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1218
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7746E-01 -3.9580E-01 -3.8773E-01 -3.7422E-01 -3.6706E-01 -3.6520E-01
-3.0915E-01 -2.3223E-01 -2.2263E-01 -5.2122E-02 6.7471E-02 1.1867E-01
1.4509E-01 2.1376E-01 2.4273E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.57E-05 6.91E-06 5.27E-06 2.81E-06 3.88E-07 3.96E-06 1.27E-05
1.15E-05
res: 2.77E-05 7.70E-06 5.21E-06 6.74E-06 8.45E-06 1.36E-06 6.44E-06
ene: -7.74E-01 -3.89E-01 -3.84E-01 -3.74E-01 -3.69E-01 -3.58E-01 -3.19E-01
-2.66E-01
ene: -2.16E-01 -2.12E-02 7.15E-02 1.57E-01 1.67E-01 2.01E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1224
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7424E-01 -3.8860E-01 -3.8360E-01 -3.7432E-01 -3.6874E-01 -3.5813E-01
-3.1878E-01 -2.6616E-01 -2.1620E-01 -2.1151E-02 7.1520E-02 1.5736E-01
1.6721E-01 2.0141E-01 2.2422E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.45E-05 6.34E-06 4.42E-06 3.40E-06 5.33E-07 4.36E-06 1.24E-05
1.25E-05
res: 2.62E-05 7.87E-06 7.28E-06 1.93E-06 9.88E-06 2.04E-06 1.23E-05
ene: -7.73E-01 -3.88E-01 -3.79E-01 -3.75E-01 -3.71E-01 -3.55E-01 -3.18E-01
-2.80E-01
ene: -2.15E-01 -1.12E-02 8.23E-02 1.34E-01 1.72E-01 2.30E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1230
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7345E-01 -3.8784E-01 -3.7901E-01 -3.7500E-01 -3.7103E-01 -3.5481E-01
-3.1782E-01 -2.8018E-01 -2.1460E-01 -1.1214E-02 8.2285E-02 1.3438E-01
1.7241E-01 2.2986E-01 2.3415E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.88E-05 7.25E-06 6.23E-06 5.37E-06 3.22E-07 1.68E-06 2.34E-05
2.45E-05
res: 8.26E-06 1.01E-05 1.07E-05 9.58E-06 3.87E-06 6.03E-06 6.62E-06
ene: -7.85E-01 -4.02E-01 -3.94E-01 -3.77E-01 -3.68E-01 -3.68E-01 -2.70E-01
-2.37E-01
ene: -2.09E-01 -9.07E-02 5.30E-02 7.90E-02 1.61E-01 1.84E-01 2.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1236
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8483E-01 -4.0158E-01 -3.9424E-01 -3.7721E-01 -3.6814E-01 -3.6766E-01
-2.7028E-01 -2.3675E-01 -2.0919E-01 -9.0657E-02 5.3046E-02 7.8951E-02
1.6080E-01 1.8356E-01 2.0045E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.68E-05 6.76E-06 6.92E-06 4.07E-06 2.54E-07 2.34E-06 1.42E-05
1.39E-05
res: 2.73E-05 8.75E-06 7.65E-06 9.59E-06 6.72E-06 3.11E-06 6.47E-06
ene: -7.78E-01 -3.93E-01 -3.90E-01 -3.78E-01 -3.67E-01 -3.65E-01 -2.93E-01
-2.47E-01
ene: -2.23E-01 -5.81E-02 1.05E-01 1.10E-01 1.33E-01 1.96E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1242
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7834E-01 -3.9309E-01 -3.9043E-01 -3.7758E-01 -3.6744E-01 -3.6489E-01
-2.9324E-01 -2.4689E-01 -2.2278E-01 -5.8140E-02 1.0531E-01 1.1026E-01
1.3306E-01 1.9627E-01 2.2253E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.99E-05 6.65E-06 6.40E-06 8.43E-06 7.00E-07 2.48E-07 3.58E-05
1.00E-05
res: 7.84E-06 9.85E-06 1.24E-05 1.24E-05 5.77E-06 8.62E-06 2.68E-06
ene: -7.92E-01 -4.03E-01 -4.00E-01 -3.77E-01 -3.68E-01 -3.68E-01 -2.72E-01
-2.06E-01
ene: -1.90E-01 -1.19E-01 9.47E-03 5.04E-02 1.42E-01 1.70E-01 2.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1248
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9194E-01 -4.0320E-01 -4.0050E-01 -3.7716E-01 -3.6830E-01 -3.6802E-01
-2.7175E-01 -2.0646E-01 -1.9037E-01 -1.1915E-01 9.4660E-03 5.0359E-02
1.4187E-01 1.6961E-01 2.5677E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3976E+00 at reduced coord. 0.7500 0.4250 0.9750
, Minimum= 3.4670E-08 at reduced coord. 0.3250 0.6500 0.5083
ETOT 4 -77.969548496308 -1.187E-03 3.578E-05 4.915E-01 4.074E-02
5.449E-02
scprqt: <Vxc>= -1.5505941E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.885 0.127
-0.103E-02 -0.114E-01
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.78E-06 1.18E-07 9.99E-08 6.15E-08 1.55E-08 3.45E-09 4.16E-07
3.16E-07
res: 1.15E-07 1.29E-06 2.28E-07 1.73E-07 1.05E-07 3.36E-07 8.60E-08
ene: -7.92E-01 -4.02E-01 -4.01E-01 -3.76E-01 -3.67E-01 -3.67E-01 -2.74E-01
-1.91E-01
ene: -1.84E-01 -1.26E-01 2.15E-04 4.53E-02 1.35E-01 1.66E-01 2.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1254
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9161E-01 -4.0192E-01 -4.0092E-01 -3.7640E-01 -3.6711E-01 -3.6696E-01
-2.7399E-01 -1.9094E-01 -1.8396E-01 -1.2599E-01 2.1510E-04 4.5256E-02
1.3458E-01 1.6633E-01 2.8909E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.74E-06 1.38E-07 9.27E-08 7.28E-08 2.27E-08 4.24E-09 3.16E-07
8.06E-07
res: 1.28E-07 9.05E-07 3.50E-07 1.26E-07 1.05E-07 2.16E-07 3.35E-07
ene: -7.85E-01 -4.02E-01 -3.95E-01 -3.76E-01 -3.67E-01 -3.67E-01 -2.66E-01
-2.30E-01
ene: -1.99E-01 -9.89E-02 3.79E-02 6.87E-02 1.63E-01 1.79E-01 2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1260
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8531E-01 -4.0173E-01 -3.9524E-01 -3.7618E-01 -3.6728E-01 -3.6713E-01
-2.6551E-01 -2.3001E-01 -1.9924E-01 -9.8946E-02 3.7894E-02 6.8737E-02
1.6271E-01 1.7948E-01 2.0586E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.74E-06 1.27E-07 9.97E-08 7.10E-08 2.03E-08 5.88E-09 3.64E-07
6.73E-07
res: 1.57E-07 9.57E-07 3.24E-07 1.37E-07 1.34E-07 2.45E-07 2.05E-07
ene: -7.87E-01 -4.02E-01 -3.97E-01 -3.76E-01 -3.67E-01 -3.67E-01 -2.66E-01
-2.23E-01
ene: -1.97E-01 -1.04E-01 2.97E-02 6.32E-02 1.58E-01 1.78E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1266
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8673E-01 -4.0186E-01 -3.9668E-01 -3.7618E-01 -3.6736E-01 -3.6718E-01
-2.6558E-01 -2.2350E-01 -1.9701E-01 -1.0419E-01 2.9678E-02 6.3167E-02
1.5803E-01 1.7847E-01 2.1781E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.64E-06 1.67E-07 7.91E-08 8.07E-08 5.79E-09 3.12E-08 3.96E-07
1.01E-06
res: 1.16E-07 5.77E-07 3.55E-07 1.99E-07 4.13E-07 2.25E-07 2.31E-07
ene: -7.77E-01 -3.97E-01 -3.88E-01 -3.74E-01 -3.66E-01 -3.65E-01 -2.98E-01
-2.28E-01
ene: -2.19E-01 -6.27E-02 7.44E-02 1.04E-01 1.35E-01 2.11E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1272
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7717E-01 -3.9718E-01 -3.8794E-01 -3.7444E-01 -3.6632E-01 -3.6544E-01
-2.9811E-01 -2.2797E-01 -2.1873E-01 -6.2737E-02 7.4371E-02 1.0400E-01
1.3545E-01 2.1113E-01 2.3305E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.64E-06 1.59E-07 8.73E-08 7.93E-08 7.83E-09 2.87E-08 3.53E-07
8.92E-07
res: 2.42E-07 6.40E-07 3.70E-07 1.18E-07 3.65E-07 2.27E-07 2.34E-07
ene: -7.79E-01 -3.98E-01 -3.90E-01 -3.76E-01 -3.67E-01 -3.66E-01 -2.87E-01
-2.32E-01
ene: -2.17E-01 -7.06E-02 7.88E-02 9.68E-02 1.36E-01 2.05E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1278
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7866E-01 -3.9777E-01 -3.8961E-01 -3.7565E-01 -3.6674E-01 -3.6569E-01
-2.8714E-01 -2.3236E-01 -2.1726E-01 -7.0636E-02 7.8827E-02 9.6832E-02
1.3623E-01 2.0473E-01 2.1984E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.60E-06 1.45E-07 1.02E-07 7.71E-08 8.05E-09 2.87E-08 2.93E-07
7.49E-07
res: 4.03E-07 6.67E-07 3.83E-07 8.66E-08 2.49E-07 1.83E-07 2.45E-07
ene: -7.79E-01 -3.97E-01 -3.91E-01 -3.76E-01 -3.67E-01 -3.66E-01 -2.79E-01
-2.36E-01
ene: -2.19E-01 -7.43E-02 7.82E-02 9.61E-02 1.48E-01 1.97E-01 2.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1284
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7950E-01 -3.9729E-01 -3.9113E-01 -3.7636E-01 -3.6697E-01 -3.6573E-01
-2.7856E-01 -2.3644E-01 -2.1876E-01 -7.4279E-02 7.8168E-02 9.6094E-02
1.4807E-01 1.9746E-01 2.0917E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.58E-06 1.67E-07 6.97E-08 3.98E-08 5.80E-09 6.08E-08 4.61E-07
9.97E-08
res: 1.04E-06 2.48E-07 6.96E-07 3.26E-07 1.33E-07 2.66E-07 1.15E-07
ene: -7.73E-01 -3.94E-01 -3.85E-01 -3.69E-01 -3.65E-01 -3.63E-01 -3.26E-01
-2.28E-01
ene: -2.20E-01 -3.12E-02 3.67E-02 1.48E-01 1.87E-01 1.92E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1290
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7344E-01 -3.9380E-01 -3.8489E-01 -3.6858E-01 -3.6515E-01 -3.6285E-01
-3.2579E-01 -2.2778E-01 -2.1958E-01 -3.1164E-02 3.6747E-02 1.4794E-01
1.8690E-01 1.9235E-01 2.1730E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.55E-06 1.65E-07 7.29E-08 5.48E-08 1.18E-08 5.24E-08 4.55E-07
1.82E-07
res: 9.88E-07 2.89E-07 6.14E-07 3.31E-07 2.20E-07 2.63E-07 9.42E-08
ene: -7.73E-01 -3.93E-01 -3.85E-01 -3.70E-01 -3.66E-01 -3.62E-01 -3.23E-01
-2.34E-01
ene: -2.18E-01 -3.25E-02 4.56E-02 1.46E-01 1.76E-01 2.03E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1296
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7347E-01 -3.9292E-01 -3.8514E-01 -3.6962E-01 -3.6587E-01 -3.6227E-01
-3.2263E-01 -2.3371E-01 -2.1834E-01 -3.2545E-02 4.5554E-02 1.4572E-01
1.7614E-01 2.0272E-01 2.2760E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.58E-06 1.57E-07 9.56E-08 7.37E-08 1.02E-08 4.96E-08 4.47E-07
2.38E-07
res: 1.01E-06 3.35E-07 4.56E-07 3.51E-07 2.35E-07 3.39E-07 4.29E-07
ene: -7.74E-01 -3.91E-01 -3.86E-01 -3.73E-01 -3.66E-01 -3.61E-01 -3.15E-01
-2.46E-01
ene: -2.17E-01 -3.49E-02 6.79E-02 1.42E-01 1.64E-01 2.09E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1302
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7353E-01 -3.9063E-01 -3.8559E-01 -3.7283E-01 -3.6640E-01 -3.6138E-01
-3.1462E-01 -2.4609E-01 -2.1748E-01 -3.4889E-02 6.7898E-02 1.4158E-01
1.6402E-01 2.0886E-01 2.2997E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.59E-06 1.25E-07 1.31E-07 7.38E-08 9.52E-09 4.99E-08 4.42E-07
2.73E-07
res: 1.04E-06 3.61E-07 2.79E-07 4.42E-07 1.85E-07 4.13E-07 3.16E-07
ene: -7.74E-01 -3.88E-01 -3.86E-01 -3.76E-01 -3.67E-01 -3.61E-01 -3.06E-01
-2.57E-01
ene: -2.17E-01 -3.63E-02 9.39E-02 1.38E-01 1.51E-01 1.90E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1308
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7357E-01 -3.8838E-01 -3.8555E-01 -3.7623E-01 -3.6654E-01 -3.6079E-01
-3.0627E-01 -2.5745E-01 -2.1727E-01 -3.6294E-02 9.3909E-02 1.3794E-01
1.5080E-01 1.8993E-01 2.3152E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.57E-06 1.67E-07 8.25E-08 7.91E-08 9.28E-09 3.75E-08 4.20E-07
3.92E-07
res: 7.66E-07 4.77E-07 4.36E-07 2.47E-07 3.44E-07 3.34E-07 4.25E-07
ene: -7.75E-01 -3.95E-01 -3.87E-01 -3.73E-01 -3.66E-01 -3.64E-01 -3.08E-01
-2.31E-01
ene: -2.21E-01 -5.04E-02 6.88E-02 1.20E-01 1.46E-01 2.15E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1314
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7534E-01 -3.9471E-01 -3.8670E-01 -3.7322E-01 -3.6610E-01 -3.6425E-01
-3.0783E-01 -2.3055E-01 -2.2093E-01 -5.0380E-02 6.8826E-02 1.1998E-01
1.4618E-01 2.1480E-01 2.4382E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.58E-06 1.31E-07 1.04E-07 7.35E-08 1.16E-08 5.52E-08 4.91E-07
2.54E-07
res: 1.09E-06 1.93E-07 3.93E-07 3.84E-07 4.87E-07 2.34E-07 9.11E-07
ene: -7.72E-01 -3.88E-01 -3.83E-01 -3.73E-01 -3.68E-01 -3.57E-01 -3.17E-01
-2.65E-01
ene: -2.14E-01 -1.96E-02 7.31E-02 1.59E-01 1.69E-01 2.03E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1320
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7209E-01 -3.8758E-01 -3.8257E-01 -3.7331E-01 -3.6778E-01 -3.5714E-01
-3.1744E-01 -2.6457E-01 -2.1448E-01 -1.9561E-02 7.3144E-02 1.5876E-01
1.6857E-01 2.0258E-01 2.2534E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.52E-06 1.25E-07 9.01E-08 8.32E-08 1.12E-08 4.92E-08 5.53E-07
2.90E-07
res: 1.11E-06 1.20E-07 2.30E-07 4.55E-07 7.10E-07 9.87E-08 2.22E-06
ene: -7.71E-01 -3.87E-01 -3.78E-01 -3.74E-01 -3.70E-01 -3.54E-01 -3.16E-01
-2.79E-01
ene: -2.13E-01 -9.66E-03 8.39E-02 1.36E-01 1.74E-01 2.31E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1326
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7131E-01 -3.8684E-01 -3.7799E-01 -3.7399E-01 -3.7005E-01 -3.5382E-01
-3.1646E-01 -2.7862E-01 -2.1286E-01 -9.6610E-03 8.3896E-02 1.3606E-01
1.7365E-01 2.3102E-01 2.3529E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.69E-06 1.43E-07 9.41E-08 7.55E-08 7.69E-09 2.35E-08 2.64E-07
9.08E-07
res: 1.69E-07 8.01E-07 3.72E-07 1.03E-07 1.49E-07 2.48E-07 3.15E-07
ene: -7.83E-01 -4.00E-01 -3.93E-01 -3.76E-01 -3.67E-01 -3.67E-01 -2.69E-01
-2.35E-01
ene: -2.07E-01 -8.87E-02 5.43E-02 7.99E-02 1.62E-01 1.85E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1332
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8274E-01 -4.0048E-01 -3.9318E-01 -3.7624E-01 -3.6718E-01 -3.6674E-01
-2.6894E-01 -2.3508E-01 -2.0742E-01 -8.8723E-02 5.4333E-02 7.9877E-02
1.6199E-01 1.8461E-01 2.0160E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.56E-06 1.56E-07 1.08E-07 7.46E-08 9.33E-09 3.82E-08 3.81E-07
3.32E-07
res: 8.69E-07 5.25E-07 2.90E-07 2.67E-07 2.81E-07 2.94E-07 2.88E-07
ene: -7.76E-01 -3.92E-01 -3.89E-01 -3.77E-01 -3.66E-01 -3.64E-01 -2.92E-01
-2.45E-01
ene: -2.21E-01 -5.63E-02 1.07E-01 1.11E-01 1.34E-01 1.98E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1338
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7622E-01 -3.9198E-01 -3.8939E-01 -3.7660E-01 -3.6648E-01 -3.6395E-01
-2.9190E-01 -2.4525E-01 -2.2110E-01 -5.6349E-02 1.0665E-01 1.1140E-01
1.3432E-01 1.9757E-01 2.2359E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.77E-06 1.18E-07 1.02E-07 6.55E-08 1.76E-08 4.08E-09 4.15E-07
4.68E-07
res: 1.44E-07 1.12E-06 2.70E-07 1.60E-07 1.20E-07 3.10E-07 1.11E-07
ene: -7.90E-01 -4.02E-01 -3.99E-01 -3.76E-01 -3.67E-01 -3.67E-01 -2.70E-01
-2.05E-01
ene: -1.89E-01 -1.17E-01 1.07E-02 5.13E-02 1.43E-01 1.71E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1344
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8988E-01 -4.0210E-01 -3.9942E-01 -3.7623E-01 -3.6735E-01 -3.6707E-01
-2.7039E-01 -2.0470E-01 -1.8854E-01 -1.1714E-01 1.0705E-02 5.1303E-02
1.4280E-01 1.7071E-01 2.5791E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3976E+00 at reduced coord. 0.7500 0.4250 0.9750
, Minimum= 3.5240E-08 at reduced coord. 0.3250 0.6500 0.5083
ETOT 5 -77.969553224269 -4.728E-06 2.220E-06 3.735E-01 6.568E-03
4.792E-02
scprqt: <Vxc>= -1.5516676E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 4.89296E+00 3.09694E+00 2.76811E+00 2.76811E+00 1.95015E+00
6-10 : 1.90998E+00 1.76246E+00 1.76246E+00 1.46347E+00 1.40712E+00
11-15: 1.40712E+00 1.37508E+00 1.33888E+00 1.33888E+00 1.26879E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.942 0.220 -0.100
-0.600E-01 -0.200E-02
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.32E-07 6.23E-08 5.97E-08 3.09E-08 8.24E-09 2.52E-09 3.23E-07
9.74E-08
res: 6.40E-08 3.76E-07 1.47E-07 6.64E-08 4.77E-08 8.53E-08 3.68E-08
ene: -7.93E-01 -4.02E-01 -4.01E-01 -3.77E-01 -3.67E-01 -3.67E-01 -2.74E-01
-1.92E-01
ene: -1.85E-01 -1.27E-01 8.32E-05 4.51E-02 1.34E-01 1.66E-01 2.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1350
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9260E-01 -4.0235E-01 -4.0135E-01 -3.7678E-01 -3.6744E-01 -3.6729E-01
-2.7441E-01 -1.9180E-01 -1.8485E-01 -1.2650E-01 8.3198E-05 4.5058E-02
1.3441E-01 1.6616E-01 2.8891E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.16E-07 7.33E-08 5.66E-08 2.81E-08 1.39E-08 2.36E-09 2.73E-07
1.53E-07
res: 6.15E-08 4.04E-07 1.78E-07 5.66E-08 5.40E-08 5.61E-08 1.05E-07
ene: -7.86E-01 -4.02E-01 -3.96E-01 -3.77E-01 -3.68E-01 -3.67E-01 -2.66E-01
-2.31E-01
ene: -2.00E-01 -9.93E-02 3.77E-02 6.85E-02 1.63E-01 1.79E-01 2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1356
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8632E-01 -4.0216E-01 -3.9567E-01 -3.7654E-01 -3.6761E-01 -3.6746E-01
-2.6602E-01 -2.3080E-01 -2.0010E-01 -9.9345E-02 3.7705E-02 6.8547E-02
1.6255E-01 1.7935E-01 2.0565E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.19E-07 6.87E-08 5.92E-08 2.81E-08 1.20E-08 3.41E-09 2.93E-07
1.14E-07
res: 8.41E-08 4.04E-07 1.74E-07 5.85E-08 6.10E-08 5.89E-08 7.60E-08
ene: -7.88E-01 -4.02E-01 -3.97E-01 -3.77E-01 -3.68E-01 -3.68E-01 -2.66E-01
-2.24E-01
ene: -1.98E-01 -1.05E-01 2.95E-02 6.30E-02 1.58E-01 1.78E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1362
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8773E-01 -4.0228E-01 -3.9711E-01 -3.7654E-01 -3.6769E-01 -3.6751E-01
-2.6606E-01 -2.2431E-01 -1.9788E-01 -1.0462E-01 2.9497E-02 6.2970E-02
1.5785E-01 1.7834E-01 2.1762E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 9.04E-08 7.65E-08 5.24E-08 2.76E-08 1.38E-09 1.91E-08 1.77E-07
1.97E-07
res: 5.44E-08 3.36E-07 1.05E-07 1.17E-07 1.20E-07 8.15E-08 7.52E-08
ene: -7.78E-01 -3.98E-01 -3.88E-01 -3.75E-01 -3.67E-01 -3.66E-01 -2.99E-01
-2.29E-01
ene: -2.20E-01 -6.30E-02 7.42E-02 1.04E-01 1.35E-01 2.11E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1368
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7820E-01 -3.9761E-01 -3.8837E-01 -3.7478E-01 -3.6665E-01 -3.6577E-01
-2.9872E-01 -2.2875E-01 -2.1957E-01 -6.2955E-02 7.4182E-02 1.0395E-01
1.3520E-01 2.1089E-01 2.3290E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 9.33E-08 7.74E-08 5.41E-08 2.65E-08 3.20E-09 1.74E-08 1.80E-07
1.99E-07
res: 7.91E-08 3.64E-07 1.50E-07 5.15E-08 1.27E-07 8.18E-08 6.48E-08
ene: -7.80E-01 -3.98E-01 -3.90E-01 -3.76E-01 -3.67E-01 -3.66E-01 -2.88E-01
-2.33E-01
ene: -2.18E-01 -7.09E-02 7.86E-02 9.68E-02 1.36E-01 2.04E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1374
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7968E-01 -3.9820E-01 -3.9004E-01 -3.7599E-01 -3.6707E-01 -3.6602E-01
-2.8774E-01 -2.3312E-01 -2.1808E-01 -7.0893E-02 7.8573E-02 9.6774E-02
1.3604E-01 2.0449E-01 2.1969E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 9.24E-08 7.54E-08 5.70E-08 2.42E-08 3.94E-09 1.76E-08 1.79E-07
1.76E-07
res: 1.24E-07 3.77E-07 1.82E-07 4.54E-08 1.07E-07 7.69E-08 6.47E-08
ene: -7.81E-01 -3.98E-01 -3.92E-01 -3.77E-01 -3.67E-01 -3.66E-01 -2.79E-01
-2.37E-01
ene: -2.20E-01 -7.46E-02 7.79E-02 9.59E-02 1.48E-01 1.97E-01 2.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1380
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8051E-01 -3.9772E-01 -3.9156E-01 -3.7671E-01 -3.6730E-01 -3.6605E-01
-2.7915E-01 -2.3722E-01 -2.1957E-01 -7.4556E-02 7.7940E-02 9.5936E-02
1.4792E-01 1.9725E-01 2.0903E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 7.76E-08 7.20E-08 5.01E-08 1.55E-08 1.03E-09 2.01E-08 1.85E-07
5.17E-08
res: 1.48E-07 2.20E-07 1.93E-07 1.43E-07 6.09E-08 1.51E-07 2.72E-08
ene: -7.74E-01 -3.94E-01 -3.85E-01 -3.69E-01 -3.65E-01 -3.63E-01 -3.26E-01
-2.29E-01
ene: -2.20E-01 -3.12E-02 3.66E-02 1.48E-01 1.87E-01 1.92E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1386
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7448E-01 -3.9423E-01 -3.8531E-01 -3.6890E-01 -3.6547E-01 -3.6318E-01
-3.2640E-01 -2.2860E-01 -2.2043E-01 -3.1233E-02 3.6586E-02 1.4769E-01
1.8675E-01 1.9221E-01 2.1711E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 7.46E-08 7.02E-08 5.00E-08 1.91E-08 3.61E-09 2.05E-08 1.83E-07
8.77E-08
res: 1.25E-07 2.29E-07 1.87E-07 1.54E-07 8.17E-08 1.27E-07 3.03E-08
ene: -7.75E-01 -3.93E-01 -3.86E-01 -3.70E-01 -3.66E-01 -3.63E-01 -3.23E-01
-2.35E-01
ene: -2.19E-01 -3.26E-02 4.54E-02 1.45E-01 1.76E-01 2.03E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1392
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7450E-01 -3.9335E-01 -3.8556E-01 -3.6995E-01 -3.6619E-01 -3.6260E-01
-3.2325E-01 -2.3452E-01 -2.1920E-01 -3.2628E-02 4.5401E-02 1.4547E-01
1.7597E-01 2.0255E-01 2.2746E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 7.91E-08 6.83E-08 5.16E-08 2.62E-08 6.03E-09 2.28E-08 1.78E-07
1.53E-07
res: 1.32E-07 2.52E-07 1.77E-07 1.73E-07 8.00E-08 1.20E-07 1.65E-07
ene: -7.75E-01 -3.91E-01 -3.86E-01 -3.73E-01 -3.67E-01 -3.62E-01 -3.15E-01
-2.47E-01
ene: -2.18E-01 -3.50E-02 6.78E-02 1.41E-01 1.64E-01 2.09E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1398
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7456E-01 -3.9106E-01 -3.8600E-01 -3.7317E-01 -3.6672E-01 -3.6172E-01
-3.1524E-01 -2.4686E-01 -2.1834E-01 -3.4995E-02 6.7760E-02 1.4133E-01
1.6383E-01 2.0874E-01 2.2980E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 8.05E-08 5.92E-08 6.07E-08 2.87E-08 6.26E-09 2.41E-08 1.71E-07
1.75E-07
res: 1.39E-07 2.67E-07 1.69E-07 1.67E-07 7.45E-08 1.08E-07 1.05E-07
ene: -7.75E-01 -3.89E-01 -3.86E-01 -3.77E-01 -3.67E-01 -3.61E-01 -3.07E-01
-2.58E-01
ene: -2.18E-01 -3.64E-02 9.38E-02 1.38E-01 1.51E-01 1.90E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1404
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7460E-01 -3.8881E-01 -3.8596E-01 -3.7658E-01 -3.6687E-01 -3.6113E-01
-3.0689E-01 -2.5819E-01 -2.1813E-01 -3.6415E-02 9.3792E-02 1.3760E-01
1.5070E-01 1.8986E-01 2.3125E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 8.05E-08 7.28E-08 5.24E-08 2.68E-08 4.09E-09 1.93E-08 1.73E-07
1.24E-07
res: 1.28E-07 2.92E-07 1.29E-07 1.62E-07 9.54E-08 1.03E-07 2.00E-07
ene: -7.76E-01 -3.95E-01 -3.87E-01 -3.74E-01 -3.66E-01 -3.65E-01 -3.08E-01
-2.31E-01
ene: -2.22E-01 -5.05E-02 6.87E-02 1.20E-01 1.46E-01 2.15E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1410
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7637E-01 -3.9514E-01 -3.8713E-01 -3.7356E-01 -3.6642E-01 -3.6458E-01
-3.0843E-01 -2.3135E-01 -2.2175E-01 -5.0544E-02 6.8683E-02 1.1985E-01
1.4593E-01 2.1457E-01 2.4371E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 7.64E-08 5.94E-08 4.69E-08 2.78E-08 5.61E-09 2.37E-08 1.87E-07
1.79E-07
res: 1.13E-07 2.18E-07 2.08E-07 1.69E-07 1.67E-07 5.86E-08 2.13E-07
ene: -7.73E-01 -3.88E-01 -3.83E-01 -3.74E-01 -3.68E-01 -3.57E-01 -3.18E-01
-2.65E-01
ene: -2.15E-01 -1.96E-02 7.30E-02 1.59E-01 1.68E-01 2.03E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1416
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7313E-01 -3.8801E-01 -3.8295E-01 -3.7366E-01 -3.6810E-01 -3.5748E-01
-3.1808E-01 -2.6528E-01 -2.1537E-01 -1.9620E-02 7.3007E-02 1.5853E-01
1.6829E-01 2.0254E-01 2.2510E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 6.74E-08 5.71E-08 3.54E-08 3.24E-08 4.95E-09 1.95E-08 1.89E-07
2.07E-07
res: 9.85E-08 2.04E-07 2.07E-07 1.38E-07 1.38E-07 5.15E-08 1.78E-06
ene: -7.72E-01 -3.87E-01 -3.78E-01 -3.74E-01 -3.70E-01 -3.54E-01 -3.17E-01
-2.79E-01
ene: -2.14E-01 -9.70E-03 8.38E-02 1.36E-01 1.73E-01 2.31E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1422
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7234E-01 -3.8727E-01 -3.7835E-01 -3.7435E-01 -3.7038E-01 -3.5416E-01
-3.1714E-01 -2.7929E-01 -2.1377E-01 -9.6975E-03 8.3765E-02 1.3603E-01
1.7313E-01 2.3102E-01 2.3506E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.07E-07 7.47E-08 5.66E-08 2.64E-08 3.83E-09 1.47E-08 2.25E-07
1.81E-07
res: 8.04E-08 3.99E-07 1.81E-07 5.05E-08 5.62E-08 8.01E-08 8.41E-08
ene: -7.84E-01 -4.01E-01 -3.94E-01 -3.77E-01 -3.68E-01 -3.67E-01 -2.69E-01
-2.36E-01
ene: -2.08E-01 -8.91E-02 5.41E-02 7.97E-02 1.62E-01 1.84E-01 2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1428
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8375E-01 -4.0091E-01 -3.9361E-01 -3.7659E-01 -3.6750E-01 -3.6706E-01
-2.6950E-01 -2.3585E-01 -2.0827E-01 -8.9071E-02 5.4128E-02 7.9700E-02
1.6190E-01 1.8438E-01 2.0142E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 8.33E-08 7.64E-08 5.58E-08 2.63E-08 5.80E-09 2.00E-08 1.68E-07
1.65E-07
res: 1.56E-07 3.25E-07 1.88E-07 9.06E-08 9.97E-08 7.21E-08 1.05E-07
ene: -7.77E-01 -3.92E-01 -3.90E-01 -3.77E-01 -3.67E-01 -3.64E-01 -2.93E-01
-2.46E-01
ene: -2.22E-01 -5.65E-02 1.06E-01 1.11E-01 1.34E-01 1.98E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1434
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7725E-01 -3.9241E-01 -3.8982E-01 -3.7694E-01 -3.6681E-01 -3.6428E-01
-2.9251E-01 -2.4602E-01 -2.2191E-01 -5.6547E-02 1.0647E-01 1.1120E-01
1.3414E-01 1.9751E-01 2.2334E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.28E-07 6.37E-08 6.06E-08 3.00E-08 9.47E-09 2.77E-09 3.16E-07
9.81E-08
res: 7.87E-08 3.91E-07 1.59E-07 6.40E-08 5.37E-08 7.75E-08 4.61E-08
ene: -7.91E-01 -4.03E-01 -4.00E-01 -3.77E-01 -3.68E-01 -3.67E-01 -2.71E-01
-2.06E-01
ene: -1.89E-01 -1.18E-01 1.06E-02 5.11E-02 1.43E-01 1.71E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1440
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9087E-01 -4.0253E-01 -3.9984E-01 -3.7660E-01 -3.6768E-01 -3.6740E-01
-2.7083E-01 -2.0553E-01 -1.8943E-01 -1.1762E-01 1.0551E-02 5.1105E-02
1.4262E-01 1.7055E-01 2.5774E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3976E+00 at reduced coord. 0.7500 0.4250 0.9750
, Minimum= 3.4627E-08 at reduced coord. 0.3250 0.6500 0.5083
ETOT 6 -77.969572115283 -1.889E-05 1.781E-06 2.479E-03 1.947E-03
4.598E-02
scprqt: <Vxc>= -1.5502993E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.931 0.726E-01
-0.116E-01 0.567E-02 0.987E-03
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 5.39E-09 7.77E-11 3.16E-11 8.48E-10 3.87E-11 2.04E-11 4.05E-09
4.10E-10
res: 4.14E-11 3.00E-09 3.39E-09 2.88E-09 1.10E-09 2.51E-09 5.32E-10
ene: -7.92E-01 -4.02E-01 -4.01E-01 -3.77E-01 -3.67E-01 -3.67E-01 -2.74E-01
-1.92E-01
ene: -1.85E-01 -1.26E-01 2.16E-04 4.52E-02 1.35E-01 1.66E-01 2.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1446
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9246E-01 -4.0222E-01 -4.0122E-01 -3.7662E-01 -3.6730E-01 -3.6714E-01
-2.7425E-01 -1.9166E-01 -1.8471E-01 -1.2637E-01 2.1602E-04 4.5204E-02
1.3456E-01 1.6630E-01 2.8905E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 5.42E-09 1.75E-10 4.67E-11 6.88E-10 1.62E-10 3.33E-11 3.16E-09
2.26E-09
res: 3.55E-11 2.28E-09 3.14E-09 3.02E-09 9.45E-10 1.79E-09 8.93E-10
ene: -7.86E-01 -4.02E-01 -3.96E-01 -3.76E-01 -3.67E-01 -3.67E-01 -2.66E-01
-2.31E-01
ene: -2.00E-01 -9.92E-02 3.78E-02 6.87E-02 1.63E-01 1.79E-01 2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1452
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8618E-01 -4.0203E-01 -3.9554E-01 -3.7640E-01 -3.6746E-01 -3.6732E-01
-2.6587E-01 -2.3065E-01 -1.9997E-01 -9.9217E-02 3.7838E-02 6.8697E-02
1.6270E-01 1.7948E-01 2.0579E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 5.41E-09 1.38E-10 5.70E-11 7.37E-10 1.30E-10 3.95E-11 3.65E-09
1.56E-09
res: 8.04E-11 2.40E-09 3.15E-09 2.98E-09 1.00E-09 2.30E-09 2.86E-10
ene: -7.88E-01 -4.02E-01 -3.97E-01 -3.76E-01 -3.68E-01 -3.67E-01 -2.66E-01
-2.24E-01
ene: -1.98E-01 -1.04E-01 2.96E-02 6.31E-02 1.58E-01 1.78E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1458
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8760E-01 -4.0215E-01 -3.9697E-01 -3.7639E-01 -3.6755E-01 -3.6737E-01
-2.6590E-01 -2.2416E-01 -1.9774E-01 -1.0449E-01 2.9630E-02 6.3120E-02
1.5800E-01 1.7848E-01 2.1776E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 5.44E-09 4.20E-10 6.71E-11 3.53E-10 5.45E-11 2.54E-10 1.03E-09
5.00E-09
res: 3.15E-11 1.46E-09 1.92E-09 1.09E-09 2.34E-09 1.46E-09 1.98E-09
ene: -7.78E-01 -3.97E-01 -3.88E-01 -3.75E-01 -3.67E-01 -3.66E-01 -2.99E-01
-2.29E-01
ene: -2.19E-01 -6.28E-02 7.43E-02 1.04E-01 1.35E-01 2.11E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1464
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7806E-01 -3.9748E-01 -3.8823E-01 -3.7464E-01 -3.6651E-01 -3.6562E-01
-2.9857E-01 -2.2858E-01 -2.1943E-01 -6.2831E-02 7.4337E-02 1.0405E-01
1.3535E-01 2.1104E-01 2.3304E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 5.43E-09 3.26E-10 8.92E-11 4.50E-10 7.60E-11 2.31E-10 1.08E-09
4.38E-09
res: 6.67E-10 1.61E-09 2.73E-09 2.13E-09 1.24E-09 1.23E-09 1.88E-09
ene: -7.80E-01 -3.98E-01 -3.90E-01 -3.76E-01 -3.67E-01 -3.66E-01 -2.88E-01
-2.33E-01
ene: -2.18E-01 -7.08E-02 7.87E-02 9.69E-02 1.36E-01 2.05E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1470
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7955E-01 -3.9807E-01 -3.8991E-01 -3.7585E-01 -3.6693E-01 -3.6588E-01
-2.8760E-01 -2.3296E-01 -2.1794E-01 -7.0768E-02 7.8727E-02 9.6897E-02
1.3617E-01 2.0463E-01 2.1983E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 5.41E-09 2.20E-10 1.52E-10 5.14E-10 7.28E-11 2.24E-10 1.18E-09
3.59E-09
res: 1.47E-09 1.68E-09 2.79E-09 2.85E-09 3.94E-10 1.13E-09 1.64E-09
ene: -7.80E-01 -3.98E-01 -3.91E-01 -3.77E-01 -3.67E-01 -3.66E-01 -2.79E-01
-2.37E-01
ene: -2.19E-01 -7.44E-02 7.81E-02 9.61E-02 1.48E-01 1.97E-01 2.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1476
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8038E-01 -3.9758E-01 -3.9143E-01 -3.7657E-01 -3.6716E-01 -3.6591E-01
-2.7900E-01 -2.3707E-01 -2.1942E-01 -7.4431E-02 7.8076E-02 9.6087E-02
1.4806E-01 1.9739E-01 2.0916E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 5.46E-09 5.87E-10 6.47E-11 1.53E-10 5.92E-11 1.56E-10 1.04E-09
2.95E-11
res: 5.10E-09 7.84E-10 1.54E-09 2.25E-09 2.72E-09 1.46E-09 1.19E-09
ene: -7.74E-01 -3.94E-01 -3.85E-01 -3.69E-01 -3.65E-01 -3.63E-01 -3.26E-01
-2.28E-01
ene: -2.20E-01 -3.11E-02 3.67E-02 1.48E-01 1.87E-01 1.92E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1482
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7434E-01 -3.9409E-01 -3.8517E-01 -3.6876E-01 -3.6533E-01 -3.6304E-01
-3.2626E-01 -2.2847E-01 -2.2025E-01 -3.1105E-02 3.6710E-02 1.4783E-01
1.8690E-01 1.9232E-01 2.1727E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 5.46E-09 5.57E-10 7.26E-11 1.67E-10 1.04E-10 2.01E-10 1.00E-09
5.45E-10
res: 4.84E-09 8.25E-10 1.45E-09 2.31E-09 2.34E-09 2.44E-09 1.70E-09
ene: -7.74E-01 -3.93E-01 -3.85E-01 -3.70E-01 -3.66E-01 -3.62E-01 -3.23E-01
-2.34E-01
ene: -2.19E-01 -3.25E-02 4.55E-02 1.46E-01 1.76E-01 2.03E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1488
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7437E-01 -3.9321E-01 -3.8542E-01 -3.6981E-01 -3.6606E-01 -3.6246E-01
-3.2310E-01 -2.3438E-01 -2.1903E-01 -3.2501E-02 4.5526E-02 1.4561E-01
1.7611E-01 2.0268E-01 2.2761E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 5.45E-09 4.37E-10 1.04E-10 2.71E-10 1.39E-10 2.55E-10 8.57E-10
5.93E-10
res: 5.05E-09 8.02E-10 1.23E-09 2.39E-09 2.10E-09 1.56E-09 2.60E-09
ene: -7.74E-01 -3.91E-01 -3.86E-01 -3.73E-01 -3.67E-01 -3.62E-01 -3.15E-01
-2.47E-01
ene: -2.18E-01 -3.49E-02 6.79E-02 1.41E-01 1.64E-01 2.09E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1494
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7442E-01 -3.9092E-01 -3.8587E-01 -3.7303E-01 -3.6658E-01 -3.6158E-01
-3.1509E-01 -2.4672E-01 -2.1817E-01 -3.4870E-02 6.7886E-02 1.4146E-01
1.6398E-01 2.0886E-01 2.2995E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 5.46E-09 2.68E-10 1.51E-10 4.06E-10 1.42E-10 2.78E-10 7.76E-10
5.44E-10
res: 5.13E-09 8.35E-10 8.91E-10 2.31E-09 1.53E-09 6.12E-10 1.37E-09
ene: -7.74E-01 -3.89E-01 -3.86E-01 -3.76E-01 -3.67E-01 -3.61E-01 -3.07E-01
-2.58E-01
ene: -2.18E-01 -3.63E-02 9.39E-02 1.38E-01 1.51E-01 1.90E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1500
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7447E-01 -3.8867E-01 -3.8582E-01 -3.7644E-01 -3.6672E-01 -3.6099E-01
-3.0675E-01 -2.5805E-01 -2.1796E-01 -3.6290E-02 9.3916E-02 1.3776E-01
1.5082E-01 1.8997E-01 2.3141E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 5.44E-09 4.72E-10 7.88E-11 2.91E-10 1.07E-10 2.49E-10 1.00E-09
1.80E-09
res: 3.87E-09 1.20E-09 1.53E-09 1.82E-09 2.47E-09 1.78E-09 5.85E-09
ene: -7.76E-01 -3.95E-01 -3.87E-01 -3.73E-01 -3.66E-01 -3.64E-01 -3.08E-01
-2.31E-01
ene: -2.22E-01 -5.04E-02 6.88E-02 1.20E-01 1.46E-01 2.15E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1506
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7623E-01 -3.9500E-01 -3.8699E-01 -3.7342E-01 -3.6628E-01 -3.6444E-01
-3.0829E-01 -2.3120E-01 -2.2159E-01 -5.0420E-02 6.8822E-02 1.1996E-01
1.4608E-01 2.1472E-01 2.4385E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 5.46E-09 2.71E-10 2.62E-10 2.76E-10 1.37E-10 2.88E-10 8.37E-10
4.82E-10
res: 5.30E-09 5.07E-10 9.28E-10 2.09E-09 2.05E-09 9.90E-10 2.97E-09
ene: -7.73E-01 -3.88E-01 -3.83E-01 -3.74E-01 -3.68E-01 -3.57E-01 -3.18E-01
-2.65E-01
ene: -2.15E-01 -1.95E-02 7.31E-02 1.59E-01 1.68E-01 2.03E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1512
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7299E-01 -3.8787E-01 -3.8281E-01 -3.7352E-01 -3.6796E-01 -3.5734E-01
-3.1793E-01 -2.6514E-01 -2.1520E-01 -1.9493E-02 7.3125E-02 1.5867E-01
1.6844E-01 2.0265E-01 2.2527E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 5.46E-09 1.57E-10 4.15E-10 2.30E-10 1.14E-10 3.07E-10 8.71E-10
4.70E-10
res: 5.40E-09 4.13E-10 5.60E-10 5.77E-10 1.56E-09 7.61E-10 2.64E-08
ene: -7.72E-01 -3.87E-01 -3.78E-01 -3.74E-01 -3.70E-01 -3.54E-01 -3.17E-01
-2.79E-01
ene: -2.14E-01 -9.57E-03 8.39E-02 1.36E-01 1.73E-01 2.31E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1518
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7221E-01 -3.8712E-01 -3.7821E-01 -3.7421E-01 -3.7024E-01 -3.5403E-01
-3.1699E-01 -2.7915E-01 -2.1360E-01 -9.5693E-03 8.3882E-02 1.3613E-01
1.7331E-01 2.3112E-01 2.3523E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 5.42E-09 2.08E-10 7.91E-11 6.04E-10 6.17E-11 1.86E-10 2.03E-09
3.58E-09
res: 1.66E-10 2.03E-09 3.06E-09 3.03E-09 6.12E-10 1.07E-09 1.82E-09
ene: -7.84E-01 -4.01E-01 -3.93E-01 -3.76E-01 -3.67E-01 -3.67E-01 -2.69E-01
-2.36E-01
ene: -2.08E-01 -8.89E-02 5.43E-02 7.98E-02 1.62E-01 1.85E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1524
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8361E-01 -4.0078E-01 -3.9348E-01 -3.7645E-01 -3.6736E-01 -3.6692E-01
-2.6934E-01 -2.3570E-01 -2.0813E-01 -8.8944E-02 5.4262E-02 7.9850E-02
1.6203E-01 1.8452E-01 2.0156E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 5.43E-09 2.00E-10 2.19E-10 4.54E-10 1.20E-10 2.52E-10 8.62E-10
1.13E-09
res: 4.43E-09 1.24E-09 1.98E-09 1.68E-09 7.32E-10 6.90E-10 1.24E-09
ene: -7.77E-01 -3.92E-01 -3.90E-01 -3.77E-01 -3.67E-01 -3.64E-01 -2.92E-01
-2.46E-01
ene: -2.22E-01 -5.64E-02 1.07E-01 1.11E-01 1.34E-01 1.98E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1530
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7711E-01 -3.9227E-01 -3.8969E-01 -3.7680E-01 -3.6666E-01 -3.6413E-01
-2.9236E-01 -2.4588E-01 -2.2175E-01 -5.6423E-02 1.0659E-01 1.1136E-01
1.3427E-01 1.9763E-01 2.2349E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 5.40E-09 9.83E-11 3.80E-11 8.19E-10 7.23E-11 2.41E-11 4.01E-09
8.02E-10
res: 4.87E-11 2.72E-09 3.29E-09 2.92E-09 1.06E-09 2.49E-09 1.77E-10
ene: -7.91E-01 -4.02E-01 -4.00E-01 -3.76E-01 -3.68E-01 -3.67E-01 -2.71E-01
-2.05E-01
ene: -1.89E-01 -1.17E-01 1.07E-02 5.13E-02 1.43E-01 1.71E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1536
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9074E-01 -4.0240E-01 -3.9971E-01 -3.7645E-01 -3.6754E-01 -3.6725E-01
-2.7067E-01 -2.0539E-01 -1.8929E-01 -1.1749E-01 1.0683E-02 5.1253E-02
1.4277E-01 1.7069E-01 2.5788E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3976E+00 at reduced coord. 0.7500 0.4250 0.9750
, Minimum= 3.4632E-08 at reduced coord. 0.3250 0.6500 0.5083
ETOT 7 -77.969572173241 -5.796E-08 2.641E-08 3.949E-04 6.449E-04
4.662E-02
scprqt: <Vxc>= -1.5503252E-01 hartree
At SCF step 7 vres2 = 3.95E-04 < tolvrs= 1.00E-03 =>converged.
forstrnps : usepaw= 0
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.53524412E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.53524412E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.45992493E-05 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is t1xo_DS1_TIM1_DEN
ioarr: data written to disk file t1xo_DS1_TIM1_DEN
Cartesian coordinates (bohr)
3.07072937689386E+00 1.77288643235816E+00 5.20383632546877E-02
9.60254419206514E-16 3.54577286471632E+00 1.17712927556545E+00
Cartesian forces (hart/bohr); max,rms= 4.66206E-02 2.69164E-02 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 4.66205932097196E-02
0.00000000000000E+00 0.00000000000000E+00 -4.66205932097196E-02
fconv : at Broyd/MD step 1, gradients have not converged yet.
max grad (force/stress) = 4.6621E-02 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 2
------------------------------------------------------
line minimization, algorithm 4
lambda etotal dedv d2edv2
old point : 0.0000E+00 -7.7964435709E+01 -5.4160E-03 5.4944E-04
new point : 1.0000E+00 -7.7969572173E+01 -4.8521E-03 5.7841E-04
predicted point : 8.0524E+00 -7.7987615783E+01 -4.3728E-18 8.0378E-04
Cartesian coordinates (bohr)
3.07072937689386E+00 1.77288643235816E+00 4.19032974679683E-01
9.37783222558033E-16 3.54577286471632E+00 8.10134664140451E-01
Cartesian forces (hart/bohr); max,rms= 4.66206E-02 2.69164E-02 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 4.66205932097196E-02
0.00000000000000E+00 0.00000000000000E+00 -4.66205932097196E-02
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
call getng diel
For input ecut= 1.387497E+01 best grid ngfft= 24 24 72
max ecut= 1.653532E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 97
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 120
ecut(hartree)= 45.000 => boxcut(ratio)= 2.02059
ewald : nr and ng are 3 and 36
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.11E-01 3.11E-02 2.80E-02 9.95E-02 6.40E-02 5.80E-02 2.05E-01
3.20E-02
res: 2.09E-02 5.92E-02 2.21E-02 2.27E-02 1.59E-02 2.23E-02 6.42E-03
ene: -1.14E+00 -5.90E-01 -5.88E-01 -4.80E-01 -4.78E-01 -4.74E-01 -3.96E-01
-3.83E-01
ene: -3.65E-01 -2.53E-01 -1.05E-01 6.46E-02 1.35E-01 1.85E-01 2.30E-01
res: 2.39E-03 1.91E-05 2.77E-05 2.81E-04 2.34E-04 4.33E-04 3.53E-05
7.25E-05
res: 2.68E-05 2.55E-04 9.31E-05 4.48E-05 1.35E-05 3.26E-05 4.53E-04
ene: -1.17E+00 -5.92E-01 -5.90E-01 -4.90E-01 -4.84E-01 -4.84E-01 -3.97E-01
-3.84E-01
ene: -3.67E-01 -2.67E-01 -1.08E-01 6.23E-02 1.34E-01 1.83E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1542
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1703E+00 -5.9165E-01 -5.8981E-01 -4.8953E-01 -4.8434E-01 -4.8372E-01
-3.9691E-01 -3.8446E-01 -3.6695E-01 -2.6712E-01 -1.0765E-01 6.2260E-02
1.3426E-01 1.8317E-01 2.1899E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.08E-01 4.10E-02 3.43E-02 8.05E-02 8.09E-02 4.89E-02 1.50E-01
8.69E-02
res: 2.07E-02 3.72E-02 2.13E-02 2.28E-02 1.89E-02 1.80E-02 1.21E-02
ene: -1.13E+00 -5.92E-01 -5.79E-01 -4.85E-01 -4.80E-01 -4.74E-01 -4.28E-01
-4.02E-01
ene: -3.25E-01 -2.34E-01 -7.69E-02 2.66E-02 8.94E-02 1.99E-01 2.31E-01
res: 2.45E-03 2.41E-05 4.44E-05 3.55E-04 2.32E-04 2.52E-04 7.22E-05
7.96E-05
res: 3.29E-05 2.83E-04 6.93E-05 3.82E-05 7.25E-05 2.08E-03 1.91E-03
ene: -1.17E+00 -5.95E-01 -5.81E-01 -4.94E-01 -4.85E-01 -4.82E-01 -4.30E-01
-4.04E-01
ene: -3.27E-01 -2.48E-01 -7.94E-02 2.56E-02 8.67E-02 1.80E-01 2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1548
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1667E+00 -5.9460E-01 -5.8076E-01 -4.9412E-01 -4.8502E-01 -4.8202E-01
-4.2979E-01 -4.0375E-01 -3.2706E-01 -2.4825E-01 -7.9408E-02 2.5611E-02
8.6698E-02 1.7993E-01 2.0542E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.08E-01 3.76E-02 3.41E-02 8.60E-02 7.48E-02 5.36E-02 1.75E-01
6.43E-02
res: 2.23E-02 4.06E-02 2.14E-02 2.25E-02 1.76E-02 2.00E-02 6.15E-03
ene: -1.13E+00 -5.92E-01 -5.81E-01 -4.84E-01 -4.79E-01 -4.74E-01 -4.21E-01
-3.99E-01
ene: -3.33E-01 -2.35E-01 -8.38E-02 5.03E-02 8.62E-02 1.92E-01 2.18E-01
res: 2.52E-03 3.14E-05 3.28E-05 3.36E-04 2.52E-04 2.72E-04 6.78E-05
9.85E-05
res: 2.96E-05 3.53E-04 6.88E-05 2.56E-05 1.36E-04 9.11E-03 3.06E-03
ene: -1.17E+00 -5.94E-01 -5.83E-01 -4.93E-01 -4.85E-01 -4.82E-01 -4.23E-01
-4.00E-01
ene: -3.35E-01 -2.52E-01 -8.62E-02 4.98E-02 8.10E-02 1.46E-01 2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1554
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1675E+00 -5.9405E-01 -5.8298E-01 -4.9318E-01 -4.8497E-01 -4.8219E-01
-4.2312E-01 -4.0036E-01 -3.3506E-01 -2.5211E-01 -8.6224E-02 4.9812E-02
8.0981E-02 1.4592E-01 2.0104E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.02E-01 6.37E-02 4.63E-02 5.95E-02 3.28E-02 8.62E-02 5.72E-02
2.06E-01
res: 2.06E-02 1.85E-02 2.61E-02 1.13E-02 3.51E-02 2.43E-02 1.81E-02
ene: -1.13E+00 -5.89E-01 -5.65E-01 -4.93E-01 -4.81E-01 -4.79E-01 -4.54E-01
-4.28E-01
ene: -2.69E-01 -2.04E-01 -8.07E-02 -1.66E-02 1.19E-01 1.64E-01 2.31E-01
res: 2.06E-03 5.17E-05 4.81E-05 2.83E-04 2.29E-04 1.85E-04 1.89E-04
6.70E-05
res: 8.13E-05 4.60E-04 3.77E-05 6.21E-05 5.72E-05 4.03E-04 7.79E-04
ene: -1.16E+00 -5.94E-01 -5.67E-01 -4.99E-01 -4.86E-01 -4.84E-01 -4.59E-01
-4.29E-01
ene: -2.72E-01 -2.26E-01 -8.33E-02 -1.98E-02 1.17E-01 1.36E-01 2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1560
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1622E+00 -5.9442E-01 -5.6674E-01 -4.9868E-01 -4.8597E-01 -4.8424E-01
-4.5909E-01 -4.2949E-01 -2.7229E-01 -2.2613E-01 -8.3293E-02 -1.9805E-02
1.1738E-01 1.3563E-01 2.1258E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.01E-01 5.58E-02 4.53E-02 6.00E-02 4.64E-02 8.15E-02 6.16E-02
1.78E-01
res: 3.88E-02 2.19E-02 2.39E-02 2.22E-02 2.34E-02 3.72E-02 1.92E-02
ene: -1.13E+00 -5.90E-01 -5.68E-01 -4.91E-01 -4.81E-01 -4.77E-01 -4.49E-01
-4.25E-01
ene: -2.81E-01 -2.05E-01 -5.96E-02 -2.61E-02 1.06E-01 1.57E-01 2.27E-01
res: 2.06E-03 4.80E-05 4.46E-05 2.89E-04 2.12E-04 2.18E-04 2.00E-04
1.06E-04
res: 7.16E-05 5.39E-04 3.39E-05 4.32E-05 9.01E-04 6.15E-04 3.85E-03
ene: -1.16E+00 -5.94E-01 -5.70E-01 -4.98E-01 -4.86E-01 -4.83E-01 -4.54E-01
-4.27E-01
ene: -2.84E-01 -2.30E-01 -6.12E-02 -2.84E-02 9.75E-02 1.23E-01 1.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1566
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1630E+00 -5.9435E-01 -5.6976E-01 -4.9772E-01 -4.8612E-01 -4.8290E-01
-4.5365E-01 -4.2685E-01 -2.8415E-01 -2.2967E-01 -6.1193E-02 -2.8401E-02
9.7487E-02 1.2276E-01 1.8944E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.96E-01 4.71E-02 4.91E-02 6.15E-02 4.91E-02 8.14E-02 6.65E-02
1.45E-01
res: 6.43E-02 2.35E-02 1.51E-02 3.40E-02 8.97E-03 3.76E-02 1.27E-02
ene: -1.13E+00 -5.90E-01 -5.70E-01 -4.89E-01 -4.82E-01 -4.76E-01 -4.45E-01
-4.26E-01
ene: -2.88E-01 -2.06E-01 -4.95E-02 -1.75E-02 7.47E-02 1.21E-01 2.21E-01
res: 1.99E-03 3.24E-05 2.90E-05 3.30E-04 1.43E-04 2.13E-04 1.41E-04
1.46E-04
res: 5.71E-05 4.03E-04 4.34E-05 1.55E-05 2.04E-04 1.04E-04 2.14E-03
ene: -1.16E+00 -5.94E-01 -5.72E-01 -4.97E-01 -4.87E-01 -4.82E-01 -4.49E-01
-4.28E-01
ene: -2.90E-01 -2.31E-01 -5.17E-02 -1.84E-02 6.29E-02 1.16E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1572
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1635E+00 -5.9377E-01 -5.7160E-01 -4.9703E-01 -4.8652E-01 -4.8228E-01
-4.4875E-01 -4.2822E-01 -2.9003E-01 -2.3111E-01 -5.1704E-02 -1.8393E-02
6.2864E-02 1.1563E-01 2.0988E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.03E-01 7.67E-02 5.33E-02 8.98E-02 2.41E-02 4.17E-02 5.36E-02
2.07E-02
res: 2.15E-01 9.61E-03 1.78E-02 1.48E-02 1.20E-02 2.34E-03 3.07E-02
ene: -1.13E+00 -5.85E-01 -5.57E-01 -4.99E-01 -4.85E-01 -4.81E-01 -4.59E-01
-4.41E-01
ene: -2.22E-01 -1.97E-01 -1.43E-01 4.31E-02 6.65E-02 1.78E-01 1.87E-01
res: 1.78E-03 8.41E-05 3.82E-05 8.46E-05 2.28E-04 2.99E-04 3.01E-04
5.07E-05
res: 2.66E-04 2.50E-04 5.22E-05 6.06E-05 9.24E-06 2.41E-04 1.75E-03
ene: -1.16E+00 -5.92E-01 -5.59E-01 -5.01E-01 -4.90E-01 -4.86E-01 -4.67E-01
-4.42E-01
ene: -2.35E-01 -2.05E-01 -1.49E-01 3.77E-02 6.60E-02 1.69E-01 1.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1578
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1602E+00 -5.9242E-01 -5.5881E-01 -5.0130E-01 -4.9033E-01 -4.8649E-01
-4.6694E-01 -4.4223E-01 -2.3461E-01 -2.0504E-01 -1.4856E-01 3.7750E-02
6.5950E-02 1.6876E-01 1.7745E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.01E-01 7.60E-02 5.28E-02 8.16E-02 3.69E-02 4.15E-02 5.26E-02
4.11E-02
res: 1.97E-01 1.02E-02 1.22E-02 1.38E-02 1.37E-02 1.05E-02 2.13E-02
ene: -1.13E+00 -5.84E-01 -5.57E-01 -4.99E-01 -4.85E-01 -4.82E-01 -4.60E-01
-4.43E-01
ene: -2.25E-01 -1.97E-01 -1.34E-01 3.37E-02 8.22E-02 1.78E-01 1.84E-01
res: 1.75E-03 8.28E-05 4.17E-05 9.55E-05 2.37E-04 3.24E-04 2.79E-04
9.87E-05
res: 2.84E-04 3.00E-04 5.36E-05 1.71E-04 3.85E-04 1.84E-03 7.00E-03
ene: -1.16E+00 -5.91E-01 -5.59E-01 -5.01E-01 -4.90E-01 -4.87E-01 -4.67E-01
-4.45E-01
ene: -2.36E-01 -2.07E-01 -1.38E-01 2.85E-02 7.27E-02 1.20E-01 1.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1584
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1602E+00 -5.9147E-01 -5.5909E-01 -5.0122E-01 -4.8990E-01 -4.8681E-01
-4.6664E-01 -4.4466E-01 -2.3593E-01 -2.0651E-01 -1.3838E-01 2.8501E-02
7.2672E-02 1.1979E-01 1.8558E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.00E-01 7.30E-02 5.53E-02 6.56E-02 5.65E-02 4.42E-02 4.82E-02
4.23E-02
res: 2.07E-01 1.03E-02 1.03E-02 1.22E-02 1.76E-02 1.14E-02 1.53E-02
ene: -1.13E+00 -5.85E-01 -5.57E-01 -4.98E-01 -4.85E-01 -4.82E-01 -4.58E-01
-4.47E-01
ene: -2.29E-01 -1.96E-01 -1.11E-01 1.48E-02 5.09E-02 1.29E-01 1.77E-01
res: 1.84E-03 5.29E-05 4.78E-05 1.30E-04 1.98E-04 2.18E-04 3.10E-04
1.89E-04
res: 2.20E-04 3.69E-04 4.51E-05 6.32E-05 2.47E-05 1.92E-04 3.30E-04
ene: -1.16E+00 -5.89E-01 -5.60E-01 -5.01E-01 -4.90E-01 -4.87E-01 -4.66E-01
-4.51E-01
ene: -2.39E-01 -2.08E-01 -1.14E-01 1.25E-02 4.88E-02 1.23E-01 1.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1590
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1602E+00 -5.8924E-01 -5.5980E-01 -5.0094E-01 -4.8965E-01 -4.8677E-01
-4.6563E-01 -4.5054E-01 -2.3900E-01 -2.0792E-01 -1.1395E-01 1.2475E-02
4.8839E-02 1.2293E-01 1.6629E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 3.02E-01 6.46E-02 6.16E-02 5.97E-02 6.24E-02 4.59E-02 4.68E-02
3.84E-02
res: 2.10E-01 1.09E-02 7.95E-03 1.83E-02 1.68E-02 1.50E-02 2.06E-02
ene: -1.13E+00 -5.83E-01 -5.58E-01 -4.97E-01 -4.87E-01 -4.82E-01 -4.57E-01
-4.51E-01
ene: -2.32E-01 -1.94E-01 -8.50E-02 -8.12E-03 3.07E-02 1.51E-01 1.90E-01
res: 1.85E-03 4.84E-05 3.74E-05 1.47E-04 1.34E-04 2.02E-04 2.92E-04
2.05E-04
res: 2.11E-04 3.95E-04 3.43E-05 4.54E-05 2.46E-05 1.45E-04 4.17E-04
ene: -1.16E+00 -5.87E-01 -5.60E-01 -5.01E-01 -4.90E-01 -4.86E-01 -4.64E-01
-4.56E-01
ene: -2.41E-01 -2.08E-01 -8.73E-02 -9.80E-03 2.92E-02 1.47E-01 1.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1596
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1602E+00 -5.8728E-01 -5.6050E-01 -5.0056E-01 -4.9037E-01 -4.8578E-01
-4.6379E-01 -4.5644E-01 -2.4133E-01 -2.0809E-01 -8.7297E-02 -9.8045E-03
2.9168E-02 1.4664E-01 1.6814E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.00E-01 6.96E-02 5.03E-02 6.16E-02 4.89E-02 6.30E-02 5.43E-02
8.72E-02
res: 1.52E-01 1.41E-02 1.73E-02 8.77E-03 2.73E-02 1.78E-02 2.35E-02
ene: -1.13E+00 -5.86E-01 -5.61E-01 -4.95E-01 -4.83E-01 -4.80E-01 -4.57E-01
-4.35E-01
ene: -2.50E-01 -2.00E-01 -9.73E-02 3.61E-03 8.79E-02 1.53E-01 1.87E-01
res: 1.92E-03 8.84E-05 5.46E-05 2.02E-04 1.71E-04 3.32E-04 2.72E-04
1.81E-04
res: 1.29E-04 4.55E-04 7.90E-05 1.13E-04 1.35E-04 4.84E-04 1.08E-03
ene: -1.16E+00 -5.93E-01 -5.63E-01 -5.00E-01 -4.87E-01 -4.86E-01 -4.63E-01
-4.38E-01
ene: -2.56E-01 -2.19E-01 -1.03E-01 -1.87E-03 8.44E-02 1.40E-01 1.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1602
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1612E+00 -5.9286E-01 -5.6321E-01 -4.9970E-01 -4.8698E-01 -4.8592E-01
-4.6304E-01 -4.3811E-01 -2.5570E-01 -2.1931E-01 -1.0256E-01 -1.8652E-03
8.4435E-02 1.4008E-01 1.5057E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.00E-01 6.65E-02 6.78E-02 7.04E-02 4.68E-02 3.94E-02 4.82E-02
3.49E-02
res: 2.20E-01 7.77E-03 5.83E-03 1.55E-02 1.86E-02 9.65E-03 1.01E-02
ene: -1.13E+00 -5.79E-01 -5.54E-01 -5.00E-01 -4.88E-01 -4.83E-01 -4.65E-01
-4.55E-01
ene: -2.12E-01 -1.88E-01 -1.13E-01 -1.72E-02 6.65E-02 1.13E-01 1.91E-01
res: 1.83E-03 6.89E-05 4.46E-05 1.01E-04 1.55E-04 1.76E-04 1.66E-04
2.05E-04
res: 3.86E-04 2.39E-04 4.08E-05 4.15E-05 1.58E-05 6.53E-05 3.94E-04
ene: -1.16E+00 -5.84E-01 -5.57E-01 -5.02E-01 -4.93E-01 -4.87E-01 -4.69E-01
-4.61E-01
ene: -2.28E-01 -1.93E-01 -1.14E-01 -1.92E-02 6.52E-02 1.11E-01 1.81E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1608
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1594E+00 -5.8426E-01 -5.5720E-01 -5.0247E-01 -4.9272E-01 -4.8660E-01
-4.6945E-01 -4.6077E-01 -2.2808E-01 -1.9261E-01 -1.1416E-01 -1.9200E-02
6.5236E-02 1.1133E-01 1.8119E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.99E-01 6.43E-02 7.65E-02 8.38E-02 2.38E-02 3.89E-02 5.02E-02
3.12E-02
res: 2.25E-01 6.71E-03 3.63E-03 4.23E-03 2.16E-02 4.81E-03 8.55E-03
ene: -1.13E+00 -5.73E-01 -5.53E-01 -5.02E-01 -4.91E-01 -4.82E-01 -4.72E-01
-4.57E-01
ene: -2.03E-01 -1.80E-01 -1.00E-01 -5.51E-02 8.97E-02 1.15E-01 1.98E-01
res: 1.82E-03 7.71E-05 3.66E-05 6.61E-05 1.42E-04 1.31E-04 1.87E-04
2.10E-04
res: 4.82E-04 4.45E-05 2.32E-05 8.42E-05 1.08E-05 7.86E-06 4.67E-03
ene: -1.16E+00 -5.80E-01 -5.56E-01 -5.04E-01 -4.95E-01 -4.85E-01 -4.76E-01
-4.64E-01
ene: -2.23E-01 -1.82E-01 -1.01E-01 -5.70E-02 8.89E-02 1.14E-01 1.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1614
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1589E+00 -5.8026E-01 -5.5595E-01 -5.0359E-01 -4.9528E-01 -4.8504E-01
-4.7603E-01 -4.6354E-01 -2.2344E-01 -1.8183E-01 -1.0061E-01 -5.6989E-02
8.8896E-02 1.1437E-01 1.7293E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.05E-01 4.42E-02 3.95E-02 7.04E-02 5.03E-02 8.22E-02 1.01E-01
1.34E-01
res: 2.45E-02 3.10E-02 1.99E-02 2.64E-02 1.86E-02 2.40E-02 1.65E-02
ene: -1.13E+00 -5.91E-01 -5.75E-01 -4.87E-01 -4.80E-01 -4.75E-01 -4.37E-01
-4.11E-01
ene: -3.09E-01 -2.20E-01 -5.98E-02 1.44E-03 1.01E-01 1.62E-01 2.18E-01
res: 2.30E-03 3.84E-05 3.94E-05 3.36E-04 2.37E-04 2.29E-04 1.16E-04
9.81E-05
res: 3.93E-05 4.98E-04 1.70E-04 2.12E-05 1.10E-04 1.59E-03 1.25E-03
ene: -1.17E+00 -5.95E-01 -5.77E-01 -4.96E-01 -4.86E-01 -4.82E-01 -4.39E-01
-4.13E-01
ene: -3.11E-01 -2.41E-01 -6.63E-02 -1.74E-04 9.82E-02 1.17E-01 2.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1620
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1653E+00 -5.9481E-01 -5.7681E-01 -4.9552E-01 -4.8552E-01 -4.8186E-01
-4.3917E-01 -4.1342E-01 -3.1147E-01 -2.4079E-01 -6.6277E-02 -1.7407E-04
9.8231E-02 1.1654E-01 2.0875E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.98E-01 5.32E-02 5.82E-02 5.94E-02 6.21E-02 6.19E-02 5.14E-02
6.09E-02
res: 1.78E-01 1.63E-02 5.14E-03 2.61E-02 1.66E-02 2.02E-02 2.57E-02
ene: -1.13E+00 -5.88E-01 -5.64E-01 -4.92E-01 -4.83E-01 -4.79E-01 -4.51E-01
-4.41E-01
ene: -2.59E-01 -1.98E-01 -5.92E-02 -7.91E-03 2.43E-02 1.45E-01 2.33E-01
res: 1.83E-03 3.11E-05 3.26E-05 2.37E-04 1.92E-04 2.68E-04 2.19E-04
1.48E-04
res: 1.27E-04 4.84E-04 1.72E-05 3.23E-05 1.73E-05 2.72E-04 1.28E-03
ene: -1.16E+00 -5.91E-01 -5.66E-01 -4.99E-01 -4.88E-01 -4.84E-01 -4.57E-01
-4.44E-01
ene: -2.65E-01 -2.20E-01 -6.01E-02 -9.12E-03 2.28E-02 1.37E-01 1.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1626
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1616E+00 -5.9108E-01 -5.6580E-01 -4.9863E-01 -4.8801E-01 -4.8383E-01
-4.5699E-01 -4.4435E-01 -2.6509E-01 -2.2036E-01 -6.0069E-02 -9.1172E-03
2.2805E-02 1.3690E-01 1.9047E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.11E-01 3.35E-02 3.01E-02 9.65E-02 6.76E-02 5.60E-02 2.00E-01
4.21E-02
res: 2.17E-02 5.05E-02 2.22E-02 2.25E-02 1.60E-02 2.17E-02 5.54E-03
ene: -1.14E+00 -5.91E-01 -5.86E-01 -4.81E-01 -4.79E-01 -4.74E-01 -4.07E-01
-3.89E-01
ene: -3.52E-01 -2.47E-01 -9.81E-02 7.11E-02 9.82E-02 1.88E-01 2.30E-01
res: 2.45E-03 2.92E-05 2.38E-05 2.99E-04 2.34E-04 3.71E-04 4.35E-05
7.89E-05
res: 2.65E-05 2.52E-04 8.03E-05 5.02E-05 8.35E-06 2.67E-03 5.27E-03
ene: -1.17E+00 -5.93E-01 -5.87E-01 -4.91E-01 -4.85E-01 -4.83E-01 -4.08E-01
-3.90E-01
ene: -3.54E-01 -2.62E-01 -1.00E-01 6.85E-02 9.79E-02 1.74E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1632
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.1693E+00 -5.9268E-01 -5.8746E-01 -4.9100E-01 -4.8455E-01 -4.8301E-01
-4.0818E-01 -3.9004E-01 -3.5406E-01 -2.6163E-01 -1.0042E-01 6.8511E-02
9.7907E-02 1.7424E-01 2.0166E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4366E+00 at reduced coord. 0.7000 0.3500 0.9833
, Minimum= 9.7077E-08 at reduced coord. 0.6250 0.2750 0.4417
ETOT 1 -76.208369158348 -7.621E+01 9.114E-03 7.595E+04 3.263E+00
3.310E+00
scprqt: <Vxc>= -1.5533184E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 7.65982E+00 2.76549E+00 2.62389E+00 2.62389E+00 2.25885E+00
6-10 : 1.83148E+00 1.83148E+00 1.72924E+00 1.60453E+00 1.43880E+00
11-15: 1.43880E+00 1.39090E+00 1.37019E+00 1.31176E+00 1.31176E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Simple mixing update:
residual square of the potential : 9679.22275900632
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 8.42E-02 1.06E-02 1.01E-02 5.13E-03 1.05E-03 3.59E-03 1.52E-02
1.12E-02
res: 1.48E-02 8.39E-02 8.51E-03 8.55E-03 9.17E-03 1.04E-02 1.62E-02
ene: -7.17E-01 -3.82E-01 -3.81E-01 -3.51E-01 -3.49E-01 -3.49E-01 -2.31E-01
-1.11E-01
ene: -9.47E-02 -5.63E-02 1.08E-02 3.79E-02 1.43E-01 1.64E-01 3.27E-01
res: 6.72E-05 1.53E-06 1.95E-06 1.29E-05 8.70E-07 1.20E-05 1.05E-05
1.13E-05
res: 5.26E-06 1.49E-05 2.46E-05 9.95E-06 3.65E-05 1.57E-05 2.46E-03
ene: -7.18E-01 -3.82E-01 -3.81E-01 -3.52E-01 -3.49E-01 -3.49E-01 -2.33E-01
-1.12E-01
ene: -9.49E-02 -5.83E-02 9.29E-03 3.75E-02 1.39E-01 1.61E-01 3.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1638
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1784E-01 -3.8232E-01 -3.8101E-01 -3.5229E-01 -3.4949E-01 -3.4938E-01
-2.3308E-01 -1.1193E-01 -9.4852E-02 -5.8349E-02 9.2936E-03 3.7462E-02
1.3924E-01 1.6120E-01 3.1044E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 8.02E-02 1.23E-02 9.56E-03 4.97E-03 1.24E-03 4.58E-03 1.51E-02
1.09E-02
res: 1.70E-02 8.35E-02 1.16E-02 2.13E-02 1.09E-02 2.18E-02 7.50E-03
ene: -7.02E-01 -3.82E-01 -3.73E-01 -3.55E-01 -3.50E-01 -3.47E-01 -2.16E-01
-1.62E-01
ene: -1.21E-01 -9.78E-03 4.42E-02 8.15E-02 1.61E-01 1.94E-01 2.76E-01
res: 1.77E-04 8.72E-06 3.91E-06 4.44E-05 1.43E-06 4.30E-05 3.80E-05
7.09E-05
res: 7.51E-06 1.37E-04 4.32E-04 4.65E-04 4.38E-06 2.81E-04 2.42E-03
ene: -7.09E-01 -3.82E-01 -3.73E-01 -3.57E-01 -3.50E-01 -3.48E-01 -2.18E-01
-1.66E-01
ene: -1.21E-01 -1.56E-02 2.53E-02 7.06E-02 1.60E-01 1.80E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1644
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0910E-01 -3.8226E-01 -3.7326E-01 -3.5677E-01 -3.4987E-01 -3.4832E-01
-2.1814E-01 -1.6624E-01 -1.2074E-01 -1.5557E-02 2.5331E-02 7.0565E-02
1.6008E-01 1.7992E-01 2.3906E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 8.21E-02 1.09E-02 1.00E-02 4.90E-03 2.19E-03 4.40E-03 1.59E-02
1.16E-02
res: 1.58E-02 8.00E-02 1.18E-02 5.57E-03 1.19E-02 5.41E-02 7.25E-03
ene: -7.07E-01 -3.82E-01 -3.75E-01 -3.55E-01 -3.49E-01 -3.48E-01 -2.15E-01
-1.56E-01
ene: -1.17E-01 -2.07E-02 2.77E-02 6.43E-02 1.64E-01 1.95E-01 2.53E-01
res: 1.28E-04 7.02E-06 9.23E-06 1.14E-05 1.19E-05 3.02E-05 5.35E-05
1.37E-05
res: 2.23E-05 4.92E-05 9.49E-05 9.03E-06 9.02E-05 1.95E-04 1.97E-04
ene: -7.11E-01 -3.83E-01 -3.75E-01 -3.56E-01 -3.50E-01 -3.49E-01 -2.20E-01
-1.57E-01
ene: -1.18E-01 -2.25E-02 2.20E-02 6.30E-02 1.57E-01 1.74E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1650
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1109E-01 -3.8261E-01 -3.7500E-01 -3.5575E-01 -3.4984E-01 -3.4867E-01
-2.1967E-01 -1.5714E-01 -1.1759E-01 -2.2535E-02 2.2043E-02 6.2999E-02
1.5744E-01 1.7425E-01 2.4971E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 7.76E-02 1.42E-02 8.89E-03 5.10E-03 1.50E-03 4.84E-03 1.31E-02
1.01E-02
res: 2.24E-02 8.58E-02 8.71E-03 9.88E-03 1.96E-02 1.75E-02 1.12E-02
ene: -6.90E-01 -3.76E-01 -3.62E-01 -3.60E-01 -3.50E-01 -3.44E-01 -2.47E-01
-1.58E-01
ene: -1.51E-01 3.02E-02 6.07E-02 1.29E-01 1.71E-01 2.04E-01 2.58E-01
res: 1.24E-04 1.46E-05 3.35E-06 1.16E-05 2.68E-06 3.22E-05 6.76E-05
2.97E-05
res: 6.54E-06 1.26E-04 8.54E-05 1.28E-04 5.12E-04 6.53E-04 1.66E-03
ene: -6.98E-01 -3.76E-01 -3.62E-01 -3.61E-01 -3.50E-01 -3.46E-01 -2.52E-01
-1.61E-01
ene: -1.51E-01 2.28E-02 4.99E-02 1.22E-01 1.63E-01 1.97E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1656
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9764E-01 -3.7608E-01 -3.6227E-01 -3.6074E-01 -3.5020E-01 -3.4570E-01
-2.5208E-01 -1.6127E-01 -1.5149E-01 2.2770E-02 4.9874E-02 1.2170E-01
1.6261E-01 1.9699E-01 2.3914E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 7.95E-02 1.21E-02 9.38E-03 5.18E-03 2.35E-03 4.82E-03 1.34E-02
1.11E-02
res: 1.95E-02 8.64E-02 1.63E-02 1.18E-02 3.07E-02 1.67E-02 1.75E-02
ene: -6.95E-01 -3.77E-01 -3.64E-01 -3.59E-01 -3.49E-01 -3.44E-01 -2.33E-01
-1.60E-01
ene: -1.50E-01 2.29E-02 5.67E-02 1.20E-01 1.87E-01 2.11E-01 2.72E-01
res: 1.17E-04 1.81E-05 1.40E-05 2.06E-05 3.01E-05 5.70E-05 1.35E-04
9.50E-05
res: 2.79E-05 8.86E-05 1.77E-04 1.33E-04 7.84E-04 8.26E-04 3.35E-03
ene: -7.00E-01 -3.78E-01 -3.64E-01 -3.60E-01 -3.50E-01 -3.46E-01 -2.40E-01
-1.67E-01
ene: -1.51E-01 1.77E-02 4.53E-02 1.13E-01 1.68E-01 1.99E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1662
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9976E-01 -3.7792E-01 -3.6431E-01 -3.6001E-01 -3.5041E-01 -3.4621E-01
-2.3963E-01 -1.6712E-01 -1.5058E-01 1.7686E-02 4.5263E-02 1.1267E-01
1.6841E-01 1.9947E-01 2.3031E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 8.23E-02 1.28E-02 9.70E-03 5.26E-03 2.30E-03 4.86E-03 1.47E-02
1.18E-02
res: 1.82E-02 8.66E-02 1.10E-02 2.56E-02 3.94E-02 1.26E-02 1.40E-02
ene: -6.91E-01 -3.78E-01 -3.65E-01 -3.58E-01 -3.49E-01 -3.45E-01 -2.25E-01
-1.67E-01
ene: -1.54E-01 2.07E-02 5.81E-02 1.15E-01 1.86E-01 2.24E-01 2.68E-01
res: 1.76E-04 1.94E-05 2.15E-05 3.84E-05 3.69E-05 3.84E-05 1.26E-04
5.48E-05
res: 5.34E-05 7.42E-05 3.40E-04 1.30E-04 2.98E-04 2.49E-04 3.96E-03
ene: -7.01E-01 -3.79E-01 -3.65E-01 -3.59E-01 -3.51E-01 -3.46E-01 -2.30E-01
-1.70E-01
ene: -1.56E-01 1.53E-02 4.49E-02 1.09E-01 1.73E-01 2.05E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1668
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0094E-01 -3.7890E-01 -3.6516E-01 -3.5939E-01 -3.5074E-01 -3.4641E-01
-2.3043E-01 -1.6962E-01 -1.5593E-01 1.5301E-02 4.4935E-02 1.0941E-01
1.7314E-01 2.0501E-01 2.2085E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 8.02E-02 1.57E-02 8.48E-03 4.33E-03 5.37E-03 1.64E-03 1.16E-02
9.54E-03
res: 5.26E-02 4.49E-02 1.61E-02 1.15E-02 9.49E-03 1.43E-02 1.08E-02
ene: -6.82E-01 -3.70E-01 -3.59E-01 -3.57E-01 -3.50E-01 -3.42E-01 -2.70E-01
-1.65E-01
ene: -1.39E-01 3.73E-02 8.32E-02 1.48E-01 1.78E-01 1.95E-01 2.30E-01
res: 1.35E-04 2.54E-05 7.14E-06 1.93E-06 3.49E-06 2.94E-05 1.33E-04
6.20E-06
res: 6.60E-05 5.92E-05 5.97E-05 1.29E-04 8.93E-05 1.41E-05 3.42E-04
ene: -6.92E-01 -3.71E-01 -3.59E-01 -3.57E-01 -3.50E-01 -3.43E-01 -2.83E-01
-1.65E-01
ene: -1.45E-01 3.21E-02 7.75E-02 1.42E-01 1.71E-01 1.92E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1674
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9231E-01 -3.7093E-01 -3.5931E-01 -3.5712E-01 -3.4979E-01 -3.4271E-01
-2.8281E-01 -1.6514E-01 -1.4498E-01 3.2109E-02 7.7502E-02 1.4150E-01
1.7096E-01 1.9222E-01 2.2377E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 7.96E-02 1.14E-02 8.67E-03 4.27E-03 5.43E-03 2.46E-03 1.04E-02
1.03E-02
res: 4.62E-02 5.23E-02 1.53E-02 1.44E-02 1.38E-02 2.74E-02 1.46E-02
ene: -6.86E-01 -3.69E-01 -3.60E-01 -3.56E-01 -3.49E-01 -3.41E-01 -2.69E-01
-1.72E-01
ene: -1.39E-01 4.28E-02 8.74E-02 1.49E-01 1.95E-01 2.34E-01 2.79E-01
res: 1.20E-04 2.84E-05 9.12E-06 1.30E-05 3.05E-05 3.02E-05 1.55E-04
1.66E-05
res: 7.77E-05 1.56E-04 1.01E-04 2.73E-04 3.30E-04 3.99E-03 5.36E-03
ene: -6.92E-01 -3.71E-01 -3.61E-01 -3.56E-01 -3.50E-01 -3.42E-01 -2.80E-01
-1.73E-01
ene: -1.44E-01 3.32E-02 8.23E-02 1.43E-01 1.74E-01 1.94E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1680
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9235E-01 -3.7069E-01 -3.6060E-01 -3.5627E-01 -3.5014E-01 -3.4189E-01
-2.7982E-01 -1.7338E-01 -1.4367E-01 3.3199E-02 8.2276E-02 1.4272E-01
1.7416E-01 1.9433E-01 2.4175E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 8.02E-02 1.30E-02 8.82E-03 4.20E-03 4.70E-03 3.66E-03 1.11E-02
1.11E-02
res: 4.14E-02 6.30E-02 1.33E-02 2.08E-02 2.69E-02 1.20E-02 1.32E-02
ene: -6.86E-01 -3.69E-01 -3.61E-01 -3.55E-01 -3.50E-01 -3.39E-01 -2.61E-01
-1.90E-01
ene: -1.39E-01 4.85E-02 9.18E-02 1.54E-01 1.98E-01 2.12E-01 2.67E-01
res: 1.31E-04 2.83E-05 1.55E-05 9.51E-06 2.06E-05 4.87E-05 1.25E-04
1.20E-05
res: 5.94E-05 2.39E-04 2.18E-05 1.38E-04 3.23E-04 1.09E-03 1.22E-03
ene: -6.92E-01 -3.70E-01 -3.62E-01 -3.56E-01 -3.51E-01 -3.40E-01 -2.72E-01
-1.91E-01
ene: -1.43E-01 3.54E-02 9.06E-02 1.49E-01 1.76E-01 1.97E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1686
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9246E-01 -3.7022E-01 -3.6196E-01 -3.5585E-01 -3.5079E-01 -3.4025E-01
-2.7157E-01 -1.9092E-01 -1.4266E-01 3.5414E-02 9.0641E-02 1.4854E-01
1.7601E-01 1.9734E-01 2.4994E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 8.03E-02 1.23E-02 9.48E-03 4.16E-03 3.88E-03 4.81E-03 1.12E-02
1.19E-02
res: 3.89E-02 6.83E-02 1.02E-02 1.92E-02 7.34E-03 1.27E-02 1.13E-02
ene: -6.81E-01 -3.70E-01 -3.61E-01 -3.55E-01 -3.51E-01 -3.37E-01 -2.51E-01
-2.04E-01
ene: -1.41E-01 4.83E-02 1.02E-01 1.59E-01 1.81E-01 2.24E-01 2.56E-01
res: 1.70E-04 1.71E-05 2.04E-05 1.40E-05 1.85E-05 6.03E-05 1.16E-04
1.49E-05
res: 2.51E-05 1.12E-04 8.42E-05 4.15E-05 7.32E-05 1.02E-03 1.03E-03
ene: -6.93E-01 -3.70E-01 -3.62E-01 -3.56E-01 -3.51E-01 -3.39E-01 -2.62E-01
-2.07E-01
ene: -1.43E-01 3.70E-02 9.51E-02 1.57E-01 1.78E-01 2.07E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1692
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9255E-01 -3.6993E-01 -3.6240E-01 -3.5612E-01 -3.5118E-01 -3.3911E-01
-2.6199E-01 -2.0676E-01 -1.4253E-01 3.6956E-02 9.5107E-02 1.5731E-01
1.7828E-01 2.0693E-01 2.4232E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 7.88E-02 1.24E-02 9.01E-03 4.88E-03 3.64E-03 3.95E-03 1.15E-02
1.07E-02
res: 2.88E-02 8.28E-02 1.30E-02 9.91E-03 3.87E-02 1.96E-02 1.64E-02
ene: -6.87E-01 -3.72E-01 -3.61E-01 -3.58E-01 -3.49E-01 -3.43E-01 -2.59E-01
-1.65E-01
ene: -1.48E-01 3.81E-02 6.73E-02 1.42E-01 1.73E-01 2.25E-01 2.63E-01
res: 1.42E-04 2.67E-05 1.22E-05 1.62E-05 2.69E-05 4.68E-05 5.26E-05
4.42E-05
res: 4.59E-05 1.49E-04 2.95E-05 1.01E-04 6.44E-04 1.11E-03 1.24E-03
ene: -6.95E-01 -3.73E-01 -3.62E-01 -3.58E-01 -3.50E-01 -3.44E-01 -2.63E-01
-1.67E-01
ene: -1.51E-01 2.91E-02 6.47E-02 1.37E-01 1.64E-01 1.97E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1698
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9502E-01 -3.7348E-01 -3.6175E-01 -3.5848E-01 -3.5037E-01 -3.4429E-01
-2.6349E-01 -1.6700E-01 -1.5136E-01 2.9052E-02 6.4661E-02 1.3661E-01
1.6376E-01 1.9694E-01 2.5004E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 8.11E-02 1.39E-02 8.17E-03 3.00E-03 5.19E-03 4.56E-03 9.28E-03
1.24E-02
res: 4.89E-02 2.69E-02 1.62E-02 1.77E-02 8.75E-03 1.16E-02 1.16E-02
ene: -6.82E-01 -3.66E-01 -3.61E-01 -3.55E-01 -3.51E-01 -3.32E-01 -2.63E-01
-2.16E-01
ene: -1.32E-01 4.86E-02 1.24E-01 1.56E-01 1.96E-01 2.19E-01 2.53E-01
res: 1.29E-04 1.68E-05 1.63E-05 6.72E-06 1.62E-05 2.36E-05 9.47E-05
1.89E-05
res: 5.22E-05 6.72E-05 3.59E-05 1.14E-04 3.14E-04 6.90E-04 1.28E-03
ene: -6.90E-01 -3.67E-01 -3.62E-01 -3.56E-01 -3.51E-01 -3.33E-01 -2.74E-01
-2.18E-01
ene: -1.35E-01 4.24E-02 1.22E-01 1.53E-01 1.87E-01 2.08E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1704
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9044E-01 -3.6667E-01 -3.6180E-01 -3.5571E-01 -3.5147E-01 -3.3311E-01
-2.7426E-01 -2.1809E-01 -1.3542E-01 4.2364E-02 1.2197E-01 1.5258E-01
1.8685E-01 2.0832E-01 2.3973E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 8.34E-02 1.05E-02 8.29E-03 1.89E-03 5.68E-03 5.75E-03 7.43E-03
1.06E-02
res: 5.10E-02 1.11E-02 1.24E-02 2.62E-02 1.59E-02 9.70E-03 8.46E-03
ene: -6.80E-01 -3.63E-01 -3.61E-01 -3.55E-01 -3.52E-01 -3.27E-01 -2.62E-01
-2.33E-01
ene: -1.27E-01 5.77E-02 1.50E-01 1.63E-01 1.98E-01 2.14E-01 2.87E-01
res: 1.43E-04 1.10E-05 2.05E-05 2.31E-05 1.31E-05 1.13E-05 1.45E-04
1.80E-04
res: 7.44E-05 7.49E-05 1.45E-04 8.24E-04 4.86E-04 4.65E-04 1.00E-03
ene: -6.89E-01 -3.64E-01 -3.62E-01 -3.56E-01 -3.52E-01 -3.27E-01 -2.70E-01
-2.40E-01
ene: -1.31E-01 4.80E-02 1.47E-01 1.55E-01 1.88E-01 2.08E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1710
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.8933E-01 -3.6371E-01 -3.6177E-01 -3.5644E-01 -3.5232E-01 -3.2732E-01
-2.7007E-01 -2.4043E-01 -1.3141E-01 4.7977E-02 1.4717E-01 1.5534E-01
1.8829E-01 2.0790E-01 2.5518E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 8.29E-02 1.22E-02 9.72E-03 5.18E-03 2.08E-03 4.69E-03 1.51E-02
1.14E-02
res: 1.66E-02 8.46E-02 2.48E-02 2.13E-02 1.33E-02 3.73E-02 9.77E-03
ene: -6.99E-01 -3.81E-01 -3.69E-01 -3.57E-01 -3.49E-01 -3.46E-01 -2.15E-01
-1.70E-01
ene: -1.34E-01 5.58E-03 4.32E-02 1.02E-01 1.69E-01 2.07E-01 2.64E-01
res: 1.60E-04 2.11E-05 1.18E-05 2.94E-05 2.46E-05 2.95E-05 8.76E-05
3.58E-05
res: 3.37E-05 1.40E-04 1.19E-04 2.36E-04 5.64E-05 3.16E-04 2.75E-03
ene: -7.06E-01 -3.81E-01 -3.70E-01 -3.58E-01 -3.50E-01 -3.48E-01 -2.20E-01
-1.72E-01
ene: -1.35E-01 -1.47E-03 3.20E-02 8.61E-02 1.65E-01 1.92E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1716
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0550E-01 -3.8124E-01 -3.6976E-01 -3.5826E-01 -3.5018E-01 -3.4759E-01
-2.2012E-01 -1.7219E-01 -1.3484E-01 -1.4709E-03 3.1961E-02 8.6087E-02
1.6546E-01 1.9212E-01 2.2542E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 8.03E-02 1.17E-02 1.01E-02 4.97E-03 2.65E-03 5.06E-03 1.27E-02
1.24E-02
res: 2.50E-02 8.54E-02 6.31E-03 1.43E-02 2.75E-02 1.07E-02 1.21E-02
ene: -6.87E-01 -3.75E-01 -3.61E-01 -3.57E-01 -3.51E-01 -3.43E-01 -2.43E-01
-1.81E-01
ene: -1.50E-01 4.00E-02 6.96E-02 1.48E-01 1.78E-01 2.10E-01 2.54E-01
res: 1.62E-04 1.01E-05 2.40E-05 2.01E-05 1.48E-05 3.53E-05 2.59E-05
6.73E-05
res: 4.71E-05 1.66E-04 5.65E-05 1.57E-04 1.25E-04 3.88E-04 3.32E-04
ene: -6.96E-01 -3.75E-01 -3.63E-01 -3.58E-01 -3.51E-01 -3.44E-01 -2.46E-01
-1.86E-01
ene: -1.54E-01 2.82E-02 6.62E-02 1.38E-01 1.75E-01 2.03E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1722
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.9631E-01 -3.7486E-01 -3.6253E-01 -3.5813E-01 -3.5116E-01 -3.4413E-01
-2.4579E-01 -1.8629E-01 -1.5360E-01 2.8226E-02 6.6158E-02 1.3790E-01
1.7543E-01 2.0281E-01 2.4401E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 8.05E-02 1.04E-02 1.02E-02 4.73E-03 2.55E-03 3.97E-03 1.60E-02
1.15E-02
res: 1.54E-02 7.48E-02 9.64E-03 1.36E-02 6.08E-03 1.99E-02 2.02E-02
ene: -7.13E-01 -3.82E-01 -3.79E-01 -3.51E-01 -3.48E-01 -3.48E-01 -2.22E-01
-1.32E-01
ene: -1.02E-01 -3.85E-02 1.92E-02 5.14E-02 1.60E-01 2.44E-01 3.63E-01
res: 1.13E-04 1.75E-05 6.96E-06 3.44E-05 4.07E-05 3.01E-05 1.59E-04
4.06E-05
res: 2.65E-05 9.53E-05 1.30E-04 9.45E-05 1.73E-04 1.10E-03 1.08E-02
ene: -7.15E-01 -3.83E-01 -3.79E-01 -3.53E-01 -3.50E-01 -3.49E-01 -2.28E-01
-1.32E-01
ene: -1.03E-01 -4.23E-02 1.42E-02 4.63E-02 1.47E-01 1.65E-01 2.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1728
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1546E-01 -3.8264E-01 -3.7893E-01 -3.5346E-01 -3.4954E-01 -3.4936E-01
-2.2757E-01 -1.3246E-01 -1.0297E-01 -4.2320E-02 1.4150E-02 4.6302E-02
1.4665E-01 1.6470E-01 2.9469E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4118E+00 at reduced coord. 0.7250 0.4250 0.0500
, Minimum= 4.8492E-07 at reduced coord. 0.1000 0.0500 0.5417
ETOT 2 -77.790383708985 -1.582E+00 1.076E-02 1.643E+03 3.556E+00
2.455E-01
scprqt: <Vxc>= -1.6590692E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.814 0.186
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.06E-02 8.64E-04 8.20E-04 2.76E-04 1.71E-04 4.16E-05 3.96E-03
5.20E-03
res: 9.76E-04 9.02E-03 4.15E-03 5.92E-03 5.85E-04 6.19E-03 6.24E-04
ene: -8.29E-01 -4.30E-01 -4.29E-01 -3.78E-01 -3.77E-01 -3.75E-01 -2.82E-01
-2.08E-01
ene: -2.00E-01 -1.38E-01 -1.39E-02 2.76E-02 1.33E-01 1.39E-01 2.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1734
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2890E-01 -4.3036E-01 -4.2897E-01 -3.7806E-01 -3.7678E-01 -3.7490E-01
-2.8161E-01 -2.0846E-01 -2.0026E-01 -1.3834E-01 -1.3880E-02 2.7554E-02
1.3334E-01 1.3863E-01 2.8331E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.04E-02 9.89E-04 7.24E-04 4.19E-04 4.56E-05 3.11E-04 2.74E-03
6.85E-03
res: 9.28E-04 8.21E-03 5.18E-03 4.35E-03 1.42E-03 3.55E-03 2.23E-03
ene: -8.22E-01 -4.30E-01 -4.20E-01 -3.85E-01 -3.77E-01 -3.74E-01 -2.66E-01
-2.54E-01
ene: -2.22E-01 -9.88E-02 1.69E-02 4.99E-02 1.51E-01 1.64E-01 2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1740
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2218E-01 -4.2997E-01 -4.2011E-01 -3.8518E-01 -3.7730E-01 -3.7380E-01
-2.6552E-01 -2.5363E-01 -2.2209E-01 -9.8807E-02 1.6874E-02 4.9919E-02
1.5077E-01 1.6395E-01 2.0088E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.04E-02 9.20E-04 7.81E-04 3.82E-04 4.55E-05 2.92E-04 3.18E-03
6.08E-03
res: 1.40E-03 8.28E-03 5.37E-03 4.68E-03 1.39E-03 4.24E-03 1.48E-03
ene: -8.24E-01 -4.30E-01 -4.22E-01 -3.84E-01 -3.77E-01 -3.74E-01 -2.67E-01
-2.47E-01
ene: -2.19E-01 -1.06E-01 9.97E-03 4.43E-02 1.48E-01 1.57E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1746
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2371E-01 -4.3038E-01 -4.2214E-01 -3.8372E-01 -3.7727E-01 -3.7399E-01
-2.6657E-01 -2.4660E-01 -2.1866E-01 -1.0601E-01 9.9745E-03 4.4307E-02
1.4823E-01 1.5708E-01 2.1587E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 9.79E-03 1.12E-03 5.68E-04 6.49E-04 6.62E-05 4.23E-04 2.88E-03
8.04E-03
res: 6.84E-04 5.73E-03 1.62E-03 2.69E-03 2.25E-03 2.31E-03 2.37E-03
ene: -8.13E-01 -4.23E-01 -4.07E-01 -3.92E-01 -3.78E-01 -3.74E-01 -3.11E-01
-2.50E-01
ene: -2.34E-01 -5.32E-02 5.54E-02 9.34E-02 1.25E-01 1.87E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1752
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1339E-01 -4.2273E-01 -4.0666E-01 -3.9156E-01 -3.7788E-01 -3.7363E-01
-3.1136E-01 -2.5022E-01 -2.3373E-01 -5.3201E-02 5.5430E-02 9.3450E-02
1.2455E-01 1.8699E-01 2.1870E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 9.86E-03 1.06E-03 6.44E-04 6.08E-04 6.43E-05 4.06E-04 2.70E-03
7.51E-03
res: 1.56E-03 6.11E-03 2.03E-03 3.05E-03 1.50E-03 2.55E-03 2.93E-03
ene: -8.15E-01 -4.25E-01 -4.09E-01 -3.90E-01 -3.78E-01 -3.73E-01 -3.00E-01
-2.49E-01
ene: -2.38E-01 -6.24E-02 5.19E-02 8.38E-02 1.35E-01 1.83E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1758
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1504E-01 -4.2501E-01 -4.0903E-01 -3.9039E-01 -3.7802E-01 -3.7337E-01
-3.0024E-01 -2.4880E-01 -2.3812E-01 -6.2436E-02 5.1920E-02 8.3771E-02
1.3545E-01 1.8255E-01 2.0690E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 9.89E-03 9.76E-04 7.12E-04 5.83E-04 6.52E-05 4.01E-04 2.32E-03
6.68E-03
res: 3.07E-03 6.34E-03 2.73E-03 3.33E-03 1.13E-03 2.58E-03 3.11E-03
ene: -8.16E-01 -4.26E-01 -4.10E-01 -3.89E-01 -3.78E-01 -3.73E-01 -2.91E-01
-2.53E-01
ene: -2.40E-01 -6.65E-02 5.03E-02 7.86E-02 1.49E-01 1.79E-01 2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1764
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1601E-01 -4.2606E-01 -4.1004E-01 -3.8949E-01 -3.7833E-01 -3.7326E-01
-2.9126E-01 -2.5269E-01 -2.4031E-01 -6.6488E-02 5.0328E-02 7.8553E-02
1.4947E-01 1.7863E-01 2.0051E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 9.86E-03 1.02E-03 8.15E-04 4.42E-04 1.18E-04 5.05E-04 3.00E-03
5.50E-04
res: 8.50E-03 2.91E-03 5.69E-03 3.83E-03 2.57E-03 1.58E-03 1.99E-03
ene: -8.10E-01 -4.14E-01 -3.99E-01 -3.93E-01 -3.78E-01 -3.76E-01 -3.36E-01
-2.64E-01
ene: -2.22E-01 -1.57E-02 3.86E-02 1.17E-01 1.57E-01 1.82E-01 2.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1770
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0951E-01 -4.1368E-01 -3.9934E-01 -3.9341E-01 -3.7804E-01 -3.7604E-01
-3.3614E-01 -2.6372E-01 -2.2214E-01 -1.5677E-02 3.8588E-02 1.1707E-01
1.5682E-01 1.8184E-01 2.0078E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 9.71E-03 1.01E-03 7.29E-04 4.93E-04 1.26E-04 5.51E-04 2.95E-03
1.27E-03
res: 8.19E-03 3.17E-03 5.25E-03 3.93E-03 1.64E-03 3.07E-03 1.08E-03
ene: -8.10E-01 -4.14E-01 -3.99E-01 -3.93E-01 -3.78E-01 -3.75E-01 -3.34E-01
-2.68E-01
ene: -2.22E-01 -1.75E-02 4.74E-02 1.16E-01 1.53E-01 1.85E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1776
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0951E-01 -4.1392E-01 -3.9875E-01 -3.9306E-01 -3.7835E-01 -3.7542E-01
-3.3446E-01 -2.6828E-01 -2.2220E-01 -1.7545E-02 4.7409E-02 1.1560E-01
1.5292E-01 1.8489E-01 2.1131E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 9.41E-03 9.66E-04 6.67E-04 4.33E-04 1.45E-04 6.26E-04 2.87E-03
1.96E-03
res: 8.08E-03 3.70E-03 4.36E-03 3.62E-03 1.99E-03 3.15E-03 1.21E-03
ene: -8.10E-01 -4.14E-01 -3.97E-01 -3.92E-01 -3.79E-01 -3.74E-01 -3.29E-01
-2.80E-01
ene: -2.22E-01 -2.05E-02 6.83E-02 1.12E-01 1.47E-01 1.94E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1782
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0958E-01 -4.1440E-01 -3.9748E-01 -3.9243E-01 -3.7906E-01 -3.7392E-01
-3.2933E-01 -2.7967E-01 -2.2241E-01 -2.0472E-02 6.8264E-02 1.1240E-01
1.4686E-01 1.9440E-01 2.2219E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 9.31E-03 9.17E-04 6.49E-04 3.88E-04 1.62E-04 6.69E-04 2.83E-03
2.42E-03
res: 8.00E-03 4.08E-03 3.54E-03 1.97E-03 2.79E-03 2.71E-03 1.31E-03
ene: -8.09E-01 -4.15E-01 -3.96E-01 -3.92E-01 -3.80E-01 -3.73E-01 -3.22E-01
-2.91E-01
ene: -2.23E-01 -2.23E-02 9.01E-02 1.07E-01 1.44E-01 1.95E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1788
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0945E-01 -4.1479E-01 -3.9648E-01 -3.9211E-01 -3.7965E-01 -3.7266E-01
-3.2247E-01 -2.9146E-01 -2.2253E-01 -2.2295E-02 9.0070E-02 1.0750E-01
1.4427E-01 1.9454E-01 2.1375E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 9.62E-03 1.07E-03 6.54E-04 6.02E-04 9.19E-05 4.92E-04 2.89E-03
2.09E-03
res: 7.24E-03 5.02E-03 3.11E-03 2.83E-03 2.36E-03 2.67E-03 1.60E-03
ene: -8.11E-01 -4.19E-01 -4.03E-01 -3.92E-01 -3.78E-01 -3.74E-01 -3.21E-01
-2.61E-01
ene: -2.28E-01 -3.85E-02 6.10E-02 1.04E-01 1.27E-01 1.91E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1794
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1144E-01 -4.1914E-01 -4.0263E-01 -3.9239E-01 -3.7825E-01 -3.7402E-01
-3.2147E-01 -2.6111E-01 -2.2799E-01 -3.8489E-02 6.0976E-02 1.0387E-01
1.2748E-01 1.9124E-01 2.2996E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 9.31E-03 8.64E-04 6.84E-04 2.77E-04 1.44E-04 6.02E-04 3.15E-03
2.42E-03
res: 8.34E-03 2.42E-03 4.45E-03 3.45E-03 1.54E-03 1.59E-03 1.92E-03
ene: -8.08E-01 -4.09E-01 -3.94E-01 -3.91E-01 -3.80E-01 -3.71E-01 -3.34E-01
-3.02E-01
ene: -2.18E-01 -3.87E-03 7.87E-02 1.22E-01 1.65E-01 1.97E-01 2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1800
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0795E-01 -4.0933E-01 -3.9411E-01 -3.9132E-01 -3.8020E-01 -3.7065E-01
-3.3402E-01 -3.0159E-01 -2.1802E-01 -3.8683E-03 7.8665E-02 1.2223E-01
1.6481E-01 1.9748E-01 2.0390E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 9.09E-03 8.07E-04 7.16E-04 2.12E-04 9.62E-05 4.50E-04 3.19E-03
2.52E-03
res: 8.40E-03 1.67E-03 3.38E-03 3.27E-03 2.13E-03 3.85E-03 4.35E-03
ene: -8.07E-01 -4.06E-01 -3.93E-01 -3.91E-01 -3.81E-01 -3.64E-01 -3.34E-01
-3.21E-01
ene: -2.15E-01 6.03E-03 9.37E-02 1.28E-01 1.52E-01 2.06E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1806
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0713E-01 -4.0552E-01 -3.9308E-01 -3.9115E-01 -3.8123E-01 -3.6387E-01
-3.3353E-01 -3.2100E-01 -2.1550E-01 6.0347E-03 9.3744E-02 1.2846E-01
1.5220E-01 2.0629E-01 2.2449E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.02E-02 1.00E-03 7.19E-04 4.92E-04 5.03E-05 3.38E-04 2.24E-03
7.53E-03
res: 1.34E-03 7.64E-03 4.55E-03 3.90E-03 1.31E-03 2.80E-03 2.73E-03
ene: -8.19E-01 -4.29E-01 -4.16E-01 -3.87E-01 -3.78E-01 -3.74E-01 -2.76E-01
-2.50E-01
ene: -2.33E-01 -8.50E-02 3.06E-02 6.13E-02 1.54E-01 1.76E-01 1.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1812
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1945E-01 -4.2879E-01 -4.1599E-01 -3.8734E-01 -3.7766E-01 -3.7350E-01
-2.7572E-01 -2.5047E-01 -2.3342E-01 -8.5044E-02 3.0632E-02 6.1288E-02
1.5431E-01 1.7618E-01 1.8602E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 9.35E-03 9.56E-04 6.34E-04 6.14E-04 1.07E-04 5.29E-04 2.56E-03
2.52E-03
res: 7.50E-03 5.34E-03 2.74E-03 2.63E-03 2.00E-03 2.42E-03 2.68E-03
ene: -8.13E-01 -4.21E-01 -4.03E-01 -3.91E-01 -3.79E-01 -3.73E-01 -3.07E-01
-2.74E-01
ene: -2.31E-01 -4.49E-02 7.36E-02 9.94E-02 1.36E-01 1.88E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1818
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1252E-01 -4.2124E-01 -4.0297E-01 -3.9119E-01 -3.7908E-01 -3.7316E-01
-3.0722E-01 -2.7355E-01 -2.3060E-01 -4.4943E-02 7.3588E-02 9.9449E-02
1.3643E-01 1.8805E-01 2.2244E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.06E-02 8.67E-04 8.29E-04 3.02E-04 5.40E-05 2.28E-04 3.79E-03
5.36E-03
res: 1.37E-03 8.61E-03 4.83E-03 5.41E-03 7.79E-04 5.69E-03 1.89E-03
ene: -8.27E-01 -4.31E-01 -4.27E-01 -3.80E-01 -3.77E-01 -3.75E-01 -2.76E-01
-2.24E-01
ene: -2.07E-01 -1.25E-01 -5.60E-03 3.31E-02 1.40E-01 1.43E-01 2.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1824
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2707E-01 -4.3057E-01 -4.2662E-01 -3.8028E-01 -3.7695E-01 -3.7452E-01
-2.7585E-01 -2.2449E-01 -2.0666E-01 -1.2486E-01 -5.6037E-03 3.3113E-02
1.3989E-01 1.4340E-01 2.5449E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4096E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 9.4612E-07 at reduced coord. 0.3250 0.6500 0.5500
ETOT 3 -77.956142175419 -1.658E-01 1.062E-02 1.214E+03 6.133E-01
3.678E-01
scprqt: <Vxc>= -1.5347669E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.777 0.261
-0.376E-01
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 9.18E-04 1.40E-04 1.25E-04 4.76E-05 9.78E-06 6.42E-05 6.02E-04
3.28E-04
res: 1.39E-04 8.97E-04 3.34E-04 4.69E-04 1.68E-04 4.59E-04 9.39E-05
ene: -7.70E-01 -3.96E-01 -3.95E-01 -3.49E-01 -3.48E-01 -3.47E-01 -2.39E-01
-1.58E-01
ene: -1.47E-01 -9.41E-02 1.10E-02 3.64E-02 1.45E-01 1.55E-01 3.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1830
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6982E-01 -3.9650E-01 -3.9516E-01 -3.4938E-01 -3.4792E-01 -3.4715E-01
-2.3857E-01 -1.5809E-01 -1.4666E-01 -9.4060E-02 1.0959E-02 3.6399E-02
1.4480E-01 1.5545E-01 3.0920E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 8.63E-04 1.75E-04 1.15E-04 8.20E-05 1.11E-05 6.52E-05 2.00E-04
8.54E-04
res: 1.41E-04 5.88E-04 5.11E-04 3.91E-04 3.10E-04 2.23E-04 2.74E-04
ene: -7.62E-01 -3.96E-01 -3.87E-01 -3.56E-01 -3.48E-01 -3.46E-01 -2.22E-01
-2.09E-01
ene: -1.70E-01 -5.20E-02 3.96E-02 6.02E-02 1.65E-01 1.76E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1836
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6220E-01 -3.9600E-01 -3.8662E-01 -3.5582E-01 -3.4843E-01 -3.4584E-01
-2.2211E-01 -2.0896E-01 -1.7014E-01 -5.1976E-02 3.9553E-02 6.0152E-02
1.6540E-01 1.7639E-01 2.3194E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 8.73E-04 1.54E-04 1.26E-04 7.61E-05 1.17E-05 6.49E-05 3.94E-04
6.24E-04
res: 1.84E-04 6.28E-04 4.74E-04 4.10E-04 3.32E-04 2.31E-04 1.93E-04
ene: -7.64E-01 -3.96E-01 -3.89E-01 -3.54E-01 -3.48E-01 -3.46E-01 -2.23E-01
-2.02E-01
ene: -1.67E-01 -5.91E-02 3.36E-02 5.39E-02 1.63E-01 1.70E-01 2.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1842
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6393E-01 -3.9644E-01 -3.8856E-01 -3.5449E-01 -3.4840E-01 -3.4608E-01
-2.2268E-01 -2.0163E-01 -1.6673E-01 -5.9108E-02 3.3638E-02 5.3931E-02
1.6295E-01 1.6963E-01 2.4569E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 7.68E-04 2.44E-04 9.70E-05 1.01E-04 1.30E-05 6.15E-05 4.48E-04
1.11E-04
res: 5.61E-04 3.49E-04 4.74E-04 3.40E-04 5.99E-04 2.73E-04 2.88E-04
ene: -7.52E-01 -3.88E-01 -3.74E-01 -3.62E-01 -3.49E-01 -3.45E-01 -2.74E-01
-1.99E-01
ene: -1.85E-01 -7.98E-03 7.14E-02 1.11E-01 1.56E-01 1.98E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1848
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.5226E-01 -3.8845E-01 -3.7392E-01 -3.6151E-01 -3.4894E-01 -3.4508E-01
-2.7370E-01 -1.9949E-01 -1.8514E-01 -7.9841E-03 7.1425E-02 1.1150E-01
1.5550E-01 1.9812E-01 2.3361E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 7.80E-04 2.18E-04 1.10E-04 9.76E-05 1.36E-05 6.50E-05 4.15E-04
1.68E-04
res: 5.86E-04 3.83E-04 5.87E-04 3.24E-04 4.23E-04 3.14E-04 2.95E-04
ene: -7.54E-01 -3.91E-01 -3.76E-01 -3.61E-01 -3.49E-01 -3.45E-01 -2.61E-01
-1.99E-01
ene: -1.90E-01 -1.62E-02 6.82E-02 9.97E-02 1.66E-01 1.96E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1854
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.5409E-01 -3.9081E-01 -3.7610E-01 -3.6051E-01 -3.4909E-01 -3.4500E-01
-2.6108E-01 -1.9895E-01 -1.9014E-01 -1.6247E-02 6.8169E-02 9.9709E-02
1.6572E-01 1.9638E-01 2.2282E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 7.74E-04 1.85E-04 1.28E-04 9.60E-05 1.52E-05 6.67E-05 3.50E-04
2.62E-04
res: 5.86E-04 3.98E-04 6.70E-04 3.30E-04 3.38E-04 3.50E-04 2.72E-04
ene: -7.55E-01 -3.92E-01 -3.77E-01 -3.60E-01 -3.49E-01 -3.45E-01 -2.51E-01
-2.04E-01
ene: -1.93E-01 -1.97E-02 6.73E-02 9.40E-02 1.76E-01 1.98E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1860
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.5511E-01 -3.9197E-01 -3.7701E-01 -3.5971E-01 -3.4940E-01 -3.4496E-01
-2.5091E-01 -2.0431E-01 -1.9252E-01 -1.9668E-02 6.7292E-02 9.3979E-02
1.7586E-01 1.9769E-01 2.1576E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 7.19E-04 3.08E-04 8.56E-05 1.19E-04 1.45E-05 4.27E-05 4.36E-04
9.25E-05
res: 5.07E-04 2.97E-04 4.15E-04 7.36E-04 2.14E-04 2.00E-04 1.87E-04
ene: -7.48E-01 -3.79E-01 -3.67E-01 -3.62E-01 -3.49E-01 -3.46E-01 -3.02E-01
-2.13E-01
ene: -1.71E-01 2.49E-02 6.91E-02 1.39E-01 1.75E-01 2.02E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1866
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4767E-01 -3.7927E-01 -3.6723E-01 -3.6232E-01 -3.4900E-01 -3.4648E-01
-3.0219E-01 -2.1315E-01 -1.7090E-01 2.4853E-02 6.9136E-02 1.3852E-01
1.7534E-01 2.0213E-01 2.0660E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 7.07E-04 2.86E-04 1.03E-04 1.16E-04 1.57E-05 5.02E-05 4.50E-04
1.33E-04
res: 5.03E-04 2.97E-04 4.04E-04 7.37E-04 1.94E-04 3.61E-04 1.68E-04
ene: -7.48E-01 -3.80E-01 -3.67E-01 -3.62E-01 -3.49E-01 -3.46E-01 -3.00E-01
-2.19E-01
ene: -1.71E-01 2.37E-02 7.69E-02 1.38E-01 1.71E-01 2.00E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1872
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4771E-01 -3.7959E-01 -3.6694E-01 -3.6196E-01 -3.4938E-01 -3.4570E-01
-2.9999E-01 -2.1863E-01 -1.7102E-01 2.3713E-02 7.6943E-02 1.3837E-01
1.7145E-01 1.9963E-01 2.2287E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 6.92E-04 2.41E-04 1.32E-04 1.10E-04 1.96E-05 6.69E-05 4.60E-04
2.33E-04
res: 4.90E-04 2.81E-04 4.49E-04 7.12E-04 2.63E-04 4.06E-04 2.69E-04
ene: -7.48E-01 -3.80E-01 -3.66E-01 -3.62E-01 -3.50E-01 -3.44E-01 -2.93E-01
-2.32E-01
ene: -1.71E-01 2.20E-02 9.40E-02 1.39E-01 1.66E-01 2.06E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1878
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4779E-01 -3.8021E-01 -3.6610E-01 -3.6153E-01 -3.5012E-01 -3.4402E-01
-2.9349E-01 -2.3208E-01 -1.7130E-01 2.2026E-02 9.4005E-02 1.3882E-01
1.6648E-01 2.0630E-01 2.4248E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 7.11E-04 2.16E-04 1.41E-04 1.02E-04 2.13E-05 8.06E-05 4.36E-04
3.36E-04
res: 4.82E-04 2.62E-04 5.80E-04 5.39E-04 3.54E-04 4.24E-04 4.09E-04
ene: -7.48E-01 -3.81E-01 -3.65E-01 -3.62E-01 -3.51E-01 -3.43E-01 -2.85E-01
-2.46E-01
ene: -1.72E-01 2.11E-02 1.07E-01 1.41E-01 1.68E-01 2.11E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1884
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4785E-01 -3.8065E-01 -3.6516E-01 -3.6160E-01 -3.5069E-01 -3.4273E-01
-2.8517E-01 -2.4560E-01 -1.7154E-01 2.1121E-02 1.0691E-01 1.4086E-01
1.6753E-01 2.1150E-01 2.3686E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 7.29E-04 2.45E-04 1.06E-04 1.06E-04 1.50E-05 5.93E-05 4.56E-04
1.51E-04
res: 5.20E-04 3.17E-04 4.41E-04 4.57E-04 4.98E-04 2.98E-04 2.05E-04
ene: -7.50E-01 -3.85E-01 -3.70E-01 -3.62E-01 -3.49E-01 -3.45E-01 -2.85E-01
-2.11E-01
ene: -1.78E-01 5.63E-03 7.96E-02 1.28E-01 1.52E-01 2.02E-01 2.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1890
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.5001E-01 -3.8485E-01 -3.7024E-01 -3.6206E-01 -3.4927E-01 -3.4508E-01
-2.8500E-01 -2.1139E-01 -1.7817E-01 5.6334E-03 7.9579E-02 1.2790E-01
1.5239E-01 2.0182E-01 2.4558E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 6.72E-04 2.28E-04 1.25E-04 1.06E-04 2.26E-05 9.93E-05 4.71E-04
3.29E-04
res: 4.58E-04 2.35E-04 3.35E-04 7.71E-04 2.74E-04 3.27E-04 2.74E-04
ene: -7.46E-01 -3.75E-01 -3.64E-01 -3.60E-01 -3.51E-01 -3.39E-01 -2.98E-01
-2.56E-01
ene: -1.66E-01 3.70E-02 1.13E-01 1.44E-01 1.92E-01 2.10E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1896
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4603E-01 -3.7522E-01 -3.6389E-01 -3.6041E-01 -3.5150E-01 -3.3929E-01
-2.9783E-01 -2.5620E-01 -1.6593E-01 3.6956E-02 1.1327E-01 1.4393E-01
1.9225E-01 2.1035E-01 2.2478E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 6.63E-04 2.25E-04 9.87E-05 8.79E-05 2.88E-05 8.72E-05 5.04E-04
4.77E-04
res: 3.99E-04 2.10E-04 2.29E-04 7.81E-04 2.78E-04 4.20E-04 2.93E-04
ene: -7.45E-01 -3.71E-01 -3.63E-01 -3.61E-01 -3.53E-01 -3.33E-01 -2.96E-01
-2.77E-01
ene: -1.63E-01 4.61E-02 1.33E-01 1.48E-01 1.83E-01 2.16E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1902
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4506E-01 -3.7135E-01 -3.6290E-01 -3.6095E-01 -3.5279E-01 -3.3278E-01
-2.9560E-01 -2.7743E-01 -1.6302E-01 4.6058E-02 1.3344E-01 1.4763E-01
1.8320E-01 2.1597E-01 2.3965E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 8.31E-04 1.81E-04 1.19E-04 8.95E-05 1.26E-05 6.57E-05 2.99E-04
7.26E-04
res: 1.78E-04 5.00E-04 5.73E-04 3.59E-04 3.12E-04 2.63E-04 4.24E-04
ene: -7.59E-01 -3.95E-01 -3.83E-01 -3.58E-01 -3.49E-01 -3.45E-01 -2.34E-01
-2.05E-01
ene: -1.83E-01 -3.80E-02 5.11E-02 7.33E-02 1.70E-01 1.90E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1908
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.5907E-01 -3.9475E-01 -3.8267E-01 -3.5778E-01 -3.4877E-01 -3.4543E-01
-2.3391E-01 -2.0477E-01 -1.8252E-01 -3.8048E-02 5.1113E-02 7.3277E-02
1.7044E-01 1.8984E-01 2.1545E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 6.89E-04 2.04E-04 1.37E-04 9.92E-05 1.83E-05 7.06E-05 3.94E-04
2.85E-04
res: 5.17E-04 3.12E-04 7.04E-04 3.18E-04 4.05E-04 2.78E-04 3.71E-04
ene: -7.51E-01 -3.87E-01 -3.70E-01 -3.61E-01 -3.50E-01 -3.44E-01 -2.68E-01
-2.27E-01
ene: -1.81E-01 6.95E-04 8.69E-02 1.21E-01 1.70E-01 2.02E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1914
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.5110E-01 -3.8710E-01 -3.7047E-01 -3.6117E-01 -3.5008E-01 -3.4437E-01
-2.6838E-01 -2.2653E-01 -1.8135E-01 6.9538E-04 8.6935E-02 1.2080E-01
1.6994E-01 2.0157E-01 2.3985E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 9.03E-04 1.39E-04 1.29E-04 5.92E-05 1.08E-05 6.46E-05 5.74E-04
4.30E-04
res: 1.74E-04 7.58E-04 3.82E-04 4.50E-04 2.51E-04 3.58E-04 1.64E-04
ene: -7.68E-01 -3.97E-01 -3.93E-01 -3.51E-01 -3.48E-01 -3.47E-01 -2.33E-01
-1.77E-01
ene: -1.54E-01 -7.89E-02 1.91E-02 4.21E-02 1.53E-01 1.59E-01 2.81E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1920
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6774E-01 -3.9669E-01 -3.9289E-01 -3.5139E-01 -3.4809E-01 -3.4671E-01
-2.3252E-01 -1.7688E-01 -1.5377E-01 -7.8890E-02 1.9092E-02 4.2052E-02
1.5255E-01 1.5867E-01 2.8120E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4009E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 1.6410E-07 at reduced coord. 0.2750 0.5750 0.5167
ETOT 4 -77.967253938997 -1.111E-02 9.184E-04 5.737E+02 1.581E-01
2.098E-01
scprqt: <Vxc>= -1.5754280E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.750 0.329
-0.415E-01 -0.374E-01
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.29E-04 2.78E-05 2.62E-05 1.49E-05 2.27E-06 1.13E-05 2.75E-04
4.99E-05
res: 3.10E-05 3.66E-05 1.28E-04 6.42E-05 3.65E-05 8.76E-05 1.40E-05
ene: -7.88E-01 -4.06E-01 -4.04E-01 -3.57E-01 -3.55E-01 -3.54E-01 -2.55E-01
-1.73E-01
ene: -1.64E-01 -1.01E-01 1.52E-03 3.24E-02 1.39E-01 1.50E-01 3.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1926
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8832E-01 -4.0582E-01 -4.0446E-01 -3.5656E-01 -3.5466E-01 -3.5394E-01
-2.5499E-01 -1.7347E-01 -1.6396E-01 -1.0136E-01 1.5213E-03 3.2394E-02
1.3922E-01 1.5034E-01 3.0307E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.25E-04 3.19E-05 2.40E-05 2.49E-05 2.43E-06 1.08E-05 2.07E-04
1.24E-04
res: 3.12E-05 5.33E-05 1.41E-04 2.04E-05 7.33E-05 1.03E-05 3.64E-05
ene: -7.81E-01 -4.05E-01 -3.96E-01 -3.63E-01 -3.55E-01 -3.53E-01 -2.38E-01
-2.23E-01
ene: -1.87E-01 -5.94E-02 2.88E-02 5.69E-02 1.60E-01 1.73E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1932
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8101E-01 -4.0545E-01 -3.9581E-01 -3.6328E-01 -3.5516E-01 -3.5253E-01
-2.3798E-01 -2.2338E-01 -1.8685E-01 -5.9425E-02 2.8775E-02 5.6867E-02
1.5982E-01 1.7254E-01 2.2503E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.26E-04 2.94E-05 2.59E-05 2.34E-05 2.52E-06 1.09E-05 2.69E-04
5.18E-05
res: 3.81E-05 5.10E-05 1.39E-04 2.86E-05 8.58E-05 8.31E-06 2.80E-05
ene: -7.83E-01 -4.06E-01 -3.98E-01 -3.62E-01 -3.55E-01 -3.53E-01 -2.40E-01
-2.15E-01
ene: -1.83E-01 -6.68E-02 2.30E-02 5.06E-02 1.57E-01 1.66E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1938
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8266E-01 -4.0584E-01 -3.9780E-01 -3.6192E-01 -3.5513E-01 -3.5278E-01
-2.3962E-01 -2.1510E-01 -1.8340E-01 -6.6799E-02 2.2956E-02 5.0565E-02
1.5667E-01 1.6603E-01 2.3913E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.14E-04 3.74E-05 2.09E-05 2.82E-05 2.30E-06 9.59E-06 6.75E-05
2.66E-05
res: 2.34E-04 5.35E-05 9.19E-05 1.35E-05 4.99E-05 2.27E-05 3.02E-05
ene: -7.71E-01 -3.98E-01 -3.83E-01 -3.69E-01 -3.56E-01 -3.52E-01 -2.85E-01
-2.16E-01
ene: -2.04E-01 -1.41E-02 6.24E-02 1.08E-01 1.49E-01 1.93E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1944
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7149E-01 -3.9831E-01 -3.8287E-01 -3.6894E-01 -3.5563E-01 -3.5176E-01
-2.8527E-01 -2.1578E-01 -2.0442E-01 -1.4066E-02 6.2447E-02 1.0767E-01
1.4948E-01 1.9297E-01 2.2835E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.16E-04 3.49E-05 2.31E-05 2.86E-05 2.52E-06 1.01E-05 7.11E-05
4.56E-05
res: 2.25E-04 5.72E-05 1.10E-04 1.48E-05 3.66E-05 2.94E-05 3.50E-05
ene: -7.73E-01 -4.00E-01 -3.85E-01 -3.68E-01 -3.56E-01 -3.52E-01 -2.73E-01
-2.15E-01
ene: -2.08E-01 -2.28E-02 5.83E-02 9.59E-02 1.61E-01 1.91E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1950
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7324E-01 -4.0046E-01 -3.8517E-01 -3.6800E-01 -3.5579E-01 -3.5168E-01
-2.7304E-01 -2.1542E-01 -2.0848E-01 -2.2770E-02 5.8330E-02 9.5935E-02
1.6074E-01 1.9082E-01 2.1726E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.19E-04 3.11E-05 2.59E-05 2.89E-05 2.75E-06 1.04E-05 7.01E-05
6.66E-05
res: 2.19E-04 6.00E-05 1.17E-04 1.78E-05 3.41E-05 3.88E-05 2.66E-05
ene: -7.74E-01 -4.01E-01 -3.86E-01 -3.67E-01 -3.56E-01 -3.52E-01 -2.63E-01
-2.21E-01
ene: -2.10E-01 -2.65E-02 5.70E-02 9.01E-02 1.72E-01 1.91E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1956
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7422E-01 -4.0146E-01 -3.8620E-01 -3.6725E-01 -3.5610E-01 -3.5165E-01
-2.6316E-01 -2.2076E-01 -2.1020E-01 -2.6518E-02 5.7022E-02 9.0093E-02
1.7181E-01 1.9070E-01 2.1075E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.15E-04 4.50E-05 1.93E-05 2.35E-05 1.93E-06 7.06E-06 6.40E-05
2.24E-05
res: 2.29E-04 4.64E-05 2.02E-05 5.28E-05 3.10E-05 3.60E-05 2.34E-05
ene: -7.67E-01 -3.90E-01 -3.76E-01 -3.69E-01 -3.56E-01 -3.53E-01 -3.13E-01
-2.29E-01
ene: -1.92E-01 2.02E-02 6.33E-02 1.29E-01 1.70E-01 1.97E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1962
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6711E-01 -3.8973E-01 -3.7600E-01 -3.6947E-01 -3.5567E-01 -3.5327E-01
-3.1282E-01 -2.2939E-01 -1.9163E-01 2.0220E-02 6.3290E-02 1.2932E-01
1.6977E-01 1.9681E-01 2.0257E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.14E-04 4.13E-05 2.25E-05 2.37E-05 2.15E-06 8.51E-06 6.45E-05
2.84E-05
res: 2.27E-04 4.90E-05 2.60E-05 5.44E-05 2.63E-05 4.38E-05 1.31E-05
ene: -7.67E-01 -3.90E-01 -3.76E-01 -3.69E-01 -3.56E-01 -3.53E-01 -3.11E-01
-2.35E-01
ene: -1.92E-01 1.88E-02 7.08E-02 1.29E-01 1.66E-01 1.94E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1968
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6714E-01 -3.8980E-01 -3.7574E-01 -3.6926E-01 -3.5607E-01 -3.5251E-01
-3.1075E-01 -2.3456E-01 -1.9167E-01 1.8843E-02 7.0769E-02 1.2950E-01
1.6639E-01 1.9359E-01 2.1898E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.10E-04 3.40E-05 2.68E-05 2.50E-05 2.56E-06 1.16E-05 6.36E-05
4.48E-05
res: 2.22E-04 5.45E-05 4.08E-05 5.44E-05 2.99E-05 3.66E-05 2.78E-05
ene: -7.67E-01 -3.90E-01 -3.75E-01 -3.69E-01 -3.57E-01 -3.51E-01 -3.05E-01
-2.47E-01
ene: -1.92E-01 1.67E-02 8.67E-02 1.31E-01 1.61E-01 2.00E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1974
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6721E-01 -3.8995E-01 -3.7496E-01 -3.6908E-01 -3.5682E-01 -3.5091E-01
-3.0460E-01 -2.4729E-01 -1.9182E-01 1.6739E-02 8.6732E-02 1.3097E-01
1.6140E-01 2.0023E-01 2.3818E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.08E-04 3.07E-05 2.85E-05 2.65E-05 2.60E-06 1.41E-05 6.42E-05
5.81E-05
res: 2.18E-04 5.91E-05 5.41E-05 5.22E-05 3.53E-05 2.36E-05 2.93E-05
ene: -7.67E-01 -3.90E-01 -3.74E-01 -3.69E-01 -3.57E-01 -3.50E-01 -2.97E-01
-2.60E-01
ene: -1.92E-01 1.56E-02 9.83E-02 1.34E-01 1.62E-01 2.06E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1980
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6727E-01 -3.9006E-01 -3.7411E-01 -3.6925E-01 -3.5739E-01 -3.4970E-01
-2.9658E-01 -2.6025E-01 -1.9196E-01 1.5568E-02 9.8319E-02 1.3414E-01
1.6220E-01 2.0631E-01 2.3160E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.12E-04 3.64E-05 2.22E-05 2.74E-05 2.34E-06 9.38E-06 6.34E-05
3.08E-05
res: 2.30E-04 5.27E-05 6.54E-05 2.43E-05 5.35E-05 2.40E-05 2.34E-05
ene: -7.69E-01 -3.95E-01 -3.79E-01 -3.69E-01 -3.56E-01 -3.52E-01 -2.96E-01
-2.27E-01
ene: -1.98E-01 -7.28E-05 7.16E-02 1.23E-01 1.46E-01 1.96E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1986
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6934E-01 -3.9477E-01 -3.7919E-01 -3.6945E-01 -3.5596E-01 -3.5180E-01
-2.9625E-01 -2.2737E-01 -1.9805E-01 -7.2826E-05 7.1581E-02 1.2309E-01
1.4588E-01 1.9643E-01 2.4087E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.07E-04 3.06E-05 3.06E-05 2.04E-05 2.68E-06 1.70E-05 6.61E-05
5.80E-05
res: 2.15E-04 5.43E-05 3.44E-05 5.24E-05 2.90E-05 3.06E-05 2.50E-05
ene: -7.66E-01 -3.85E-01 -3.72E-01 -3.68E-01 -3.58E-01 -3.47E-01 -3.09E-01
-2.71E-01
ene: -1.87E-01 3.21E-02 1.06E-01 1.35E-01 1.87E-01 2.04E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1992
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6553E-01 -3.8463E-01 -3.7211E-01 -3.6833E-01 -3.5829E-01 -3.4659E-01
-3.0911E-01 -2.7057E-01 -1.8697E-01 3.2125E-02 1.0633E-01 1.3461E-01
1.8692E-01 2.0420E-01 2.2035E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.98E-04 2.87E-05 3.29E-05 1.50E-05 3.16E-06 1.56E-05 7.19E-05
6.15E-05
res: 2.04E-04 5.47E-05 4.22E-05 4.71E-05 1.37E-05 2.63E-05 6.59E-05
ene: -7.65E-01 -3.81E-01 -3.71E-01 -3.69E-01 -3.60E-01 -3.40E-01 -3.07E-01
-2.91E-01
ene: -1.84E-01 4.15E-02 1.27E-01 1.37E-01 1.78E-01 2.09E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1998
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6461E-01 -3.8056E-01 -3.7070E-01 -3.6890E-01 -3.5970E-01 -3.4014E-01
-3.0744E-01 -2.9126E-01 -1.8434E-01 4.1476E-02 1.2657E-01 1.3744E-01
1.7849E-01 2.0919E-01 2.3516E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.23E-04 3.19E-05 2.44E-05 2.71E-05 2.58E-06 1.06E-05 9.25E-05
2.25E-04
res: 3.80E-05 5.58E-05 1.36E-04 1.30E-05 5.12E-05 1.38E-05 4.52E-05
ene: -7.78E-01 -4.04E-01 -3.92E-01 -3.65E-01 -3.55E-01 -3.52E-01 -2.47E-01
-2.22E-01
ene: -1.99E-01 -4.52E-02 4.04E-02 6.99E-02 1.66E-01 1.86E-01 2.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2004
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7800E-01 -4.0424E-01 -3.9184E-01 -3.6528E-01 -3.5549E-01 -3.5211E-01
-2.4699E-01 -2.2213E-01 -1.9877E-01 -4.5241E-02 4.0362E-02 6.9910E-02
1.6588E-01 1.8551E-01 2.0816E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.12E-04 3.14E-05 2.70E-05 2.95E-05 2.71E-06 1.10E-05 6.46E-05
5.78E-05
res: 2.28E-04 6.30E-05 8.82E-05 3.00E-05 4.97E-05 2.53E-05 3.03E-05
ene: -7.70E-01 -3.97E-01 -3.80E-01 -3.69E-01 -3.57E-01 -3.51E-01 -2.80E-01
-2.42E-01
ene: -2.01E-01 -5.60E-03 7.74E-02 1.16E-01 1.64E-01 1.97E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2010
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7038E-01 -3.9657E-01 -3.7967E-01 -3.6872E-01 -3.5676E-01 -3.5111E-01
-2.8014E-01 -2.4173E-01 -2.0072E-01 -5.6037E-03 7.7445E-02 1.1606E-01
1.6407E-01 1.9654E-01 2.3434E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.28E-04 2.78E-05 2.66E-05 1.85E-05 2.43E-06 1.11E-05 2.74E-04
4.87E-05
res: 3.59E-05 4.49E-05 1.32E-04 5.23E-05 5.11E-05 6.40E-05 2.57E-05
ene: -7.86E-01 -4.06E-01 -4.02E-01 -3.59E-01 -3.55E-01 -3.53E-01 -2.49E-01
-1.91E-01
ene: -1.71E-01 -8.67E-02 9.12E-03 3.83E-02 1.46E-01 1.55E-01 2.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2016
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8632E-01 -4.0604E-01 -4.0216E-01 -3.5869E-01 -3.5482E-01 -3.5345E-01
-2.4915E-01 -1.9109E-01 -1.7084E-01 -8.6715E-02 9.1248E-03 3.8301E-02
1.4627E-01 1.5451E-01 2.7493E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3985E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 6.7590E-08 at reduced coord. 0.2000 0.4000 0.5083
ETOT 5 -77.984706787924 -1.745E-02 2.751E-04 2.374E+02 1.244E-01
8.537E-02
scprqt: <Vxc>= -1.5453839E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 4.16484E+00 3.27758E+00 2.77946E+00 2.77946E+00 1.96876E+00
6-10 : 1.88381E+00 1.78455E+00 1.78455E+00 1.47108E+00 1.40585E+00
11-15: 1.40408E+00 1.40408E+00 1.26730E+00 1.26730E+00 1.22817E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00001E+00 1.00001E+00 1.00001E+00
Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.200E-02 0.748 0.329
-0.414E-01 -0.374E-01
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.76E-09 4.13E-10 9.73E-10 1.10E-09 9.30E-10 1.44E-09 1.66E-09
3.15E-09
res: 2.67E-08 9.76E-10 1.03E-09 3.86E-10 2.48E-10 3.50E-10 4.49E-08
ene: -7.85E-01 -4.03E-01 -4.01E-01 -3.54E-01 -3.52E-01 -3.51E-01 -2.52E-01
-1.70E-01
ene: -1.61E-01 -9.84E-02 4.53E-03 3.54E-02 1.42E-01 1.53E-01 3.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2022
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8535E-01 -4.0283E-01 -4.0147E-01 -3.5357E-01 -3.5166E-01 -3.5094E-01
-2.5201E-01 -1.7050E-01 -1.6099E-01 -9.8367E-02 4.5297E-03 3.5392E-02
1.4222E-01 1.5334E-01 3.0606E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.63E-09 7.02E-10 1.74E-09 1.33E-09 1.10E-09 1.79E-09 8.21E-10
1.32E-09
res: 1.42E-08 1.18E-09 9.29E-10 3.71E-10 3.19E-10 2.76E-10 1.26E-08
ene: -7.78E-01 -4.02E-01 -3.93E-01 -3.60E-01 -3.52E-01 -3.50E-01 -2.35E-01
-2.20E-01
ene: -1.84E-01 -5.64E-02 3.18E-02 5.99E-02 1.63E-01 1.76E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2028
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7804E-01 -4.0246E-01 -3.9282E-01 -3.6029E-01 -3.5216E-01 -3.4954E-01
-2.3499E-01 -2.2041E-01 -1.8387E-01 -5.6426E-02 3.1769E-02 5.9872E-02
1.6282E-01 1.7555E-01 2.2802E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.77E-09 1.51E-09 1.23E-09 1.80E-09 1.24E-09 1.61E-09 9.25E-10
3.77E-09
res: 1.88E-08 1.02E-09 9.97E-10 3.52E-10 6.72E-10 3.25E-10 1.32E-08
ene: -7.80E-01 -4.03E-01 -3.95E-01 -3.59E-01 -3.52E-01 -3.50E-01 -2.37E-01
-2.12E-01
ene: -1.80E-01 -6.38E-02 2.60E-02 5.36E-02 1.60E-01 1.69E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2034
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7969E-01 -4.0285E-01 -3.9481E-01 -3.5893E-01 -3.5214E-01 -3.4978E-01
-2.3663E-01 -2.1212E-01 -1.8042E-01 -6.3801E-02 2.5953E-02 5.3569E-02
1.5968E-01 1.6903E-01 2.4212E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.88E-09 8.67E-10 9.97E-10 2.26E-09 1.16E-09 1.95E-09 1.91E-09
3.31E-09
res: 6.67E-09 9.12E-10 4.21E-10 3.80E-10 7.01E-09 1.79E-09 6.73E-08
ene: -7.69E-01 -3.95E-01 -3.80E-01 -3.66E-01 -3.53E-01 -3.49E-01 -2.82E-01
-2.13E-01
ene: -2.01E-01 -1.11E-02 6.54E-02 1.11E-01 1.52E-01 1.96E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2040
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6853E-01 -3.9532E-01 -3.7988E-01 -3.6595E-01 -3.5264E-01 -3.4877E-01
-2.8228E-01 -2.1280E-01 -2.0145E-01 -1.1058E-02 6.5433E-02 1.1068E-01
1.5248E-01 1.9597E-01 2.3135E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.08E-09 9.57E-10 2.22E-09 2.23E-09 1.49E-09 2.15E-09 2.39E-09
7.82E-09
res: 3.72E-09 9.46E-10 4.10E-10 3.65E-10 1.09E-09 1.57E-09 9.18E-09
ene: -7.70E-01 -3.97E-01 -3.82E-01 -3.65E-01 -3.53E-01 -3.49E-01 -2.70E-01
-2.12E-01
ene: -2.06E-01 -1.98E-02 6.13E-02 9.89E-02 1.64E-01 1.94E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2046
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7027E-01 -3.9748E-01 -3.8218E-01 -3.6501E-01 -3.5280E-01 -3.4869E-01
-2.7006E-01 -2.1245E-01 -2.0551E-01 -1.9764E-02 6.1314E-02 9.8947E-02
1.6374E-01 1.9382E-01 2.2026E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.28E-09 1.18E-09 2.15E-09 2.66E-09 2.02E-09 2.10E-09 4.88E-09
7.38E-09
res: 2.81E-09 9.93E-10 3.67E-10 3.49E-10 5.69E-10 7.61E-09 3.98E-09
ene: -7.71E-01 -3.98E-01 -3.83E-01 -3.64E-01 -3.53E-01 -3.49E-01 -2.60E-01
-2.18E-01
ene: -2.07E-01 -2.35E-02 6.00E-02 9.31E-02 1.75E-01 1.94E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2052
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7125E-01 -3.9848E-01 -3.8321E-01 -3.6426E-01 -3.5311E-01 -3.4865E-01
-2.6018E-01 -2.1779E-01 -2.0723E-01 -2.3511E-02 6.0006E-02 9.3104E-02
1.7481E-01 1.9369E-01 2.1375E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.91E-09 6.69E-10 1.56E-09 1.11E-09 1.16E-09 1.29E-09 1.55E-09
1.34E-09
res: 2.05E-09 7.03E-10 5.93E-10 6.66E-09 5.15E-10 8.32E-10 4.38E-10
ene: -7.64E-01 -3.87E-01 -3.73E-01 -3.66E-01 -3.53E-01 -3.50E-01 -3.10E-01
-2.26E-01
ene: -1.89E-01 2.32E-02 6.63E-02 1.32E-01 1.73E-01 2.00E-01 2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2058
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6414E-01 -3.8675E-01 -3.7301E-01 -3.6648E-01 -3.5267E-01 -3.5028E-01
-3.0983E-01 -2.2642E-01 -1.8866E-01 2.3232E-02 6.6291E-02 1.3231E-01
1.7277E-01 1.9981E-01 2.0557E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.03E-09 1.22E-09 1.85E-09 1.37E-09 1.62E-09 1.50E-09 2.18E-09
3.71E-09
res: 5.30E-09 5.42E-10 5.49E-10 5.95E-09 4.48E-10 6.08E-09 2.02E-09
ene: -7.64E-01 -3.87E-01 -3.73E-01 -3.66E-01 -3.53E-01 -3.50E-01 -3.08E-01
-2.32E-01
ene: -1.89E-01 2.19E-02 7.38E-02 1.32E-01 1.69E-01 1.97E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2064
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6417E-01 -3.8682E-01 -3.7275E-01 -3.6627E-01 -3.5307E-01 -3.4952E-01
-3.0776E-01 -2.3159E-01 -1.8870E-01 2.1855E-02 7.3767E-02 1.3249E-01
1.6940E-01 1.9659E-01 2.2199E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.04E-09 1.23E-09 2.21E-09 2.85E-09 2.28E-09 1.62E-09 1.86E-09
6.90E-09
res: 1.10E-08 5.87E-10 6.11E-10 6.15E-09 1.05E-09 1.54E-08 2.72E-07
ene: -7.64E-01 -3.87E-01 -3.72E-01 -3.66E-01 -3.54E-01 -3.48E-01 -3.02E-01
-2.44E-01
ene: -1.89E-01 1.98E-02 8.97E-02 1.34E-01 1.64E-01 2.03E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2070
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6425E-01 -3.8697E-01 -3.7197E-01 -3.6609E-01 -3.5383E-01 -3.4792E-01
-3.0161E-01 -2.4432E-01 -1.8885E-01 1.9751E-02 8.9723E-02 1.3397E-01
1.6441E-01 2.0322E-01 2.4118E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 3.15E-09 1.22E-09 1.75E-09 2.78E-09 1.53E-09 1.83E-09 1.70E-09
1.66E-09
res: 7.75E-09 5.88E-10 6.89E-10 4.86E-09 1.36E-09 9.86E-09 1.62E-07
ene: -7.64E-01 -3.87E-01 -3.71E-01 -3.66E-01 -3.54E-01 -3.47E-01 -2.94E-01
-2.57E-01
ene: -1.89E-01 1.86E-02 1.01E-01 1.37E-01 1.65E-01 2.09E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2076
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6430E-01 -3.8708E-01 -3.7112E-01 -3.6626E-01 -3.5439E-01 -3.4670E-01
-2.9360E-01 -2.5727E-01 -1.8899E-01 1.8580E-02 1.0130E-01 1.3715E-01
1.6520E-01 2.0931E-01 2.3461E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.00E-09 1.40E-09 1.87E-09 1.73E-09 1.49E-09 1.34E-09 1.99E-09
4.62E-09
res: 1.29E-08 8.20E-10 4.41E-10 5.42E-10 4.38E-09 3.02E-09 2.83E-07
ene: -7.66E-01 -3.92E-01 -3.76E-01 -3.66E-01 -3.53E-01 -3.49E-01 -2.93E-01
-2.24E-01
ene: -1.95E-01 2.94E-03 7.46E-02 1.26E-01 1.49E-01 1.99E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2082
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6637E-01 -3.9179E-01 -3.7621E-01 -3.6646E-01 -3.5297E-01 -3.4881E-01
-2.9327E-01 -2.2440E-01 -1.9508E-01 2.9372E-03 7.4568E-02 1.2610E-01
1.4888E-01 1.9942E-01 2.4387E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.96E-09 1.09E-09 2.86E-09 3.13E-09 1.66E-09 2.30E-09 1.18E-09
1.42E-09
res: 1.54E-08 4.36E-10 1.08E-09 1.36E-08 2.26E-09 2.59E-08 1.71E-07
ene: -7.63E-01 -3.82E-01 -3.69E-01 -3.65E-01 -3.55E-01 -3.44E-01 -3.06E-01
-2.68E-01
ene: -1.84E-01 3.51E-02 1.09E-01 1.38E-01 1.90E-01 2.07E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2088
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6257E-01 -3.8165E-01 -3.6912E-01 -3.6534E-01 -3.5529E-01 -3.4360E-01
-3.0613E-01 -2.6760E-01 -1.8400E-01 3.5138E-02 1.0933E-01 1.3760E-01
1.8993E-01 2.0718E-01 2.2336E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.05E-09 1.71E-09 6.02E-09 1.95E-09 1.79E-09 4.10E-09 1.43E-09
7.38E-10
res: 2.88E-08 5.03E-10 2.38E-09 2.97E-08 2.09E-09 1.47E-07 2.33E-06
ene: -7.62E-01 -3.78E-01 -3.68E-01 -3.66E-01 -3.57E-01 -3.37E-01 -3.04E-01
-2.88E-01
ene: -1.81E-01 4.45E-02 1.30E-01 1.40E-01 1.82E-01 2.12E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2094
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6164E-01 -3.7758E-01 -3.6770E-01 -3.6591E-01 -3.5671E-01 -3.3715E-01
-3.0446E-01 -2.8828E-01 -1.8137E-01 4.4489E-02 1.2958E-01 1.4042E-01
1.8151E-01 2.1218E-01 2.3814E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.41E-09 1.26E-09 1.70E-09 1.96E-09 1.41E-09 2.00E-09 4.16E-09
7.12E-10
res: 1.37E-08 1.03E-09 6.04E-10 3.49E-10 2.94E-10 4.18E-10 2.37E-08
ene: -7.75E-01 -4.01E-01 -3.89E-01 -3.62E-01 -3.52E-01 -3.49E-01 -2.44E-01
-2.19E-01
ene: -1.96E-01 -4.22E-02 4.34E-02 7.29E-02 1.69E-01 1.89E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2100
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7504E-01 -4.0125E-01 -3.8885E-01 -3.6229E-01 -3.5250E-01 -3.4912E-01
-2.4401E-01 -2.1916E-01 -1.9580E-01 -4.2238E-02 4.3351E-02 7.2918E-02
1.6889E-01 1.8851E-01 2.1115E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.02E-09 1.22E-09 1.93E-09 3.12E-09 2.35E-09 1.63E-09 2.72E-09
3.40E-09
res: 4.53E-09 8.36E-10 2.32E-10 3.96E-10 1.15E-08 3.22E-09 4.31E-08
ene: -7.67E-01 -3.94E-01 -3.77E-01 -3.66E-01 -3.54E-01 -3.48E-01 -2.77E-01
-2.39E-01
ene: -1.98E-01 -2.59E-03 8.04E-02 1.19E-01 1.67E-01 2.00E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2106
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6741E-01 -3.9358E-01 -3.7669E-01 -3.6573E-01 -3.5376E-01 -3.4812E-01
-2.7715E-01 -2.3875E-01 -1.9775E-01 -2.5937E-03 8.0425E-02 1.1907E-01
1.6707E-01 1.9954E-01 2.3734E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.39E-09 1.39E-09 6.75E-10 1.04E-09 1.11E-09 1.48E-09 1.79E-09
6.89E-09
res: 1.97E-08 9.32E-10 1.05E-09 3.82E-10 4.07E-10 3.82E-10 2.72E-07
ene: -7.83E-01 -4.03E-01 -3.99E-01 -3.56E-01 -3.52E-01 -3.50E-01 -2.46E-01
-1.88E-01
ene: -1.68E-01 -8.37E-02 1.21E-02 4.13E-02 1.49E-01 1.58E-01 2.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2112
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8335E-01 -4.0305E-01 -3.9918E-01 -3.5570E-01 -3.5183E-01 -3.5045E-01
-2.4617E-01 -1.8811E-01 -1.6786E-01 -8.3721E-02 1.2129E-02 4.1300E-02
1.4927E-01 1.5751E-01 2.7792E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3985E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 6.9062E-08 at reduced coord. 0.2000 0.4000 0.5083
ETOT 6 -77.984721341482 -1.455E-05 2.329E-06 2.365E+02 1.841E-03
8.353E-02
scprqt: <Vxc>= -1.5454152E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 25.9 -25.7 0.691
0.278 -0.509E-01
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 5.90E-06 1.35E-06 1.28E-06 7.06E-07 5.92E-08 4.59E-07 1.02E-05
2.13E-06
res: 1.42E-06 3.33E-06 5.87E-06 1.49E-06 1.69E-06 2.95E-06 5.95E-07
ene: -7.88E-01 -4.03E-01 -4.02E-01 -3.54E-01 -3.51E-01 -3.51E-01 -2.54E-01
-1.72E-01
ene: -1.63E-01 -9.83E-02 4.55E-03 3.45E-02 1.42E-01 1.53E-01 3.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2118
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8793E-01 -4.0334E-01 -4.0197E-01 -3.5351E-01 -3.5150E-01 -3.5076E-01
-2.5375E-01 -1.7231E-01 -1.6311E-01 -9.8284E-02 4.5516E-03 3.4518E-02
1.4201E-01 1.5287E-01 3.0635E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 5.70E-06 1.58E-06 1.18E-06 1.07E-06 6.97E-08 4.91E-07 8.88E-06
3.08E-06
res: 1.34E-06 4.51E-06 5.19E-06 1.53E-06 2.43E-06 1.38E-06 1.65E-06
ene: -7.81E-01 -4.03E-01 -3.93E-01 -3.60E-01 -3.52E-01 -3.49E-01 -2.37E-01
-2.22E-01
ene: -1.86E-01 -5.61E-02 3.12E-02 5.93E-02 1.62E-01 1.76E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2124
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8068E-01 -4.0299E-01 -3.9330E-01 -3.6030E-01 -3.5200E-01 -3.4933E-01
-2.3661E-01 -2.2208E-01 -1.8588E-01 -5.6105E-02 3.1239E-02 5.9301E-02
1.6235E-01 1.7561E-01 2.2824E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 5.75E-06 1.45E-06 1.27E-06 1.01E-06 7.42E-08 4.90E-07 9.90E-06
1.92E-06
res: 1.70E-06 4.39E-06 5.43E-06 1.48E-06 2.46E-06 1.51E-06 1.21E-06
ene: -7.82E-01 -4.03E-01 -3.95E-01 -3.59E-01 -3.52E-01 -3.50E-01 -2.38E-01
-2.14E-01
ene: -1.82E-01 -6.36E-02 2.55E-02 5.29E-02 1.59E-01 1.69E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2130
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8232E-01 -4.0338E-01 -3.9530E-01 -3.5894E-01 -3.5197E-01 -3.4958E-01
-2.3844E-01 -2.1362E-01 -1.8242E-01 -6.3578E-02 2.5520E-02 5.2920E-02
1.5911E-01 1.6908E-01 2.4241E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 5.30E-06 1.88E-06 1.05E-06 1.19E-06 6.83E-08 4.33E-07 3.18E-06
1.14E-06
res: 6.93E-06 4.10E-06 2.95E-06 1.90E-06 2.60E-06 1.50E-06 1.80E-06
ene: -7.71E-01 -3.96E-01 -3.80E-01 -3.66E-01 -3.52E-01 -3.49E-01 -2.83E-01
-2.15E-01
ene: -2.04E-01 -1.02E-02 6.49E-02 1.11E-01 1.53E-01 1.95E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2136
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7125E-01 -3.9594E-01 -3.8031E-01 -3.6597E-01 -3.5248E-01 -3.4859E-01
-2.8321E-01 -2.1473E-01 -2.0392E-01 -1.0191E-02 6.4852E-02 1.1059E-01
1.5285E-01 1.9549E-01 2.3134E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 5.38E-06 1.76E-06 1.13E-06 1.20E-06 7.86E-08 4.61E-07 3.29E-06
2.31E-06
res: 6.34E-06 4.48E-06 3.22E-06 1.90E-06 1.97E-06 1.60E-06 1.77E-06
ene: -7.73E-01 -3.98E-01 -3.83E-01 -3.65E-01 -3.53E-01 -3.48E-01 -2.71E-01
-2.14E-01
ene: -2.08E-01 -1.90E-02 6.05E-02 9.87E-02 1.64E-01 1.93E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2142
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7298E-01 -3.9805E-01 -3.8264E-01 -3.6504E-01 -3.5264E-01 -3.4849E-01
-2.7107E-01 -2.1443E-01 -2.0779E-01 -1.9008E-02 6.0536E-02 9.8733E-02
1.6420E-01 1.9337E-01 2.2021E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 5.44E-06 1.58E-06 1.26E-06 1.20E-06 9.26E-08 4.75E-07 3.23E-06
3.13E-06
res: 6.20E-06 4.73E-06 3.22E-06 1.90E-06 2.05E-06 1.72E-06 1.58E-06
ene: -7.74E-01 -3.99E-01 -3.84E-01 -3.64E-01 -3.53E-01 -3.48E-01 -2.61E-01
-2.20E-01
ene: -2.09E-01 -2.28E-02 5.91E-02 9.28E-02 1.75E-01 1.93E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2148
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7395E-01 -3.9902E-01 -3.8369E-01 -3.6429E-01 -3.5295E-01 -3.4845E-01
-2.6124E-01 -2.1976E-01 -2.0939E-01 -2.2821E-02 5.9106E-02 9.2833E-02
1.7503E-01 1.9342E-01 2.1378E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 5.20E-06 2.16E-06 9.69E-07 1.10E-06 5.62E-08 2.92E-07 3.11E-06
1.03E-06
res: 6.23E-06 2.86E-06 2.03E-06 2.67E-06 1.59E-06 1.35E-06 6.38E-07
ene: -7.67E-01 -3.87E-01 -3.73E-01 -3.66E-01 -3.53E-01 -3.50E-01 -3.11E-01
-2.28E-01
ene: -1.91E-01 2.44E-02 6.69E-02 1.32E-01 1.73E-01 1.99E-01 2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2154
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6691E-01 -3.8748E-01 -3.7339E-01 -3.6644E-01 -3.5251E-01 -3.5018E-01
-3.1052E-01 -2.2834E-01 -1.9143E-01 2.4432E-02 6.6862E-02 1.3171E-01
1.7322E-01 1.9948E-01 2.0492E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 5.16E-06 2.03E-06 1.05E-06 1.12E-06 6.97E-08 3.53E-07 3.12E-06
1.29E-06
res: 6.14E-06 3.00E-06 2.24E-06 2.91E-06 1.31E-06 1.88E-06 7.00E-07
ene: -7.67E-01 -3.88E-01 -3.73E-01 -3.66E-01 -3.53E-01 -3.49E-01 -3.08E-01
-2.33E-01
ene: -1.91E-01 2.30E-02 7.42E-02 1.32E-01 1.70E-01 1.96E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2160
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6694E-01 -3.8750E-01 -3.7313E-01 -3.6626E-01 -3.5291E-01 -3.4941E-01
-3.0848E-01 -2.3344E-01 -1.9146E-01 2.3033E-02 7.4189E-02 1.3201E-01
1.6963E-01 1.9604E-01 2.2183E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 5.08E-06 1.76E-06 1.21E-06 1.15E-06 9.32E-08 4.90E-07 3.10E-06
2.04E-06
res: 6.03E-06 3.28E-06 2.52E-06 3.35E-06 1.58E-06 1.78E-06 1.21E-06
ene: -7.67E-01 -3.88E-01 -3.72E-01 -3.66E-01 -3.54E-01 -3.48E-01 -3.02E-01
-2.46E-01
ene: -1.92E-01 2.09E-02 8.96E-02 1.34E-01 1.64E-01 2.03E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2166
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6701E-01 -3.8756E-01 -3.7237E-01 -3.6613E-01 -3.5368E-01 -3.4782E-01
-3.0242E-01 -2.4602E-01 -1.9159E-01 2.0892E-02 8.9622E-02 1.3395E-01
1.6433E-01 2.0277E-01 2.4160E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 5.02E-06 1.64E-06 1.32E-06 1.19E-06 1.09E-07 6.03E-07 3.08E-06
2.76E-06
res: 5.95E-06 3.51E-06 1.89E-06 3.26E-06 1.84E-06 1.72E-06 1.87E-06
ene: -7.67E-01 -3.88E-01 -3.72E-01 -3.66E-01 -3.54E-01 -3.47E-01 -2.94E-01
-2.59E-01
ene: -1.92E-01 1.97E-02 1.01E-01 1.38E-01 1.65E-01 2.09E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2172
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6707E-01 -3.8760E-01 -3.7153E-01 -3.6633E-01 -3.5424E-01 -3.4661E-01
-2.9448E-01 -2.5886E-01 -1.9171E-01 1.9697E-02 1.0051E-01 1.3763E-01
1.6508E-01 2.0907E-01 2.3538E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 5.21E-06 1.85E-06 1.08E-06 1.18E-06 7.36E-08 4.14E-07 3.06E-06
1.39E-06
res: 6.59E-06 3.64E-06 2.59E-06 2.17E-06 2.79E-06 1.59E-06 1.87E-06
ene: -7.69E-01 -3.92E-01 -3.77E-01 -3.66E-01 -3.53E-01 -3.49E-01 -2.94E-01
-2.26E-01
ene: -1.98E-01 3.94E-03 7.42E-02 1.26E-01 1.49E-01 1.99E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2178
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6912E-01 -3.9242E-01 -3.7663E-01 -3.6647E-01 -3.5280E-01 -3.4865E-01
-2.9412E-01 -2.2626E-01 -1.9769E-01 3.9397E-03 7.4204E-02 1.2620E-01
1.4891E-01 1.9897E-01 2.4408E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 4.94E-06 1.64E-06 1.29E-06 1.06E-06 1.13E-07 7.00E-07 3.26E-06
2.79E-06
res: 5.59E-06 3.05E-06 2.93E-06 3.07E-06 1.81E-06 1.66E-06 1.58E-06
ene: -7.65E-01 -3.82E-01 -3.69E-01 -3.65E-01 -3.55E-01 -3.44E-01 -3.07E-01
-2.69E-01
ene: -1.87E-01 3.64E-02 1.10E-01 1.37E-01 1.90E-01 2.07E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2184
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6534E-01 -3.8216E-01 -3.6936E-01 -3.6548E-01 -3.5517E-01 -3.4361E-01
-3.0695E-01 -2.6912E-01 -1.8685E-01 3.6375E-02 1.0958E-01 1.3720E-01
1.9025E-01 2.0686E-01 2.2376E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 4.69E-06 1.57E-06 1.33E-06 8.57E-07 1.30E-07 5.80E-07 3.56E-06
3.08E-06
res: 5.21E-06 3.05E-06 3.34E-06 2.47E-06 1.05E-06 1.22E-06 1.63E-06
ene: -7.64E-01 -3.78E-01 -3.68E-01 -3.66E-01 -3.57E-01 -3.37E-01 -3.05E-01
-2.90E-01
ene: -1.84E-01 4.58E-02 1.30E-01 1.40E-01 1.83E-01 2.12E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2190
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6443E-01 -3.7804E-01 -3.6782E-01 -3.6608E-01 -3.5662E-01 -3.3718E-01
-3.0541E-01 -2.8968E-01 -1.8428E-01 4.5761E-02 1.3007E-01 1.3980E-01
1.8281E-01 2.1169E-01 2.3810E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 5.60E-06 1.60E-06 1.20E-06 1.14E-06 7.90E-08 4.82E-07 4.40E-06
6.72E-06
res: 1.65E-06 4.64E-06 4.39E-06 1.67E-06 2.25E-06 1.29E-06 2.11E-06
ene: -7.78E-01 -4.02E-01 -3.89E-01 -3.62E-01 -3.52E-01 -3.49E-01 -2.45E-01
-2.21E-01
ene: -1.98E-01 -4.18E-02 4.26E-02 7.25E-02 1.69E-01 1.89E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2196
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7770E-01 -4.0180E-01 -3.8933E-01 -3.6231E-01 -3.5233E-01 -3.4891E-01
-2.4519E-01 -2.2130E-01 -1.9772E-01 -4.1758E-02 4.2636E-02 7.2489E-02
1.6864E-01 1.8856E-01 2.1124E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 5.20E-06 1.63E-06 1.31E-06 1.21E-06 1.01E-07 4.98E-07 2.99E-06
2.66E-06
res: 6.53E-06 4.49E-06 2.17E-06 2.23E-06 2.60E-06 1.54E-06 1.83E-06
ene: -7.70E-01 -3.94E-01 -3.77E-01 -3.66E-01 -3.54E-01 -3.48E-01 -2.78E-01
-2.40E-01
ene: -2.00E-01 -1.67E-03 7.95E-02 1.19E-01 1.67E-01 1.99E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2202
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7015E-01 -3.9412E-01 -3.7716E-01 -3.6578E-01 -3.5360E-01 -3.4794E-01
-2.7811E-01 -2.4046E-01 -2.0026E-01 -1.6746E-03 7.9455E-02 1.1900E-01
1.6742E-01 1.9926E-01 2.3738E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 5.85E-06 1.36E-06 1.30E-06 8.26E-07 6.67E-08 4.83E-07 1.00E-05
2.07E-06
res: 1.63E-06 3.89E-06 5.81E-06 1.46E-06 2.00E-06 2.54E-06 7.87E-07
ene: -7.86E-01 -4.04E-01 -4.00E-01 -3.56E-01 -3.52E-01 -3.50E-01 -2.48E-01
-1.90E-01
ene: -1.70E-01 -8.37E-02 1.20E-02 4.05E-02 1.49E-01 1.57E-01 2.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2208
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8594E-01 -4.0356E-01 -3.9968E-01 -3.5568E-01 -3.5167E-01 -3.5025E-01
-2.4795E-01 -1.8971E-01 -1.6994E-01 -8.3658E-02 1.1986E-02 4.0494E-02
1.4890E-01 1.5725E-01 2.7823E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3984E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 6.4781E-08 at reduced coord. 0.2000 0.4000 0.5083
ETOT 7 -77.986908645310 -2.187E-03 1.018E-05 1.745E+02 1.994E-02
6.359E-02
scprqt: <Vxc>= -1.5394383E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 5.09 121. -125.
0.206 -0.737E-01
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.20E-05 2.11E-05 2.02E-05 7.49E-06 6.74E-07 5.50E-06 1.35E-04
3.25E-05
res: 2.12E-05 8.50E-05 1.01E-04 2.30E-05 2.51E-05 5.18E-05 7.45E-06
ene: -8.00E-01 -4.07E-01 -4.06E-01 -3.55E-01 -3.53E-01 -3.52E-01 -2.61E-01
-1.81E-01
ene: -1.73E-01 -9.83E-02 6.93E-03 3.13E-02 1.42E-01 1.52E-01 3.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2214
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9990E-01 -4.0746E-01 -4.0607E-01 -3.5512E-01 -3.5271E-01 -3.5186E-01
-2.6145E-01 -1.8081E-01 -1.7261E-01 -9.8325E-02 6.9298E-03 3.1294E-02
1.4176E-01 1.5214E-01 3.0597E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.90E-05 2.43E-05 1.87E-05 1.26E-05 7.44E-07 6.44E-06 1.16E-04
3.68E-05
res: 1.97E-05 1.09E-04 8.61E-05 3.17E-05 3.91E-05 3.03E-05 2.44E-05
ene: -7.93E-01 -4.07E-01 -3.97E-01 -3.62E-01 -3.53E-01 -3.50E-01 -2.44E-01
-2.30E-01
ene: -1.95E-01 -5.46E-02 3.05E-02 5.77E-02 1.61E-01 1.77E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2220
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9286E-01 -4.0722E-01 -3.9729E-01 -3.6222E-01 -3.5321E-01 -3.5032E-01
-2.4392E-01 -2.3017E-01 -1.9506E-01 -5.4616E-02 3.0483E-02 5.7704E-02
1.6126E-01 1.7656E-01 2.2831E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.97E-05 2.26E-05 1.99E-05 1.16E-05 8.07E-07 6.42E-06 1.27E-04
2.76E-05
res: 2.44E-05 1.07E-04 9.21E-05 2.91E-05 3.82E-05 3.34E-05 1.66E-05
ene: -7.94E-01 -4.08E-01 -3.99E-01 -3.61E-01 -3.53E-01 -3.51E-01 -2.46E-01
-2.21E-01
ene: -1.92E-01 -6.26E-02 2.54E-02 5.09E-02 1.58E-01 1.70E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2226
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9445E-01 -4.0755E-01 -3.9933E-01 -3.6082E-01 -3.5318E-01 -3.5057E-01
-2.4639E-01 -2.2110E-01 -1.9156E-01 -6.2576E-02 2.5369E-02 5.0928E-02
1.5771E-01 1.7000E-01 2.4249E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.41E-05 2.81E-05 1.66E-05 1.49E-05 6.84E-07 5.64E-06 4.63E-05
1.72E-05
res: 7.31E-05 9.45E-05 3.95E-05 4.19E-05 4.66E-05 3.46E-05 3.45E-05
ene: -7.84E-01 -4.01E-01 -3.84E-01 -3.68E-01 -3.54E-01 -3.50E-01 -2.88E-01
-2.24E-01
ene: -2.15E-01 -6.02E-03 6.25E-02 1.11E-01 1.55E-01 1.94E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2232
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8373E-01 -4.0051E-01 -3.8407E-01 -3.6795E-01 -3.5368E-01 -3.4967E-01
-2.8842E-01 -2.2373E-01 -2.1464E-01 -6.0241E-03 6.2538E-02 1.1108E-01
1.5475E-01 1.9390E-01 2.3210E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.50E-05 2.67E-05 1.78E-05 1.47E-05 8.19E-07 6.03E-06 4.73E-05
3.16E-05
res: 6.80E-05 1.04E-04 4.46E-05 4.26E-05 3.41E-05 3.29E-05 3.29E-05
ene: -7.85E-01 -4.02E-01 -3.86E-01 -3.67E-01 -3.54E-01 -3.50E-01 -2.77E-01
-2.24E-01
ene: -2.18E-01 -1.53E-02 5.77E-02 9.88E-02 1.66E-01 1.92E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2238
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8541E-01 -4.0247E-01 -3.8650E-01 -3.6705E-01 -3.5384E-01 -3.4953E-01
-2.7655E-01 -2.2360E-01 -2.1780E-01 -1.5286E-02 5.7738E-02 9.8789E-02
1.6633E-01 1.9170E-01 2.2079E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.54E-05 2.44E-05 1.94E-05 1.44E-05 1.01E-06 6.26E-06 4.62E-05
4.09E-05
res: 6.81E-05 1.10E-04 4.57E-05 4.27E-05 3.59E-05 2.82E-05 3.01E-05
ene: -7.86E-01 -4.03E-01 -3.88E-01 -3.66E-01 -3.54E-01 -3.49E-01 -2.67E-01
-2.29E-01
ene: -2.19E-01 -1.93E-02 5.60E-02 9.27E-02 1.76E-01 1.92E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2244
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8634E-01 -4.0331E-01 -3.8764E-01 -3.6633E-01 -3.5415E-01 -3.4948E-01
-2.6686E-01 -2.2893E-01 -2.1901E-01 -1.9313E-02 5.5960E-02 9.2685E-02
1.7634E-01 1.9220E-01 2.1458E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.19E-05 3.05E-05 1.54E-05 1.56E-05 5.44E-07 3.96E-06 4.59E-05
1.58E-05
res: 5.76E-05 5.51E-05 4.77E-05 5.53E-05 3.61E-05 2.42E-05 1.12E-05
ene: -7.80E-01 -3.92E-01 -3.77E-01 -3.68E-01 -3.54E-01 -3.52E-01 -3.15E-01
-2.37E-01
ene: -2.03E-01 2.99E-02 6.88E-02 1.29E-01 1.77E-01 1.99E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2250
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7953E-01 -3.9248E-01 -3.7696E-01 -3.6833E-01 -3.5372E-01 -3.5158E-01
-3.1479E-01 -2.3737E-01 -2.0318E-01 2.9872E-02 6.8760E-02 1.2945E-01
1.7678E-01 1.9869E-01 2.0319E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.16E-05 2.92E-05 1.60E-05 1.56E-05 7.04E-07 4.81E-06 4.62E-05
1.96E-05
res: 5.65E-05 5.85E-05 4.83E-05 6.02E-05 2.97E-05 3.47E-05 1.68E-05
ene: -7.80E-01 -3.92E-01 -3.77E-01 -3.68E-01 -3.54E-01 -3.51E-01 -3.13E-01
-2.42E-01
ene: -2.03E-01 2.85E-02 7.54E-02 1.30E-01 1.72E-01 1.95E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2256
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7956E-01 -3.9235E-01 -3.7670E-01 -3.6825E-01 -3.5415E-01 -3.5080E-01
-3.1288E-01 -2.4222E-01 -2.0320E-01 2.8479E-02 7.5363E-02 1.3048E-01
1.7196E-01 1.9451E-01 2.2216E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.10E-05 2.62E-05 1.74E-05 1.55E-05 9.94E-07 6.68E-06 4.62E-05
2.97E-05
res: 5.54E-05 6.43E-05 4.52E-05 6.81E-05 3.31E-05 3.72E-05 2.80E-05
ene: -7.80E-01 -3.92E-01 -3.76E-01 -3.68E-01 -3.55E-01 -3.49E-01 -3.07E-01
-2.54E-01
ene: -2.03E-01 2.64E-02 8.84E-02 1.35E-01 1.65E-01 2.02E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2262
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7962E-01 -3.9208E-01 -3.7596E-01 -3.6828E-01 -3.5493E-01 -3.4921E-01
-3.0714E-01 -2.5426E-01 -2.0327E-01 2.6360E-02 8.8434E-02 1.3475E-01
1.6501E-01 2.0159E-01 2.4444E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 3.07E-05 2.49E-05 1.86E-05 1.54E-05 1.27E-06 8.15E-06 4.59E-05
4.03E-05
res: 5.53E-05 6.76E-05 2.55E-05 6.36E-05 3.18E-05 3.97E-05 3.55E-05
ene: -7.80E-01 -3.92E-01 -3.75E-01 -3.69E-01 -3.55E-01 -3.48E-01 -2.99E-01
-2.67E-01
ene: -2.03E-01 2.52E-02 9.67E-02 1.41E-01 1.65E-01 2.09E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2268
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7968E-01 -3.9189E-01 -3.7519E-01 -3.6853E-01 -3.5549E-01 -3.4801E-01
-2.9948E-01 -2.6668E-01 -2.0336E-01 2.5184E-02 9.6711E-02 1.4056E-01
1.6523E-01 2.0856E-01 2.3973E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.27E-05 2.75E-05 1.68E-05 1.52E-05 7.51E-07 5.45E-06 4.53E-05
2.08E-05
res: 6.56E-05 7.97E-05 3.70E-05 4.64E-05 5.24E-05 3.66E-05 4.32E-05
ene: -7.82E-01 -3.97E-01 -3.80E-01 -3.68E-01 -3.54E-01 -3.50E-01 -2.99E-01
-2.35E-01
ene: -2.09E-01 8.75E-03 7.23E-02 1.27E-01 1.50E-01 1.98E-01 2.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2274
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8166E-01 -3.9706E-01 -3.8036E-01 -3.6846E-01 -3.5401E-01 -3.4982E-01
-2.9904E-01 -2.3505E-01 -2.0887E-01 8.7532E-03 7.2334E-02 1.2743E-01
1.4972E-01 1.9766E-01 2.4584E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.95E-05 2.44E-05 1.70E-05 1.49E-05 1.20E-06 9.50E-06 4.92E-05
4.11E-05
res: 4.75E-05 5.35E-05 6.16E-05 6.30E-05 3.53E-05 3.05E-05 2.84E-05
ene: -7.78E-01 -3.86E-01 -3.72E-01 -3.68E-01 -3.57E-01 -3.45E-01 -3.12E-01
-2.77E-01
ene: -1.99E-01 4.22E-02 1.10E-01 1.37E-01 1.93E-01 2.06E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2280
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7801E-01 -3.8645E-01 -3.7239E-01 -3.6795E-01 -3.5654E-01 -3.4544E-01
-3.1174E-01 -2.7672E-01 -1.9894E-01 4.2187E-02 1.0954E-01 1.3678E-01
1.9263E-01 2.0580E-01 2.2687E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.75E-05 2.34E-05 1.65E-05 1.27E-05 1.35E-06 6.63E-06 5.37E-05
4.69E-05
res: 4.19E-05 5.13E-05 6.98E-05 5.54E-05 2.14E-05 2.49E-05 1.81E-05
ene: -7.77E-01 -3.82E-01 -3.70E-01 -3.69E-01 -3.58E-01 -3.39E-01 -3.11E-01
-2.97E-01
ene: -1.97E-01 5.16E-02 1.29E-01 1.41E-01 1.90E-01 2.10E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2286
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7712E-01 -3.8218E-01 -3.7032E-01 -3.6870E-01 -3.5810E-01 -3.3910E-01
-3.1074E-01 -2.9680E-01 -1.9660E-01 5.1621E-02 1.2896E-01 1.4071E-01
1.8960E-01 2.0985E-01 2.3922E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.76E-05 2.46E-05 1.89E-05 1.37E-05 8.41E-07 6.35E-06 6.10E-05
7.71E-05
res: 2.37E-05 1.11E-04 7.05E-05 3.67E-05 3.94E-05 2.65E-05 3.22E-05
ene: -7.90E-01 -4.06E-01 -3.93E-01 -3.64E-01 -3.54E-01 -3.50E-01 -2.51E-01
-2.31E-01
ene: -2.07E-01 -3.94E-02 4.07E-02 7.16E-02 1.68E-01 1.89E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2292
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8998E-01 -4.0606E-01 -3.9329E-01 -3.6429E-01 -3.5354E-01 -3.4990E-01
-2.5112E-01 -2.3094E-01 -2.0664E-01 -3.9401E-02 4.0740E-02 7.1584E-02
1.6830E-01 1.8931E-01 2.1116E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.26E-05 2.50E-05 1.95E-05 1.48E-05 1.15E-06 6.57E-06 4.33E-05
3.76E-05
res: 6.60E-05 9.75E-05 2.56E-05 4.89E-05 4.13E-05 3.62E-05 3.32E-05
ene: -7.83E-01 -3.98E-01 -3.81E-01 -3.68E-01 -3.55E-01 -3.49E-01 -2.83E-01
-2.49E-01
ene: -2.11E-01 2.99E-03 7.55E-02 1.20E-01 1.69E-01 1.99E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2298
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8266E-01 -3.9841E-01 -3.8108E-01 -3.6786E-01 -3.5480E-01 -3.4907E-01
-2.8343E-01 -2.4868E-01 -2.1115E-01 2.9891E-03 7.5495E-02 1.1973E-01
1.6890E-01 1.9857E-01 2.3837E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.12E-05 2.13E-05 2.04E-05 9.09E-06 7.42E-07 6.15E-06 1.31E-04
3.19E-05
res: 2.36E-05 9.60E-05 1.00E-04 2.44E-05 2.88E-05 4.83E-05 9.94E-06
ene: -7.98E-01 -4.08E-01 -4.04E-01 -3.57E-01 -3.53E-01 -3.51E-01 -2.56E-01
-1.97E-01
ene: -1.79E-01 -8.36E-02 1.35E-02 3.77E-02 1.48E-01 1.57E-01 2.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2304
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9797E-01 -4.0770E-01 -4.0375E-01 -3.5743E-01 -3.5287E-01 -3.5128E-01
-2.5580E-01 -1.9748E-01 -1.7931E-01 -8.3579E-02 1.3475E-02 3.7653E-02
1.4801E-01 1.5730E-01 2.7811E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3996E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 4.8530E-08 at reduced coord. 0.0000 0.0000 0.5167
ETOT 8 -77.990620156000 -3.712E-03 1.346E-04 2.880E+01 5.581E-02
7.779E-03
scprqt: <Vxc>= -1.5146054E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.810 1.09 122.
-123. 0.488E-01
ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.08E-06 1.30E-06 1.26E-06 9.34E-07 1.40E-07 8.31E-07 8.13E-06
1.97E-06
res: 1.37E-06 8.25E-06 1.15E-05 3.53E-06 3.50E-06 4.22E-06 1.24E-06
ene: -8.01E-01 -4.07E-01 -4.05E-01 -3.54E-01 -3.51E-01 -3.50E-01 -2.61E-01
-1.81E-01
ene: -1.73E-01 -9.64E-02 9.86E-03 3.32E-02 1.44E-01 1.55E-01 3.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2310
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0072E-01 -4.0665E-01 -4.0526E-01 -3.5360E-01 -3.5104E-01 -3.5018E-01
-2.6100E-01 -1.8092E-01 -1.7288E-01 -9.6382E-02 9.8633E-03 3.3169E-02
1.4390E-01 1.5459E-01 3.0736E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.98E-06 1.50E-06 1.19E-06 1.12E-06 1.61E-07 9.80E-07 7.00E-06
1.95E-06
res: 1.31E-06 9.38E-06 1.01E-05 3.94E-06 4.39E-06 3.31E-06 1.63E-06
ene: -7.94E-01 -4.06E-01 -3.96E-01 -3.61E-01 -3.52E-01 -3.49E-01 -2.43E-01
-2.30E-01
ene: -1.95E-01 -5.20E-02 3.19E-02 6.04E-02 1.64E-01 1.79E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2316
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9372E-01 -4.0646E-01 -3.9646E-01 -3.6076E-01 -3.5154E-01 -3.4859E-01
-2.4346E-01 -2.3020E-01 -1.9528E-01 -5.2020E-02 3.1915E-02 6.0388E-02
1.6362E-01 1.7895E-01 2.3000E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.00E-06 1.41E-06 1.24E-06 1.07E-06 1.74E-07 9.68E-07 7.39E-06
1.84E-06
res: 1.47E-06 9.32E-06 1.09E-05 3.88E-06 4.31E-06 3.40E-06 1.17E-06
ene: -7.95E-01 -4.07E-01 -3.99E-01 -3.59E-01 -3.52E-01 -3.49E-01 -2.46E-01
-2.21E-01
ene: -1.92E-01 -6.01E-02 2.71E-02 5.35E-02 1.60E-01 1.72E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2322
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9530E-01 -4.0678E-01 -3.9851E-01 -3.5936E-01 -3.5152E-01 -3.4884E-01
-2.4600E-01 -2.2104E-01 -1.9178E-01 -6.0146E-02 2.7088E-02 5.3458E-02
1.5998E-01 1.7242E-01 2.4412E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.83E-06 1.71E-06 1.11E-06 1.25E-06 1.66E-07 8.52E-07 3.26E-06
1.21E-06
res: 4.28E-06 8.02E-06 4.42E-06 4.11E-06 4.77E-06 4.58E-06 4.88E-06
ene: -7.85E-01 -4.00E-01 -3.83E-01 -3.66E-01 -3.52E-01 -3.48E-01 -2.88E-01
-2.24E-01
ene: -2.15E-01 -2.52E-03 6.30E-02 1.14E-01 1.57E-01 1.96E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2328
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8463E-01 -3.9987E-01 -3.8318E-01 -3.6646E-01 -3.5202E-01 -3.4797E-01
-2.8784E-01 -2.2393E-01 -2.1488E-01 -2.5244E-03 6.3023E-02 1.1426E-01
1.5739E-01 1.9563E-01 2.3444E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.85E-06 1.64E-06 1.16E-06 1.23E-06 1.85E-07 9.25E-07 3.23E-06
2.16E-06
res: 3.73E-06 8.58E-06 4.95E-06 4.09E-06 3.45E-06 3.84E-06 3.65E-06
ene: -7.86E-01 -4.02E-01 -3.86E-01 -3.66E-01 -3.52E-01 -3.48E-01 -2.76E-01
-2.24E-01
ene: -2.18E-01 -1.19E-02 5.81E-02 1.02E-01 1.69E-01 1.93E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2334
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8630E-01 -4.0178E-01 -3.8564E-01 -3.6558E-01 -3.5218E-01 -3.4782E-01
-2.7603E-01 -2.2380E-01 -2.1795E-01 -1.1901E-02 5.8148E-02 1.0195E-01
1.6910E-01 1.9343E-01 2.2305E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.87E-06 1.54E-06 1.23E-06 1.19E-06 2.18E-07 9.58E-07 3.21E-06
2.39E-06
res: 3.78E-06 8.96E-06 5.01E-06 4.15E-06 3.61E-06 2.58E-06 3.14E-06
ene: -7.87E-01 -4.03E-01 -3.87E-01 -3.65E-01 -3.52E-01 -3.48E-01 -2.66E-01
-2.29E-01
ene: -2.19E-01 -1.60E-02 5.63E-02 9.58E-02 1.79E-01 1.94E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2340
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8723E-01 -4.0257E-01 -3.8681E-01 -3.6487E-01 -3.5248E-01 -3.4775E-01
-2.6634E-01 -2.2915E-01 -2.1909E-01 -1.5967E-02 5.6301E-02 9.5839E-02
1.7918E-01 1.9382E-01 2.1685E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.76E-06 1.81E-06 1.06E-06 1.25E-06 1.50E-07 3.99E-07 3.64E-06
1.18E-06
res: 3.16E-06 5.11E-06 6.88E-06 7.08E-06 6.20E-06 3.02E-06 2.04E-06
ene: -7.80E-01 -3.92E-01 -3.76E-01 -3.67E-01 -3.52E-01 -3.50E-01 -3.14E-01
-2.38E-01
ene: -2.04E-01 3.36E-02 7.08E-02 1.30E-01 1.80E-01 2.00E-01 2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2346
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8045E-01 -3.9197E-01 -3.7603E-01 -3.6678E-01 -3.5205E-01 -3.5001E-01
-3.1398E-01 -2.3760E-01 -2.0362E-01 3.3605E-02 7.0815E-02 1.3024E-01
1.8010E-01 2.0044E-01 2.0611E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.75E-06 1.76E-06 1.10E-06 1.25E-06 1.91E-07 4.58E-07 3.64E-06
1.37E-06
res: 3.13E-06 5.26E-06 6.57E-06 7.81E-06 3.59E-06 4.67E-06 2.51E-06
ene: -7.80E-01 -3.92E-01 -3.76E-01 -3.67E-01 -3.52E-01 -3.49E-01 -3.12E-01
-2.42E-01
ene: -2.04E-01 3.23E-02 7.71E-02 1.32E-01 1.75E-01 1.96E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2352
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8048E-01 -3.9179E-01 -3.7577E-01 -3.6673E-01 -3.5250E-01 -3.4921E-01
-3.1210E-01 -2.4240E-01 -2.0363E-01 3.2264E-02 7.7080E-02 1.3165E-01
1.7541E-01 1.9595E-01 2.2521E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.75E-06 1.64E-06 1.20E-06 1.24E-06 2.59E-07 6.31E-07 3.59E-06
1.82E-06
res: 3.20E-06 5.43E-06 4.97E-06 8.26E-06 2.99E-06 5.34E-06 7.72E-06
ene: -7.81E-01 -3.91E-01 -3.75E-01 -3.67E-01 -3.53E-01 -3.48E-01 -3.06E-01
-2.54E-01
ene: -2.04E-01 3.02E-02 8.92E-02 1.37E-01 1.68E-01 2.03E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2358
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8055E-01 -3.9142E-01 -3.7506E-01 -3.6682E-01 -3.5329E-01 -3.4760E-01
-3.0643E-01 -2.5433E-01 -2.0371E-01 3.0239E-02 8.9172E-02 1.3704E-01
1.6815E-01 2.0297E-01 2.4789E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.75E-06 1.58E-06 1.31E-06 1.26E-06 3.01E-07 7.91E-07 3.52E-06
2.45E-06
res: 3.29E-06 5.40E-06 1.69E-06 6.41E-06 1.94E-06 5.97E-06 5.15E-06
ene: -7.81E-01 -3.91E-01 -3.74E-01 -3.67E-01 -3.54E-01 -3.46E-01 -2.99E-01
-2.67E-01
ene: -2.04E-01 2.91E-02 9.66E-02 1.44E-01 1.68E-01 2.10E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2364
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8060E-01 -3.9115E-01 -3.7432E-01 -3.6710E-01 -3.5386E-01 -3.4639E-01
-2.9883E-01 -2.6668E-01 -2.0379E-01 2.9122E-02 9.6567E-02 1.4388E-01
1.6804E-01 2.1029E-01 2.4329E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.79E-06 1.70E-06 1.12E-06 1.25E-06 1.85E-07 7.42E-07 3.37E-06
1.39E-06
res: 3.85E-06 6.95E-06 3.94E-06 5.23E-06 5.56E-06 5.01E-06 1.26E-05
ene: -7.83E-01 -3.96E-01 -3.79E-01 -3.67E-01 -3.52E-01 -3.48E-01 -2.98E-01
-2.35E-01
ene: -2.09E-01 1.25E-02 7.29E-02 1.30E-01 1.52E-01 1.99E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2370
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8258E-01 -3.9644E-01 -3.7947E-01 -3.6697E-01 -3.5235E-01 -3.4815E-01
-2.9839E-01 -2.3522E-01 -2.0920E-01 1.2452E-02 7.2882E-02 1.3047E-01
1.5233E-01 1.9929E-01 2.4858E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.71E-06 1.56E-06 1.30E-06 1.21E-06 3.18E-07 6.22E-07 3.86E-06
2.63E-06
res: 2.81E-06 4.49E-06 6.68E-06 8.53E-06 3.26E-06 4.58E-06 3.22E-06
ene: -7.79E-01 -3.86E-01 -3.71E-01 -3.67E-01 -3.55E-01 -3.44E-01 -3.11E-01
-2.77E-01
ene: -1.99E-01 4.61E-02 1.11E-01 1.39E-01 1.96E-01 2.07E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2376
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7894E-01 -3.8570E-01 -3.7134E-01 -3.6659E-01 -3.5496E-01 -3.4394E-01
-3.1102E-01 -2.7666E-01 -1.9945E-01 4.6107E-02 1.1059E-01 1.3880E-01
1.9597E-01 2.0681E-01 2.3062E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.69E-06 1.51E-06 1.27E-06 1.11E-06 3.52E-07 3.56E-07 4.13E-06
3.22E-06
res: 2.62E-06 4.29E-06 4.10E-06 7.48E-06 1.94E-06 3.68E-06 2.43E-06
ene: -7.78E-01 -3.81E-01 -3.69E-01 -3.67E-01 -3.57E-01 -3.38E-01 -3.10E-01
-2.97E-01
ene: -1.97E-01 5.55E-02 1.29E-01 1.44E-01 1.94E-01 2.10E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2382
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7806E-01 -3.8137E-01 -3.6910E-01 -3.6741E-01 -3.5659E-01 -3.3765E-01
-3.1016E-01 -2.9661E-01 -1.9715E-01 5.5517E-02 1.2903E-01 1.4395E-01
1.9397E-01 2.1015E-01 2.4265E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.93E-06 1.53E-06 1.20E-06 1.17E-06 1.83E-07 9.81E-07 3.94E-06
4.39E-06
res: 1.48E-06 9.33E-06 8.06E-06 4.03E-06 4.44E-06 3.00E-06 2.24E-06
ene: -7.91E-01 -4.05E-01 -3.92E-01 -3.63E-01 -3.52E-01 -3.48E-01 -2.51E-01
-2.31E-01
ene: -2.07E-01 -3.65E-02 4.17E-02 7.45E-02 1.71E-01 1.92E-01 2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2388
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9085E-01 -4.0532E-01 -3.9245E-01 -3.6283E-01 -3.5187E-01 -3.4817E-01
-2.5061E-01 -2.3106E-01 -2.0682E-01 -3.6482E-02 4.1656E-02 7.4511E-02
1.7085E-01 1.9158E-01 2.1291E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.79E-06 1.56E-06 1.26E-06 1.19E-06 2.53E-07 8.97E-07 3.23E-06
2.02E-06
res: 3.89E-06 7.71E-06 2.12E-06 4.43E-06 2.73E-06 5.10E-06 4.48E-06
ene: -7.84E-01 -3.98E-01 -3.80E-01 -3.66E-01 -3.53E-01 -3.47E-01 -2.83E-01
-2.49E-01
ene: -2.11E-01 6.73E-03 7.54E-02 1.23E-01 1.71E-01 2.01E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2394
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8357E-01 -3.9768E-01 -3.8025E-01 -3.6641E-01 -3.5314E-01 -3.4738E-01
-2.8285E-01 -2.4876E-01 -2.1143E-01 6.7272E-03 7.5408E-02 1.2308E-01
1.7143E-01 2.0069E-01 2.4077E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.05E-06 1.33E-06 1.27E-06 9.61E-07 1.59E-07 9.11E-07 7.77E-06
2.08E-06
res: 1.44E-06 8.76E-06 1.17E-05 3.67E-06 3.78E-06 3.90E-06 9.87E-07
ene: -7.99E-01 -4.07E-01 -4.03E-01 -3.56E-01 -3.51E-01 -3.50E-01 -2.55E-01
-1.97E-01
ene: -1.80E-01 -8.15E-02 1.60E-02 3.98E-02 1.50E-01 1.60E-01 2.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2400
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9881E-01 -4.0690E-01 -4.0294E-01 -3.5594E-01 -3.5121E-01 -3.4957E-01
-2.5540E-01 -1.9746E-01 -1.7956E-01 -8.1510E-02 1.5972E-02 3.9761E-02
1.5015E-01 1.5979E-01 2.7961E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3989E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 4.4635E-08 at reduced coord. 0.0000 0.0000 0.5167
ETOT 9 -77.990698138136 -7.798E-05 1.256E-05 1.130E+01 1.506E-02
7.279E-03
scprqt: <Vxc>= -1.5098062E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.30 -0.323 -0.880
96.6 -95.6
ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.87E-07 5.13E-08 4.40E-08 1.32E-07 1.83E-08 1.75E-07 1.43E-06
2.43E-07
res: 5.17E-08 3.55E-06 6.33E-06 5.29E-06 3.09E-06 3.45E-06 2.04E-07
ene: -8.02E-01 -4.08E-01 -4.07E-01 -3.55E-01 -3.52E-01 -3.51E-01 -2.62E-01
-1.82E-01
ene: -1.74E-01 -9.71E-02 1.03E-02 3.40E-02 1.44E-01 1.55E-01 3.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2406
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0221E-01 -4.0802E-01 -4.0661E-01 -3.5476E-01 -3.5218E-01 -3.5128E-01
-2.6188E-01 -1.8228E-01 -1.7424E-01 -9.7053E-02 1.0345E-02 3.4014E-02
1.4418E-01 1.5533E-01 3.0601E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.34E-07 1.03E-07 4.52E-08 1.52E-07 2.08E-08 2.34E-07 1.01E-06
4.13E-07
res: 5.54E-08 3.60E-06 5.61E-06 4.20E-06 2.21E-06 4.15E-06 4.05E-07
ene: -7.95E-01 -4.08E-01 -3.98E-01 -3.62E-01 -3.53E-01 -3.50E-01 -2.44E-01
-2.32E-01
ene: -1.97E-01 -5.21E-02 3.12E-02 6.19E-02 1.64E-01 1.79E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2412
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9520E-01 -4.0784E-01 -3.9781E-01 -3.6192E-01 -3.5268E-01 -3.4967E-01
-2.4435E-01 -2.3168E-01 -1.9667E-01 -5.2126E-02 3.1158E-02 6.1894E-02
1.6425E-01 1.7929E-01 2.2898E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.48E-07 9.03E-08 4.56E-08 1.41E-07 2.36E-08 2.32E-07 1.17E-06
3.42E-07
res: 6.54E-08 3.63E-06 5.99E-06 4.44E-06 2.27E-06 4.15E-06 2.39E-07
ene: -7.97E-01 -4.08E-01 -4.00E-01 -3.61E-01 -3.53E-01 -3.50E-01 -2.47E-01
-2.23E-01
ene: -1.93E-01 -6.04E-02 2.66E-02 5.49E-02 1.61E-01 1.73E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2418
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9679E-01 -4.0816E-01 -3.9986E-01 -3.6052E-01 -3.5265E-01 -3.4992E-01
-2.4689E-01 -2.2250E-01 -1.9316E-01 -6.0363E-02 2.6563E-02 5.4859E-02
1.6056E-01 1.7283E-01 2.4299E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.34E-07 1.65E-07 4.66E-08 1.76E-07 2.26E-08 1.95E-07 5.34E-07
6.03E-08
res: 6.65E-07 2.90E-06 2.42E-06 3.80E-06 2.50E-06 2.83E-06 4.30E-06
ene: -7.86E-01 -4.01E-01 -3.85E-01 -3.68E-01 -3.53E-01 -3.49E-01 -2.89E-01
-2.25E-01
ene: -2.16E-01 -2.07E-03 6.14E-02 1.16E-01 1.57E-01 1.96E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2424
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8610E-01 -4.0130E-01 -3.8452E-01 -3.6761E-01 -3.5315E-01 -3.4907E-01
-2.8917E-01 -2.2536E-01 -2.1601E-01 -2.0698E-03 6.1351E-02 1.1591E-01
1.5737E-01 1.9554E-01 2.3468E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.54E-07 1.49E-07 5.04E-08 1.70E-07 2.69E-08 2.12E-07 5.09E-07
2.60E-07
res: 5.93E-07 3.03E-06 3.00E-06 3.54E-06 1.93E-06 2.59E-06 3.70E-06
ene: -7.88E-01 -4.03E-01 -3.87E-01 -3.67E-01 -3.53E-01 -3.49E-01 -2.77E-01
-2.25E-01
ene: -2.19E-01 -1.15E-02 5.65E-02 1.04E-01 1.69E-01 1.93E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2430
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8777E-01 -4.0319E-01 -3.8698E-01 -3.6673E-01 -3.5331E-01 -3.4891E-01
-2.7736E-01 -2.2515E-01 -2.1915E-01 -1.1483E-02 5.6510E-02 1.0371E-01
1.6919E-01 1.9333E-01 2.2322E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.68E-07 1.36E-07 5.59E-08 1.60E-07 3.51E-08 2.21E-07 5.09E-07
3.02E-07
res: 5.96E-07 3.07E-06 3.23E-06 3.42E-06 1.86E-06 1.69E-06 3.60E-06
ene: -7.89E-01 -4.04E-01 -3.88E-01 -3.66E-01 -3.54E-01 -3.49E-01 -2.68E-01
-2.31E-01
ene: -2.20E-01 -1.55E-02 5.47E-02 9.76E-02 1.80E-01 1.93E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2436
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8870E-01 -4.0397E-01 -3.8816E-01 -3.6603E-01 -3.5362E-01 -3.4884E-01
-2.6765E-01 -2.3050E-01 -2.2030E-01 -1.5542E-02 5.4669E-02 9.7631E-02
1.7971E-01 1.9329E-01 2.1697E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.17E-07 1.96E-07 4.85E-08 1.69E-07 2.21E-08 9.56E-08 6.38E-07
5.91E-08
res: 3.38E-07 1.79E-06 3.33E-06 3.96E-06 4.69E-06 2.27E-06 1.34E-06
ene: -7.82E-01 -3.93E-01 -3.77E-01 -3.68E-01 -3.53E-01 -3.51E-01 -3.15E-01
-2.39E-01
ene: -2.05E-01 3.40E-02 7.00E-02 1.29E-01 1.81E-01 2.01E-01 2.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2442
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8191E-01 -3.9343E-01 -3.7735E-01 -3.6790E-01 -3.5319E-01 -3.5117E-01
-3.1527E-01 -2.3904E-01 -2.0478E-01 3.4043E-02 7.0024E-02 1.2897E-01
1.8080E-01 2.0059E-01 2.0792E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.11E-07 1.82E-07 6.19E-08 1.62E-07 3.31E-08 1.01E-07 6.33E-07
8.59E-08
res: 3.50E-07 1.80E-06 3.03E-06 4.28E-06 2.71E-06 3.21E-06 1.70E-06
ene: -7.82E-01 -3.93E-01 -3.77E-01 -3.68E-01 -3.54E-01 -3.50E-01 -3.13E-01
-2.44E-01
ene: -2.05E-01 3.28E-02 7.61E-02 1.31E-01 1.77E-01 1.96E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2448
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8194E-01 -3.9324E-01 -3.7709E-01 -3.6787E-01 -3.5364E-01 -3.5036E-01
-3.1340E-01 -2.4384E-01 -2.0480E-01 3.2779E-02 7.6060E-02 1.3065E-01
1.7685E-01 1.9554E-01 2.2674E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 9.69E-08 1.52E-07 8.69E-08 1.52E-07 5.14E-08 1.27E-07 6.13E-07
1.45E-07
res: 4.15E-07 1.73E-06 2.07E-06 4.42E-06 2.05E-06 3.14E-06 4.92E-06
ene: -7.82E-01 -3.93E-01 -3.76E-01 -3.68E-01 -3.54E-01 -3.49E-01 -3.08E-01
-2.56E-01
ene: -2.05E-01 3.09E-02 8.75E-02 1.37E-01 1.70E-01 2.02E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2454
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8201E-01 -3.9284E-01 -3.7639E-01 -3.6797E-01 -3.5444E-01 -3.4873E-01
-3.0775E-01 -2.5577E-01 -2.0488E-01 3.0887E-02 8.7547E-02 1.3686E-01
1.6966E-01 2.0225E-01 2.4916E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 8.20E-08 1.28E-07 1.05E-07 1.56E-07 6.43E-08 1.52E-07 5.78E-07
2.19E-07
res: 4.82E-07 1.53E-06 8.41E-07 3.62E-06 1.55E-06 3.44E-06 2.56E-06
ene: -7.82E-01 -3.93E-01 -3.76E-01 -3.68E-01 -3.55E-01 -3.48E-01 -3.00E-01
-2.68E-01
ene: -2.05E-01 2.99E-02 9.45E-02 1.45E-01 1.69E-01 2.10E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2460
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8206E-01 -3.9255E-01 -3.7566E-01 -3.6826E-01 -3.5501E-01 -3.4752E-01
-3.0015E-01 -2.6813E-01 -2.0497E-01 2.9854E-02 9.4461E-02 1.4466E-01
1.6910E-01 2.0983E-01 2.4413E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.19E-07 1.69E-07 5.57E-08 1.72E-07 2.91E-08 1.67E-07 5.71E-07
8.62E-08
res: 5.44E-07 2.48E-06 1.78E-06 4.64E-06 3.45E-06 2.92E-06 6.53E-06
ene: -7.84E-01 -3.98E-01 -3.81E-01 -3.68E-01 -3.53E-01 -3.49E-01 -3.00E-01
-2.37E-01
ene: -2.10E-01 1.30E-02 7.12E-02 1.32E-01 1.53E-01 1.99E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2466
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8404E-01 -3.9787E-01 -3.8080E-01 -3.6811E-01 -3.5349E-01 -3.4927E-01
-2.9972E-01 -2.3665E-01 -2.1035E-01 1.3016E-02 7.1167E-02 1.3154E-01
1.5276E-01 1.9896E-01 2.4911E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 7.49E-08 1.26E-07 1.29E-07 1.28E-07 7.37E-08 9.32E-08 6.53E-07
2.79E-07
res: 3.52E-07 1.16E-06 2.73E-06 4.04E-06 2.37E-06 3.12E-06 1.29E-06
ene: -7.80E-01 -3.87E-01 -3.73E-01 -3.68E-01 -3.56E-01 -3.45E-01 -3.12E-01
-2.78E-01
ene: -2.01E-01 4.67E-02 1.09E-01 1.38E-01 1.97E-01 2.06E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2472
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8040E-01 -3.8709E-01 -3.7263E-01 -3.6777E-01 -3.5614E-01 -3.4510E-01
-3.1233E-01 -2.7810E-01 -2.0064E-01 4.6720E-02 1.0916E-01 1.3846E-01
1.9717E-01 2.0580E-01 2.3214E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.67E-08 9.90E-08 1.31E-07 1.18E-07 9.48E-08 3.50E-08 6.76E-07
4.50E-07
res: 3.14E-07 9.80E-07 1.23E-06 2.60E-06 8.31E-07 2.14E-06 1.02E-06
ene: -7.80E-01 -3.83E-01 -3.70E-01 -3.69E-01 -3.58E-01 -3.39E-01 -3.11E-01
-2.98E-01
ene: -1.98E-01 5.61E-02 1.27E-01 1.44E-01 1.95E-01 2.08E-01 2.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2478
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7951E-01 -3.8273E-01 -3.7034E-01 -3.6861E-01 -3.5780E-01 -3.3882E-01
-3.1149E-01 -2.9805E-01 -1.9835E-01 5.6080E-02 1.2704E-01 1.4440E-01
1.9517E-01 2.0823E-01 2.4459E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.07E-07 1.21E-07 4.76E-08 1.60E-07 2.55E-08 2.32E-07 5.81E-07
8.85E-07
res: 7.73E-08 3.46E-06 4.67E-06 3.80E-06 2.12E-06 3.85E-06 8.81E-07
ene: -7.92E-01 -4.07E-01 -3.94E-01 -3.64E-01 -3.53E-01 -3.49E-01 -2.52E-01
-2.32E-01
ene: -2.08E-01 -3.64E-02 4.05E-02 7.62E-02 1.72E-01 1.92E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2484
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9233E-01 -4.0671E-01 -3.9380E-01 -3.6399E-01 -3.5301E-01 -3.4925E-01
-2.5183E-01 -2.3226E-01 -2.0822E-01 -3.6359E-02 4.0490E-02 7.6172E-02
1.7154E-01 1.9176E-01 2.1208E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.21E-07 1.38E-07 7.29E-08 1.52E-07 4.76E-08 1.96E-07 5.30E-07
1.10E-07
res: 6.16E-07 2.41E-06 1.69E-06 3.16E-06 1.28E-06 2.77E-06 3.71E-06
ene: -7.85E-01 -3.99E-01 -3.82E-01 -3.68E-01 -3.54E-01 -3.48E-01 -2.84E-01
-2.50E-01
ene: -2.13E-01 7.40E-03 7.34E-02 1.25E-01 1.71E-01 2.01E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2490
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8503E-01 -3.9908E-01 -3.8161E-01 -3.6757E-01 -3.5428E-01 -3.4847E-01
-2.8417E-01 -2.5020E-01 -2.1259E-01 7.3984E-03 7.3406E-02 1.2491E-01
1.7127E-01 2.0088E-01 2.4103E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.74E-07 6.53E-08 4.43E-08 1.25E-07 2.11E-08 2.12E-07 1.34E-06
3.37E-07
res: 5.83E-08 3.57E-06 6.45E-06 5.04E-06 2.70E-06 3.84E-06 1.63E-07
ene: -8.00E-01 -4.08E-01 -4.04E-01 -3.57E-01 -3.52E-01 -3.51E-01 -2.56E-01
-1.99E-01
ene: -1.81E-01 -8.20E-02 1.61E-02 4.08E-02 1.51E-01 1.60E-01 2.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2496
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0029E-01 -4.0827E-01 -4.0429E-01 -3.5710E-01 -3.5234E-01 -3.5066E-01
-2.5629E-01 -1.9885E-01 -1.8093E-01 -8.2016E-02 1.6079E-02 4.0824E-02
1.5052E-01 1.6043E-01 2.7835E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3991E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 4.2031E-08 at reduced coord. 0.0250 0.3500 0.5250
ETOT 10 -77.990751094541 -5.296E-05 6.528E-06 6.046E+00 4.491E-03
1.177E-02
scprqt: <Vxc>= -1.5084516E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.82 -0.748 -0.118
-0.882 47.4
ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.92E-06 5.05E-08 4.08E-08 1.98E-07 5.77E-09 1.28E-07 1.72E-06
2.34E-07
res: 8.46E-08 2.04E-06 5.28E-06 9.68E-06 4.42E-06 6.11E-06 2.02E-07
ene: -8.04E-01 -4.10E-01 -4.09E-01 -3.57E-01 -3.54E-01 -3.54E-01 -2.63E-01
-1.84E-01
ene: -1.76E-01 -9.89E-02 9.91E-03 3.53E-02 1.44E-01 1.56E-01 3.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2502
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0393E-01 -4.1029E-01 -4.0888E-01 -3.5700E-01 -3.5447E-01 -3.5352E-01
-2.6312E-01 -1.8415E-01 -1.7602E-01 -9.8947E-02 9.9074E-03 3.5321E-02
1.4412E-01 1.5605E-01 3.0346E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.82E-06 1.09E-07 3.92E-08 2.52E-07 6.05E-09 1.50E-07 1.38E-06
6.35E-07
res: 1.03E-07 2.18E-06 4.48E-06 7.73E-06 2.09E-06 7.85E-06 4.93E-07
ene: -7.97E-01 -4.10E-01 -4.00E-01 -3.64E-01 -3.55E-01 -3.52E-01 -2.46E-01
-2.34E-01
ene: -1.99E-01 -5.35E-02 2.97E-02 6.37E-02 1.65E-01 1.79E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2508
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9689E-01 -4.1013E-01 -4.0008E-01 -3.6415E-01 -3.5497E-01 -3.5189E-01
-2.4561E-01 -2.3376E-01 -1.9852E-01 -5.3524E-02 2.9708E-02 6.3711E-02
1.6466E-01 1.7936E-01 2.2677E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.85E-06 8.61E-08 4.73E-08 2.42E-07 7.71E-09 1.50E-07 1.60E-06
3.32E-07
res: 1.34E-07 2.16E-06 4.71E-06 8.08E-06 2.19E-06 7.87E-06 2.91E-07
ene: -7.98E-01 -4.10E-01 -4.02E-01 -3.63E-01 -3.55E-01 -3.52E-01 -2.48E-01
-2.25E-01
ene: -1.95E-01 -6.18E-02 2.53E-02 5.66E-02 1.61E-01 1.73E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2514
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9848E-01 -4.1044E-01 -4.0213E-01 -3.6275E-01 -3.5494E-01 -3.5214E-01
-2.4811E-01 -2.2460E-01 -1.9501E-01 -6.1840E-02 2.5300E-02 5.6610E-02
1.6093E-01 1.7301E-01 2.4065E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.60E-06 2.05E-07 3.82E-08 2.54E-07 6.41E-09 1.22E-07 3.85E-07
8.64E-08
res: 1.60E-06 1.81E-06 2.23E-06 7.24E-06 2.88E-06 3.11E-06 6.82E-06
ene: -7.88E-01 -4.04E-01 -3.87E-01 -3.70E-01 -3.55E-01 -3.51E-01 -2.91E-01
-2.27E-01
ene: -2.17E-01 -3.10E-03 5.90E-02 1.18E-01 1.56E-01 1.95E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2520
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8775E-01 -4.0360E-01 -3.8678E-01 -3.6983E-01 -3.5544E-01 -3.5131E-01
-2.9128E-01 -2.2727E-01 -2.1731E-01 -3.0950E-03 5.9025E-02 1.1758E-01
1.5625E-01 1.9515E-01 2.3449E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.65E-06 1.71E-07 5.16E-08 2.62E-07 9.12E-09 1.32E-07 3.93E-07
5.40E-07
res: 1.36E-06 1.87E-06 2.87E-06 6.79E-06 2.54E-06 3.45E-06 6.61E-06
ene: -7.89E-01 -4.05E-01 -3.89E-01 -3.69E-01 -3.56E-01 -3.51E-01 -2.79E-01
-2.27E-01
ene: -2.21E-01 -1.25E-02 5.43E-02 1.06E-01 1.68E-01 1.93E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2526
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8942E-01 -4.0549E-01 -3.8924E-01 -3.6895E-01 -3.5560E-01 -3.5114E-01
-2.7943E-01 -2.2693E-01 -2.2062E-01 -1.2508E-02 5.4290E-02 1.0560E-01
1.6815E-01 1.9295E-01 2.2295E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.68E-06 1.33E-07 7.23E-08 2.65E-07 1.35E-08 1.36E-07 3.68E-07
7.16E-07
res: 1.32E-06 1.86E-06 3.20E-06 6.52E-06 2.85E-06 2.69E-06 6.90E-06
ene: -7.90E-01 -4.06E-01 -3.90E-01 -3.68E-01 -3.56E-01 -3.51E-01 -2.70E-01
-2.32E-01
ene: -2.22E-01 -1.65E-02 5.25E-02 9.96E-02 1.79E-01 1.92E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2532
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9036E-01 -4.0627E-01 -3.9042E-01 -3.6825E-01 -3.5591E-01 -3.5106E-01
-2.6969E-01 -2.3227E-01 -2.2183E-01 -1.6536E-02 5.2501E-02 9.9601E-02
1.7945E-01 1.9216E-01 2.1665E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.60E-06 3.06E-07 3.68E-08 1.98E-07 6.62E-09 7.66E-08 3.58E-07
7.36E-08
res: 1.54E-06 1.05E-06 1.91E-06 3.01E-06 4.34E-06 2.54E-06 1.66E-06
ene: -7.84E-01 -3.96E-01 -3.80E-01 -3.70E-01 -3.55E-01 -3.53E-01 -3.17E-01
-2.41E-01
ene: -2.06E-01 3.29E-02 6.80E-02 1.27E-01 1.80E-01 2.01E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2538
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8354E-01 -3.9571E-01 -3.7961E-01 -3.7012E-01 -3.5548E-01 -3.5347E-01
-3.1740E-01 -2.4097E-01 -2.0602E-01 3.2934E-02 6.8015E-02 1.2696E-01
1.8047E-01 2.0087E-01 2.1000E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.58E-06 2.70E-07 6.55E-08 2.00E-07 1.31E-08 8.18E-08 3.55E-07
1.06E-07
res: 1.54E-06 1.08E-06 1.72E-06 3.27E-06 3.64E-06 3.75E-06 1.92E-06
ene: -7.84E-01 -3.96E-01 -3.79E-01 -3.70E-01 -3.56E-01 -3.53E-01 -3.16E-01
-2.46E-01
ene: -2.06E-01 3.17E-02 7.39E-02 1.29E-01 1.78E-01 1.95E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2544
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8357E-01 -3.9552E-01 -3.7936E-01 -3.7009E-01 -3.5594E-01 -3.5265E-01
-3.1553E-01 -2.4579E-01 -2.0605E-01 3.1746E-02 7.3924E-02 1.2884E-01
1.7775E-01 1.9492E-01 2.2830E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.53E-06 1.93E-07 1.16E-07 2.10E-07 2.39E-08 9.91E-08 3.36E-07
1.90E-07
res: 1.56E-06 1.06E-06 1.31E-06 3.84E-06 3.43E-06 2.73E-06 6.29E-06
ene: -7.84E-01 -3.95E-01 -3.79E-01 -3.70E-01 -3.57E-01 -3.51E-01 -3.10E-01
-2.58E-01
ene: -2.06E-01 3.00E-02 8.51E-02 1.36E-01 1.71E-01 2.01E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2550
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8363E-01 -3.9513E-01 -3.7865E-01 -3.7019E-01 -3.5673E-01 -3.5100E-01
-3.0987E-01 -2.5776E-01 -2.0615E-01 2.9989E-02 8.5107E-02 1.3565E-01
1.7109E-01 2.0097E-01 2.4990E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.48E-06 1.46E-07 1.42E-07 2.33E-07 3.11E-08 1.12E-07 3.09E-07
2.48E-07
res: 1.58E-06 9.36E-07 1.16E-06 4.51E-06 4.22E-06 2.72E-06 3.48E-06
ene: -7.84E-01 -3.95E-01 -3.78E-01 -3.70E-01 -3.57E-01 -3.50E-01 -3.02E-01
-2.70E-01
ene: -2.06E-01 2.90E-02 9.18E-02 1.44E-01 1.70E-01 2.09E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2556
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8369E-01 -3.9484E-01 -3.7792E-01 -3.7048E-01 -3.5731E-01 -3.4977E-01
-3.0227E-01 -2.7016E-01 -2.0625E-01 2.9043E-02 9.1811E-02 1.4433E-01
1.7004E-01 2.0875E-01 2.4396E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.57E-06 2.11E-07 5.78E-08 2.39E-07 1.03E-08 1.10E-07 3.59E-07
1.28E-07
res: 1.56E-06 1.56E-06 1.49E-06 7.69E-06 5.52E-06 2.75E-06 8.20E-06
ene: -7.86E-01 -4.00E-01 -3.83E-01 -3.70E-01 -3.56E-01 -3.52E-01 -3.02E-01
-2.39E-01
ene: -2.12E-01 1.21E-02 6.87E-02 1.32E-01 1.53E-01 1.98E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2562
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8568E-01 -4.0016E-01 -3.8306E-01 -3.7033E-01 -3.5578E-01 -3.5152E-01
-3.0185E-01 -2.3858E-01 -2.1164E-01 1.2062E-02 6.8723E-02 1.3206E-01
1.5265E-01 1.9819E-01 2.4913E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.47E-06 1.73E-07 1.73E-07 1.83E-07 4.19E-08 1.07E-07 3.25E-07
2.40E-07
res: 1.55E-06 6.09E-07 1.48E-06 2.71E-06 3.93E-06 3.74E-06 3.31E-06
ene: -7.82E-01 -3.89E-01 -3.75E-01 -3.70E-01 -3.58E-01 -3.47E-01 -3.14E-01
-2.80E-01
ene: -2.02E-01 4.58E-02 1.07E-01 1.37E-01 1.98E-01 2.05E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2568
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8202E-01 -3.8937E-01 -3.7488E-01 -3.7000E-01 -3.5845E-01 -3.4737E-01
-3.1445E-01 -2.8016E-01 -2.0190E-01 4.5781E-02 1.0685E-01 1.3705E-01
1.9751E-01 2.0461E-01 2.3309E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.34E-06 1.50E-07 1.71E-07 1.79E-07 6.01E-08 1.09E-07 3.36E-07
2.97E-07
res: 1.48E-06 4.51E-07 7.50E-07 1.56E-06 7.29E-07 1.47E-06 1.01E-06
ene: -7.81E-01 -3.85E-01 -3.73E-01 -3.71E-01 -3.60E-01 -3.41E-01 -3.14E-01
-3.00E-01
ene: -2.00E-01 5.51E-02 1.24E-01 1.43E-01 1.95E-01 2.06E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2574
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8113E-01 -3.8499E-01 -3.7258E-01 -3.7085E-01 -3.6013E-01 -3.4109E-01
-3.1360E-01 -3.0014E-01 -1.9960E-01 5.5094E-02 1.2441E-01 1.4347E-01
1.9493E-01 2.0565E-01 2.4662E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.77E-06 1.24E-07 4.87E-08 2.63E-07 8.43E-09 1.45E-07 5.64E-07
1.68E-06
res: 1.47E-07 2.11E-06 3.98E-06 7.14E-06 2.04E-06 7.33E-06 1.47E-06
ene: -7.94E-01 -4.09E-01 -3.96E-01 -3.66E-01 -3.55E-01 -3.51E-01 -2.54E-01
-2.34E-01
ene: -2.10E-01 -3.76E-02 3.87E-02 7.81E-02 1.72E-01 1.92E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2580
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9400E-01 -4.0900E-01 -3.9606E-01 -3.6621E-01 -3.5530E-01 -3.5147E-01
-2.5372E-01 -2.3374E-01 -2.1010E-01 -3.7583E-02 3.8709E-02 7.8081E-02
1.7194E-01 1.9155E-01 2.1017E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.57E-06 1.46E-07 1.04E-07 2.54E-07 2.02E-08 1.26E-07 3.22E-07
2.75E-07
res: 1.60E-06 1.44E-06 2.24E-06 5.88E-06 2.57E-06 2.31E-06 6.49E-06
ene: -7.87E-01 -4.01E-01 -3.84E-01 -3.70E-01 -3.57E-01 -3.51E-01 -2.86E-01
-2.52E-01
ene: -2.14E-01 6.58E-03 7.09E-02 1.27E-01 1.70E-01 2.01E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2586
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8667E-01 -4.0138E-01 -3.8387E-01 -3.6978E-01 -3.5657E-01 -3.5071E-01
-2.8626E-01 -2.5219E-01 -2.1391E-01 6.5771E-03 7.0909E-02 1.2678E-01
1.6998E-01 2.0068E-01 2.4082E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.90E-06 6.07E-08 4.52E-08 2.12E-07 6.82E-09 1.45E-07 1.69E-06
2.95E-07
res: 1.13E-07 2.09E-06 5.15E-06 9.12E-06 3.46E-06 7.06E-06 1.89E-07
ene: -8.02E-01 -4.11E-01 -4.07E-01 -3.59E-01 -3.55E-01 -3.53E-01 -2.58E-01
-2.01E-01
ene: -1.83E-01 -8.37E-02 1.53E-02 4.23E-02 1.51E-01 1.61E-01 2.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2592
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0200E-01 -4.1055E-01 -4.0656E-01 -3.5934E-01 -3.5463E-01 -3.5288E-01
-2.5754E-01 -2.0082E-01 -1.8273E-01 -8.3735E-02 1.5324E-02 4.2321E-02
1.5058E-01 1.6098E-01 2.7587E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3991E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 3.9222E-08 at reduced coord. 0.0250 0.3500 0.5250
ETOT 11 -77.990845501339 -9.441E-05 9.680E-06 2.994E+00 5.838E-03
5.933E-03
scprqt: <Vxc>= -1.5086350E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.21 -0.585 0.298
0.124 -0.724
ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.37E-07 9.75E-09 8.77E-09 4.69E-08 5.30E-09 2.94E-08 4.22E-07
3.05E-08
res: 1.53E-08 1.37E-07 2.31E-07 5.12E-07 1.43E-07 5.02E-07 1.89E-08
ene: -8.04E-01 -4.11E-01 -4.10E-01 -3.58E-01 -3.55E-01 -3.54E-01 -2.63E-01
-1.85E-01
ene: -1.77E-01 -9.96E-02 9.60E-03 3.57E-02 1.44E-01 1.56E-01 3.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2598
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0437E-01 -4.1091E-01 -4.0951E-01 -3.5760E-01 -3.5511E-01 -3.5414E-01
-2.6346E-01 -1.8466E-01 -1.7652E-01 -9.9605E-02 9.6034E-03 3.5726E-02
1.4411E-01 1.5619E-01 3.0281E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 4.39E-07 1.50E-08 9.04E-09 5.99E-08 5.90E-09 2.96E-08 3.59E-07
1.19E-07
res: 1.53E-08 1.16E-07 1.96E-07 5.47E-07 1.58E-07 4.68E-07 4.31E-08
ene: -7.97E-01 -4.11E-01 -4.01E-01 -3.65E-01 -3.56E-01 -3.53E-01 -2.46E-01
-2.34E-01
ene: -1.99E-01 -5.42E-02 2.95E-02 6.41E-02 1.65E-01 1.79E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2604
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9732E-01 -4.1075E-01 -4.0070E-01 -3.6475E-01 -3.5561E-01 -3.5251E-01
-2.4596E-01 -2.3427E-01 -1.9903E-01 -5.4216E-02 2.9474E-02 6.4058E-02
1.6474E-01 1.7935E-01 2.2615E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 4.39E-07 1.34E-08 9.38E-09 5.77E-08 6.11E-09 2.96E-08 4.13E-07
5.13E-08
res: 1.74E-08 1.19E-07 2.01E-07 5.42E-07 1.30E-07 4.98E-07 2.45E-08
ene: -7.99E-01 -4.11E-01 -4.03E-01 -3.63E-01 -3.56E-01 -3.53E-01 -2.48E-01
-2.25E-01
ene: -1.96E-01 -6.25E-02 2.51E-02 5.70E-02 1.61E-01 1.73E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2610
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9892E-01 -4.1106E-01 -4.0275E-01 -3.6336E-01 -3.5559E-01 -3.5276E-01
-2.4843E-01 -2.2513E-01 -1.9551E-01 -6.2520E-02 2.5053E-02 5.6972E-02
1.6101E-01 1.7301E-01 2.4001E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 4.38E-07 2.32E-08 9.23E-09 6.33E-08 6.20E-09 2.50E-08 6.62E-08
1.38E-08
res: 4.16E-07 7.54E-08 1.51E-07 5.19E-07 1.90E-07 2.11E-07 3.66E-07
ene: -7.88E-01 -4.04E-01 -3.87E-01 -3.70E-01 -3.56E-01 -3.52E-01 -2.92E-01
-2.28E-01
ene: -2.18E-01 -3.86E-03 5.88E-02 1.18E-01 1.56E-01 1.95E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2616
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8817E-01 -4.0420E-01 -3.8740E-01 -3.7045E-01 -3.5609E-01 -3.5194E-01
-2.9183E-01 -2.2779E-01 -2.1758E-01 -3.8598E-03 5.8794E-02 1.1779E-01
1.5572E-01 1.9516E-01 2.3439E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 4.38E-07 1.97E-08 1.04E-08 6.43E-08 6.64E-09 2.69E-08 6.72E-08
1.01E-07
res: 3.46E-07 8.59E-08 1.53E-07 5.42E-07 1.81E-07 2.35E-07 3.66E-07
ene: -7.90E-01 -4.06E-01 -3.90E-01 -3.70E-01 -3.56E-01 -3.52E-01 -2.80E-01
-2.27E-01
ene: -2.21E-01 -1.33E-02 5.41E-02 1.06E-01 1.68E-01 1.93E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2622
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8985E-01 -4.0610E-01 -3.8986E-01 -3.6956E-01 -3.5625E-01 -3.5177E-01
-2.7998E-01 -2.2740E-01 -2.2096E-01 -1.3261E-02 5.4097E-02 1.0586E-01
1.6764E-01 1.9294E-01 2.2284E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 4.39E-07 1.66E-08 1.19E-08 6.47E-08 7.24E-09 2.76E-08 6.72E-08
1.31E-07
res: 3.21E-07 9.23E-08 1.52E-07 5.49E-07 3.06E-07 2.00E-07 3.94E-07
ene: -7.91E-01 -4.07E-01 -3.91E-01 -3.69E-01 -3.57E-01 -3.52E-01 -2.70E-01
-2.33E-01
ene: -2.22E-01 -1.73E-02 5.23E-02 9.99E-02 1.79E-01 1.92E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2628
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9079E-01 -4.0689E-01 -3.9104E-01 -3.6886E-01 -3.5655E-01 -3.5169E-01
-2.7024E-01 -2.3271E-01 -2.2220E-01 -1.7281E-02 5.2333E-02 9.9882E-02
1.7916E-01 1.9193E-01 2.1654E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 4.46E-07 3.30E-08 9.26E-09 5.23E-08 6.00E-09 1.22E-08 6.51E-08
1.29E-08
res: 4.17E-07 5.59E-08 1.34E-07 1.33E-07 9.09E-08 6.62E-08 8.13E-08
ene: -7.84E-01 -3.96E-01 -3.80E-01 -3.71E-01 -3.56E-01 -3.54E-01 -3.18E-01
-2.41E-01
ene: -2.06E-01 3.22E-02 6.75E-02 1.27E-01 1.80E-01 2.01E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2634
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8396E-01 -3.9629E-01 -3.8023E-01 -3.7076E-01 -3.5613E-01 -3.5414E-01
-3.1794E-01 -2.4150E-01 -2.0628E-01 3.2164E-02 6.7467E-02 1.2664E-01
1.8012E-01 2.0116E-01 2.1028E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 4.44E-07 2.96E-08 1.30E-08 5.29E-08 6.83E-09 1.36E-08 6.46E-08
1.75E-08
res: 4.16E-07 5.48E-08 1.40E-07 1.53E-07 1.77E-07 2.00E-07 1.09E-07
ene: -7.84E-01 -3.96E-01 -3.80E-01 -3.71E-01 -3.57E-01 -3.53E-01 -3.16E-01
-2.46E-01
ene: -2.06E-01 3.10E-02 7.34E-02 1.28E-01 1.78E-01 1.95E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2640
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8399E-01 -3.9611E-01 -3.7997E-01 -3.7073E-01 -3.5658E-01 -3.5331E-01
-3.1606E-01 -2.4632E-01 -2.0631E-01 3.0971E-02 7.3436E-02 1.2847E-01
1.7763E-01 1.9501E-01 2.2850E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 4.42E-07 2.14E-08 1.93E-08 5.61E-08 8.03E-09 1.77E-08 6.33E-08
2.72E-08
res: 4.14E-07 5.44E-08 1.32E-07 1.83E-07 2.67E-07 1.84E-07 3.37E-07
ene: -7.84E-01 -3.96E-01 -3.79E-01 -3.71E-01 -3.57E-01 -3.52E-01 -3.10E-01
-2.58E-01
ene: -2.06E-01 2.92E-02 8.48E-02 1.35E-01 1.71E-01 2.01E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2646
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8406E-01 -3.9573E-01 -3.7925E-01 -3.7082E-01 -3.5738E-01 -3.5166E-01
-3.1042E-01 -2.5829E-01 -2.0641E-01 2.9208E-02 8.4782E-02 1.3516E-01
1.7119E-01 2.0086E-01 2.4979E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 4.39E-07 1.54E-08 2.25E-08 6.06E-08 8.46E-09 2.16E-08 6.11E-08
3.84E-08
res: 4.08E-07 5.59E-08 9.73E-08 2.51E-07 4.06E-07 1.53E-07 3.27E-07
ene: -7.84E-01 -3.95E-01 -3.79E-01 -3.71E-01 -3.58E-01 -3.50E-01 -3.03E-01
-2.71E-01
ene: -2.07E-01 2.83E-02 9.16E-02 1.44E-01 1.70E-01 2.09E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2652
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8411E-01 -3.9545E-01 -3.7851E-01 -3.7110E-01 -3.5795E-01 -3.5042E-01
-3.0282E-01 -2.7070E-01 -2.0651E-01 2.8259E-02 9.1623E-02 1.4385E-01
1.7008E-01 2.0861E-01 2.4352E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 4.40E-07 2.40E-08 1.14E-08 6.11E-08 6.75E-09 2.16E-08 6.46E-08
1.96E-08
res: 4.18E-07 6.49E-08 1.42E-07 4.26E-07 4.14E-07 1.98E-07 3.66E-07
ene: -7.86E-01 -4.01E-01 -3.84E-01 -3.71E-01 -3.56E-01 -3.52E-01 -3.02E-01
-2.39E-01
ene: -2.12E-01 1.13E-02 6.84E-02 1.32E-01 1.52E-01 1.98E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2658
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8610E-01 -4.0076E-01 -3.8368E-01 -3.7095E-01 -3.5643E-01 -3.5217E-01
-3.0240E-01 -2.3910E-01 -2.1191E-01 1.1284E-02 6.8450E-02 1.3196E-01
1.5241E-01 1.9813E-01 2.4901E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 4.41E-07 1.65E-08 3.15E-08 4.85E-08 8.44E-09 1.70E-08 6.15E-08
3.92E-08
res: 4.12E-07 5.47E-08 1.11E-07 1.41E-07 2.27E-07 1.66E-07 5.31E-07
ene: -7.82E-01 -3.90E-01 -3.75E-01 -3.71E-01 -3.59E-01 -3.48E-01 -3.15E-01
-2.81E-01
ene: -2.02E-01 4.50E-02 1.06E-01 1.37E-01 1.97E-01 2.05E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2664
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8244E-01 -3.8998E-01 -3.7548E-01 -3.7063E-01 -3.5910E-01 -3.4804E-01
-3.1500E-01 -2.8070E-01 -2.0215E-01 4.5008E-02 1.0648E-01 1.3651E-01
1.9736E-01 2.0453E-01 2.3294E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 4.37E-07 1.14E-08 3.63E-08 4.74E-08 8.93E-09 1.83E-08 6.06E-08
4.64E-08
res: 4.10E-07 5.45E-08 5.71E-08 8.82E-08 5.26E-08 7.41E-08 1.02E-07
ene: -7.82E-01 -3.86E-01 -3.73E-01 -3.71E-01 -3.61E-01 -3.42E-01 -3.14E-01
-3.01E-01
ene: -2.00E-01 5.43E-02 1.24E-01 1.43E-01 1.94E-01 2.05E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2670
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8155E-01 -3.8561E-01 -3.7319E-01 -3.7146E-01 -3.6076E-01 -3.4175E-01
-3.1415E-01 -3.0070E-01 -1.9984E-01 5.4327E-02 1.2414E-01 1.4276E-01
1.9434E-01 2.0542E-01 2.4687E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 4.40E-07 1.63E-08 9.80E-09 6.27E-08 6.44E-09 2.88E-08 1.00E-07
3.76E-07
res: 2.10E-08 1.06E-07 1.81E-07 5.52E-07 2.07E-07 4.17E-07 1.22E-07
ene: -7.94E-01 -4.10E-01 -3.97E-01 -3.67E-01 -3.56E-01 -3.52E-01 -2.54E-01
-2.34E-01
ene: -2.11E-01 -3.83E-02 3.85E-02 7.84E-02 1.72E-01 1.91E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2676
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9443E-01 -4.0962E-01 -3.9669E-01 -3.6682E-01 -3.5594E-01 -3.5210E-01
-2.5424E-01 -2.3406E-01 -2.1062E-01 -3.8296E-02 3.8504E-02 7.8401E-02
1.7198E-01 1.9147E-01 2.0963E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 4.38E-07 1.61E-08 1.57E-08 6.48E-08 7.87E-09 2.56E-08 6.21E-08
3.64E-08
res: 4.09E-07 7.53E-08 1.16E-07 5.29E-07 2.36E-07 1.66E-07 4.09E-07
ene: -7.87E-01 -4.02E-01 -3.84E-01 -3.70E-01 -3.57E-01 -3.51E-01 -2.87E-01
-2.53E-01
ene: -2.14E-01 5.80E-03 7.08E-02 1.27E-01 1.69E-01 2.01E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2682
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8710E-01 -4.0200E-01 -3.8447E-01 -3.7040E-01 -3.5722E-01 -3.5135E-01
-2.8681E-01 -2.5271E-01 -2.1420E-01 5.8033E-03 7.0760E-02 1.2697E-01
1.6943E-01 2.0066E-01 2.4068E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.38E-07 1.11E-08 9.05E-09 5.11E-08 5.71E-09 2.99E-08 4.19E-07
4.10E-08
res: 1.59E-08 1.28E-07 2.18E-07 5.24E-07 1.18E-07 5.29E-07 1.67E-08
ene: -8.02E-01 -4.11E-01 -4.07E-01 -3.60E-01 -3.55E-01 -3.54E-01 -2.58E-01
-2.01E-01
ene: -1.83E-01 -8.44E-02 1.50E-02 4.27E-02 1.51E-01 1.61E-01 2.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2688
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0244E-01 -4.1117E-01 -4.0719E-01 -3.5995E-01 -3.5528E-01 -3.5350E-01
-2.5787E-01 -2.0135E-01 -1.8323E-01 -8.4396E-02 1.5038E-02 4.2713E-02
1.5060E-01 1.6108E-01 2.7523E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3993E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 3.8771E-08 at reduced coord. 0.0250 0.3500 0.5250
ETOT 12 -77.990876625665 -3.112E-05 5.520E-07 1.460E+00 5.747E-03
1.859E-04
scprqt: <Vxc>= -1.5088344E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 2.69 -1.33 -0.491
0.186 -0.565E-01
ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.46E-06 2.16E-07 2.01E-07 3.55E-07 2.50E-08 1.74E-07 3.44E-06
3.75E-07
res: 2.58E-07 5.72E-07 1.71E-06 4.31E-06 1.51E-06 3.78E-06 1.25E-07
ene: -8.05E-01 -4.12E-01 -4.11E-01 -3.59E-01 -3.57E-01 -3.56E-01 -2.64E-01
-1.86E-01
ene: -1.77E-01 -1.01E-01 8.89E-03 3.68E-02 1.44E-01 1.57E-01 3.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2694
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0509E-01 -4.1250E-01 -4.1109E-01 -3.5928E-01 -3.5690E-01 -3.5588E-01
-2.6404E-01 -1.8569E-01 -1.7745E-01 -1.0126E-01 8.8950E-03 3.6832E-02
1.4409E-01 1.5669E-01 3.0099E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.44E-06 2.74E-07 1.91E-07 4.87E-07 2.78E-08 1.60E-07 3.06E-06
9.29E-07
res: 2.60E-07 6.60E-07 1.39E-06 4.28E-06 1.00E-06 4.07E-06 3.84E-07
ene: -7.98E-01 -4.12E-01 -4.02E-01 -3.66E-01 -3.57E-01 -3.54E-01 -2.47E-01
-2.35E-01
ene: -2.00E-01 -5.58E-02 2.87E-02 6.51E-02 1.65E-01 1.79E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2700
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9802E-01 -4.1232E-01 -4.0229E-01 -3.6642E-01 -3.5741E-01 -3.5426E-01
-2.4658E-01 -2.3539E-01 -2.0002E-01 -5.5847E-02 2.8749E-02 6.5137E-02
1.6497E-01 1.7937E-01 2.2447E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.45E-06 2.49E-07 2.05E-07 4.69E-07 2.89E-08 1.63E-07 3.41E-06
4.22E-07
res: 3.09E-07 6.41E-07 1.43E-06 4.28E-06 8.80E-07 4.20E-06 2.39E-07
ene: -8.00E-01 -4.13E-01 -4.04E-01 -3.65E-01 -3.57E-01 -3.55E-01 -2.49E-01
-2.26E-01
ene: -1.97E-01 -6.41E-02 2.43E-02 5.81E-02 1.61E-01 1.73E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2706
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9962E-01 -4.1264E-01 -4.0434E-01 -3.6502E-01 -3.5738E-01 -3.5451E-01
-2.4896E-01 -2.2634E-01 -1.9650E-01 -6.4132E-02 2.4333E-02 5.8070E-02
1.6125E-01 1.7312E-01 2.3826E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.35E-06 3.69E-07 1.79E-07 5.14E-07 2.79E-08 1.28E-07 5.98E-07
2.33E-07
res: 3.26E-06 5.72E-07 1.03E-06 4.11E-06 1.40E-06 1.35E-06 3.07E-06
ene: -7.89E-01 -4.06E-01 -3.89E-01 -3.72E-01 -3.58E-01 -3.54E-01 -2.93E-01
-2.29E-01
ene: -2.18E-01 -5.64E-03 5.79E-02 1.19E-01 1.54E-01 1.95E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2712
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8883E-01 -4.0573E-01 -3.8900E-01 -3.7213E-01 -3.5788E-01 -3.5372E-01
-2.9316E-01 -2.2883E-01 -2.1797E-01 -5.6413E-03 5.7887E-02 1.1851E-01
1.5445E-01 1.9511E-01 2.3419E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.37E-06 3.31E-07 1.97E-07 5.26E-07 3.09E-08 1.38E-07 6.32E-07
8.78E-07
res: 2.78E-06 6.33E-07 1.09E-06 4.16E-06 1.29E-06 1.56E-06 3.19E-06
ene: -7.91E-01 -4.08E-01 -3.91E-01 -3.71E-01 -3.58E-01 -3.54E-01 -2.81E-01
-2.28E-01
ene: -2.22E-01 -1.50E-02 5.33E-02 1.07E-01 1.66E-01 1.93E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2718
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9052E-01 -4.0765E-01 -3.9145E-01 -3.7123E-01 -3.5804E-01 -3.5353E-01
-2.8128E-01 -2.2832E-01 -2.2151E-01 -1.4997E-02 5.3305E-02 1.0677E-01
1.6635E-01 1.9289E-01 2.2262E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.39E-06 2.88E-07 2.24E-07 5.34E-07 3.43E-08 1.42E-07 6.25E-07
1.17E-06
res: 2.61E-06 6.68E-07 1.11E-06 4.13E-06 2.08E-06 1.37E-06 3.46E-06
ene: -7.91E-01 -4.08E-01 -3.93E-01 -3.71E-01 -3.58E-01 -3.53E-01 -2.72E-01
-2.34E-01
ene: -2.23E-01 -1.90E-02 5.16E-02 1.01E-01 1.78E-01 1.91E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2724
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9146E-01 -4.0846E-01 -3.9261E-01 -3.7052E-01 -3.5835E-01 -3.5346E-01
-2.7153E-01 -2.3358E-01 -2.2285E-01 -1.8984E-02 5.1613E-02 1.0085E-01
1.7840E-01 1.9137E-01 2.1629E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.39E-06 4.70E-07 1.72E-07 4.25E-07 2.54E-08 7.67E-08 5.23E-07
2.14E-07
res: 3.29E-06 3.82E-07 5.76E-07 5.84E-07 6.17E-07 4.84E-07 5.40E-07
ene: -7.85E-01 -3.98E-01 -3.82E-01 -3.72E-01 -3.58E-01 -3.56E-01 -3.19E-01
-2.43E-01
ene: -2.07E-01 3.03E-02 6.59E-02 1.26E-01 1.79E-01 2.02E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2730
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8460E-01 -3.9774E-01 -3.8184E-01 -3.7249E-01 -3.5792E-01 -3.5594E-01
-3.1933E-01 -2.4255E-01 -2.0656E-01 3.0272E-02 6.5932E-02 1.2568E-01
1.7921E-01 2.0178E-01 2.1132E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.37E-06 4.35E-07 2.03E-07 4.35E-07 2.90E-08 8.95E-08 5.23E-07
2.59E-07
res: 3.27E-06 4.06E-07 6.26E-07 7.17E-07 1.39E-06 1.44E-06 5.69E-07
ene: -7.85E-01 -3.98E-01 -3.82E-01 -3.72E-01 -3.58E-01 -3.55E-01 -3.17E-01
-2.47E-01
ene: -2.07E-01 2.91E-02 7.20E-02 1.27E-01 1.77E-01 1.95E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2736
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8463E-01 -3.9758E-01 -3.8156E-01 -3.7244E-01 -3.5838E-01 -3.5511E-01
-3.1745E-01 -2.4739E-01 -2.0659E-01 2.9094E-02 7.2009E-02 1.2744E-01
1.7742E-01 1.9515E-01 2.2920E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.34E-06 3.54E-07 2.62E-07 4.67E-07 3.39E-08 1.20E-07 5.17E-07
3.83E-07
res: 3.23E-06 4.66E-07 6.80E-07 1.09E-06 1.97E-06 1.09E-06 1.74E-06
ene: -7.85E-01 -3.97E-01 -3.81E-01 -3.73E-01 -3.59E-01 -3.53E-01 -3.12E-01
-2.59E-01
ene: -2.07E-01 2.74E-02 8.37E-02 1.34E-01 1.72E-01 2.00E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2742
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8470E-01 -3.9725E-01 -3.8082E-01 -3.7251E-01 -3.5917E-01 -3.5345E-01
-3.1180E-01 -2.5942E-01 -2.0671E-01 2.7359E-02 8.3669E-02 1.3396E-01
1.7167E-01 2.0038E-01 2.4967E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 3.30E-06 3.06E-07 2.95E-07 5.06E-07 3.53E-08 1.45E-07 5.16E-07
5.07E-07
res: 3.19E-06 5.24E-07 6.49E-07 1.80E-06 2.87E-06 7.76E-07 1.91E-06
ene: -7.85E-01 -3.97E-01 -3.80E-01 -3.73E-01 -3.60E-01 -3.52E-01 -3.04E-01
-2.72E-01
ene: -2.07E-01 2.64E-02 9.08E-02 1.43E-01 1.70E-01 2.08E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2748
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8475E-01 -3.9702E-01 -3.8006E-01 -3.7277E-01 -3.5974E-01 -3.5220E-01
-3.0419E-01 -2.7187E-01 -2.0682E-01 2.6431E-02 9.0789E-02 1.4272E-01
1.7046E-01 2.0805E-01 2.4255E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.35E-06 3.74E-07 1.98E-07 4.97E-07 3.00E-08 1.16E-07 5.51E-07
2.86E-07
res: 3.27E-06 5.19E-07 8.82E-07 3.29E-06 3.21E-06 1.19E-06 2.53E-06
ene: -7.87E-01 -4.02E-01 -3.85E-01 -3.73E-01 -3.58E-01 -3.54E-01 -3.04E-01
-2.40E-01
ene: -2.12E-01 9.46E-03 6.74E-02 1.32E-01 1.52E-01 1.98E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2754
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8675E-01 -4.0228E-01 -3.8527E-01 -3.7264E-01 -3.5822E-01 -3.5395E-01
-3.0376E-01 -2.4017E-01 -2.1225E-01 9.4641E-03 6.7428E-02 1.3171E-01
1.5205E-01 1.9786E-01 2.4880E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.31E-06 3.20E-07 3.40E-07 4.27E-07 3.71E-08 1.62E-07 4.97E-07
4.91E-07
res: 3.20E-06 4.59E-07 4.81E-07 7.01E-07 1.54E-06 1.33E-06 2.33E-06
ene: -7.83E-01 -3.92E-01 -3.77E-01 -3.72E-01 -3.61E-01 -3.50E-01 -3.16E-01
-2.82E-01
ene: -2.02E-01 4.31E-02 1.05E-01 1.35E-01 1.97E-01 2.04E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2760
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8307E-01 -3.9153E-01 -3.7706E-01 -3.7230E-01 -3.6087E-01 -3.4981E-01
-3.1637E-01 -2.8190E-01 -2.0241E-01 4.3140E-02 1.0534E-01 1.3517E-01
1.9692E-01 2.0418E-01 2.3282E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.22E-06 2.90E-07 3.53E-07 4.23E-07 4.22E-08 1.86E-07 5.17E-07
5.10E-07
res: 3.16E-06 4.61E-07 2.36E-07 5.72E-07 2.57E-07 2.55E-07 3.89E-07
ene: -7.82E-01 -3.87E-01 -3.75E-01 -3.73E-01 -3.63E-01 -3.44E-01 -3.15E-01
-3.02E-01
ene: -2.00E-01 5.24E-02 1.23E-01 1.41E-01 1.93E-01 2.04E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2766
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8218E-01 -3.8718E-01 -3.7481E-01 -3.7312E-01 -3.6252E-01 -3.4350E-01
-3.1548E-01 -3.0197E-01 -2.0008E-01 5.2448E-02 1.2320E-01 1.4114E-01
1.9297E-01 2.0440E-01 2.4778E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.42E-06 2.85E-07 2.00E-07 5.14E-07 3.05E-08 1.52E-07 9.68E-07
2.97E-06
res: 3.27E-07 6.65E-07 1.31E-06 4.24E-06 1.26E-06 3.66E-06 1.04E-06
ene: -7.95E-01 -4.11E-01 -3.98E-01 -3.68E-01 -3.58E-01 -3.54E-01 -2.55E-01
-2.35E-01
ene: -2.12E-01 -4.00E-02 3.78E-02 7.94E-02 1.72E-01 1.91E-01 2.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2772
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9512E-01 -4.1119E-01 -3.9827E-01 -3.6848E-01 -3.5773E-01 -3.5385E-01
-2.5542E-01 -2.3463E-01 -2.1165E-01 -3.9955E-02 3.7779E-02 7.9441E-02
1.7210E-01 1.9128E-01 2.0823E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.34E-06 2.99E-07 2.56E-07 5.37E-07 3.54E-08 1.38E-07 5.46E-07
5.24E-07
res: 3.20E-06 6.46E-07 9.04E-07 3.89E-06 1.82E-06 8.42E-07 3.46E-06
ene: -7.88E-01 -4.04E-01 -3.86E-01 -3.72E-01 -3.59E-01 -3.53E-01 -2.88E-01
-2.54E-01
ene: -2.15E-01 4.04E-03 7.00E-02 1.28E-01 1.68E-01 2.01E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2778
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8775E-01 -4.0356E-01 -3.8603E-01 -3.7206E-01 -3.5901E-01 -3.5312E-01
-2.8815E-01 -2.5381E-01 -2.1459E-01 4.0376E-03 7.0023E-02 1.2772E-01
1.6809E-01 2.0056E-01 2.4041E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.46E-06 2.24E-07 2.06E-07 4.04E-07 2.68E-08 1.72E-07 3.43E-06
4.02E-07
res: 2.90E-07 6.04E-07 1.58E-06 4.30E-06 1.15E-06 4.12E-06 1.51E-07
ene: -8.03E-01 -4.13E-01 -4.09E-01 -3.62E-01 -3.57E-01 -3.55E-01 -2.58E-01
-2.02E-01
ene: -1.84E-01 -8.60E-02 1.43E-02 4.38E-02 1.51E-01 1.61E-01 2.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2784
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0316E-01 -4.1275E-01 -4.0877E-01 -3.6162E-01 -3.5707E-01 -3.5524E-01
-2.5843E-01 -2.0247E-01 -1.8418E-01 -8.6008E-02 1.4320E-02 4.3827E-02
1.5066E-01 1.6147E-01 2.7342E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3995E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 3.7971E-08 at reduced coord. 0.0250 0.3500 0.5250
ETOT 13 -77.990918570288 -4.194E-05 4.305E-06 3.398E-02 1.461E-02
1.443E-02
scprqt: <Vxc>= -1.5102336E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.920 0.587E-01
-0.763E-01 0.113 -0.353E-02
ITER STEP NUMBER 14
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.52E-08 1.10E-09 9.70E-10 3.13E-09 8.11E-11 1.73E-09 3.54E-08
2.82E-09
res: 1.34E-09 1.88E-08 5.24E-08 1.58E-07 6.83E-08 1.01E-07 1.40E-09
ene: -8.05E-01 -4.12E-01 -4.11E-01 -3.59E-01 -3.57E-01 -3.56E-01 -2.64E-01
-1.86E-01
ene: -1.77E-01 -1.01E-01 8.87E-03 3.65E-02 1.44E-01 1.56E-01 3.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2790
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0494E-01 -4.1227E-01 -4.1087E-01 -3.5906E-01 -3.5667E-01 -3.5565E-01
-2.6395E-01 -1.8551E-01 -1.7728E-01 -1.0108E-01 8.8733E-03 3.6523E-02
1.4397E-01 1.5646E-01 3.0124E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 4.44E-08 1.68E-09 8.98E-10 4.70E-09 9.01E-11 1.69E-09 2.99E-08
1.13E-08
res: 1.34E-09 2.32E-08 4.13E-08 1.40E-07 3.03E-08 1.36E-07 8.23E-09
ene: -7.98E-01 -4.12E-01 -4.02E-01 -3.66E-01 -3.57E-01 -3.54E-01 -2.46E-01
-2.35E-01
ene: -2.00E-01 -5.57E-02 2.88E-02 6.48E-02 1.65E-01 1.79E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2796
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9787E-01 -4.1209E-01 -4.0206E-01 -3.6620E-01 -3.5717E-01 -3.5404E-01
-2.4648E-01 -2.3520E-01 -1.9984E-01 -5.5712E-02 2.8812E-02 6.4792E-02
1.6480E-01 1.7922E-01 2.2468E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 4.47E-08 1.41E-09 1.02E-09 4.49E-09 1.04E-10 1.72E-09 3.51E-08
3.39E-09
res: 1.90E-09 2.24E-08 4.34E-08 1.43E-07 3.29E-08 1.35E-07 4.02E-09
ene: -7.99E-01 -4.12E-01 -4.04E-01 -3.65E-01 -3.57E-01 -3.54E-01 -2.49E-01
-2.26E-01
ene: -1.96E-01 -6.40E-02 2.44E-02 5.77E-02 1.61E-01 1.73E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2802
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9947E-01 -4.1241E-01 -4.0411E-01 -3.6480E-01 -3.5714E-01 -3.5428E-01
-2.4887E-01 -2.2614E-01 -1.9633E-01 -6.3991E-02 2.4380E-02 5.7728E-02
1.6109E-01 1.7295E-01 2.3848E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 4.20E-08 2.78E-09 8.21E-10 5.08E-09 8.91E-11 1.34E-09 3.81E-09
1.45E-09
res: 3.84E-08 2.17E-08 2.14E-08 1.36E-07 4.90E-08 4.54E-08 1.13E-07
ene: -7.89E-01 -4.05E-01 -3.89E-01 -3.72E-01 -3.58E-01 -3.53E-01 -2.93E-01
-2.29E-01
ene: -2.18E-01 -5.54E-03 5.80E-02 1.18E-01 1.55E-01 1.95E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2808
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8868E-01 -4.0550E-01 -3.8877E-01 -3.7191E-01 -3.5765E-01 -3.5349E-01
-2.9296E-01 -2.2865E-01 -2.1787E-01 -5.5355E-03 5.8036E-02 1.1821E-01
1.5452E-01 1.9502E-01 2.3408E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 4.25E-08 2.34E-09 9.99E-10 5.22E-09 1.25E-10 1.43E-09 4.40E-09
8.39E-09
res: 3.37E-08 2.27E-08 2.79E-08 1.30E-07 4.13E-08 5.34E-08 1.16E-07
ene: -7.90E-01 -4.07E-01 -3.91E-01 -3.71E-01 -3.58E-01 -3.53E-01 -2.81E-01
-2.28E-01
ene: -2.21E-01 -1.49E-02 5.34E-02 1.06E-01 1.66E-01 1.93E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2814
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9037E-01 -4.0742E-01 -3.9122E-01 -3.7101E-01 -3.5781E-01 -3.5331E-01
-2.8109E-01 -2.2815E-01 -2.2140E-01 -1.4892E-02 5.3437E-02 1.0643E-01
1.6643E-01 1.9281E-01 2.2252E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 4.30E-08 1.86E-09 1.29E-09 5.34E-09 1.73E-10 1.48E-09 4.37E-09
1.22E-08
res: 3.15E-08 2.28E-08 3.14E-08 1.27E-07 5.82E-08 5.02E-08 1.25E-07
ene: -7.91E-01 -4.08E-01 -3.92E-01 -3.70E-01 -3.58E-01 -3.53E-01 -2.71E-01
-2.33E-01
ene: -2.23E-01 -1.89E-02 5.17E-02 1.01E-01 1.78E-01 1.91E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2820
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9131E-01 -4.0823E-01 -3.9238E-01 -3.7030E-01 -3.5811E-01 -3.5323E-01
-2.7133E-01 -2.3342E-01 -2.2273E-01 -1.8883E-02 5.1737E-02 1.0050E-01
1.7839E-01 1.9138E-01 2.1619E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 4.28E-08 4.18E-09 7.80E-10 4.13E-09 8.01E-11 9.69E-10 2.58E-09
1.38E-09
res: 4.00E-08 1.01E-08 1.55E-08 2.72E-08 3.78E-08 2.64E-08 2.50E-08
ene: -7.84E-01 -3.98E-01 -3.82E-01 -3.72E-01 -3.58E-01 -3.56E-01 -3.19E-01
-2.42E-01
ene: -2.06E-01 3.04E-02 6.61E-02 1.26E-01 1.79E-01 2.02E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2826
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8445E-01 -3.9752E-01 -3.8161E-01 -3.7226E-01 -3.5769E-01 -3.5570E-01
-3.1913E-01 -2.4237E-01 -2.0647E-01 3.0384E-02 6.6102E-02 1.2581E-01
1.7919E-01 2.0158E-01 2.1095E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 4.25E-08 3.69E-09 1.16E-09 4.20E-09 1.32E-10 1.09E-09 2.55E-09
1.75E-09
res: 3.98E-08 1.12E-08 1.37E-08 3.06E-08 5.50E-08 5.35E-08 3.14E-08
ene: -7.84E-01 -3.97E-01 -3.81E-01 -3.72E-01 -3.58E-01 -3.55E-01 -3.17E-01
-2.47E-01
ene: -2.07E-01 2.92E-02 7.22E-02 1.28E-01 1.77E-01 1.95E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2832
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8448E-01 -3.9736E-01 -3.8134E-01 -3.7222E-01 -3.5814E-01 -3.5488E-01
-3.1725E-01 -2.4721E-01 -2.0651E-01 2.9199E-02 7.2182E-02 1.2757E-01
1.7726E-01 1.9505E-01 2.2891E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 4.18E-08 2.65E-09 1.85E-09 4.49E-09 2.01E-10 1.34E-09 2.39E-09
2.67E-09
res: 3.96E-08 1.27E-08 1.12E-08 4.07E-08 6.30E-08 3.47E-08 1.26E-07
ene: -7.85E-01 -3.97E-01 -3.81E-01 -3.72E-01 -3.59E-01 -3.53E-01 -3.12E-01
-2.59E-01
ene: -2.07E-01 2.75E-02 8.38E-02 1.34E-01 1.71E-01 2.00E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2838
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8455E-01 -3.9703E-01 -3.8059E-01 -3.7229E-01 -3.5893E-01 -3.5322E-01
-3.1160E-01 -2.5923E-01 -2.0662E-01 2.7452E-02 8.3846E-02 1.3405E-01
1.7140E-01 2.0040E-01 2.4949E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 4.10E-08 2.04E-09 2.17E-09 4.96E-09 2.47E-10 1.46E-09 2.36E-09
3.12E-09
res: 3.95E-08 1.27E-08 1.37E-08 5.90E-08 8.21E-08 2.85E-08 6.06E-08
ene: -7.85E-01 -3.97E-01 -3.80E-01 -3.73E-01 -3.60E-01 -3.52E-01 -3.04E-01
-2.72E-01
ene: -2.07E-01 2.65E-02 9.10E-02 1.43E-01 1.70E-01 2.08E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2844
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8460E-01 -3.9679E-01 -3.7984E-01 -3.7255E-01 -3.5950E-01 -3.5197E-01
-3.0399E-01 -2.7168E-01 -2.0673E-01 2.6515E-02 9.0966E-02 1.4274E-01
1.7023E-01 2.0806E-01 2.4251E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 4.21E-08 2.84E-09 1.05E-09 4.88E-09 1.23E-10 1.28E-09 3.03E-09
2.05E-09
res: 3.89E-08 1.86E-08 1.43E-08 1.20E-07 1.11E-07 3.74E-08 1.28E-07
ene: -7.87E-01 -4.02E-01 -3.85E-01 -3.72E-01 -3.58E-01 -3.54E-01 -3.04E-01
-2.40E-01
ene: -2.12E-01 9.56E-03 6.76E-02 1.32E-01 1.52E-01 1.98E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2850
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8660E-01 -4.0205E-01 -3.8504E-01 -3.7242E-01 -3.5799E-01 -3.5372E-01
-3.0356E-01 -2.3998E-01 -2.1216E-01 9.5636E-03 6.7596E-02 1.3161E-01
1.5195E-01 1.9782E-01 2.4868E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 4.11E-08 2.43E-09 2.89E-09 4.00E-09 2.96E-10 1.66E-09 1.93E-09
2.73E-09
res: 4.00E-08 6.58E-09 1.01E-08 2.41E-08 5.79E-08 5.93E-08 6.51E-08
ene: -7.83E-01 -3.91E-01 -3.77E-01 -3.72E-01 -3.61E-01 -3.50E-01 -3.16E-01
-2.82E-01
ene: -2.02E-01 4.32E-02 1.06E-01 1.35E-01 1.97E-01 2.04E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2856
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8293E-01 -3.9130E-01 -3.7684E-01 -3.7208E-01 -3.6064E-01 -3.4958E-01
-3.1617E-01 -2.8171E-01 -2.0232E-01 4.3233E-02 1.0552E-01 1.3528E-01
1.9686E-01 2.0414E-01 2.3262E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.95E-08 2.23E-09 3.08E-09 3.96E-09 3.26E-10 2.07E-09 1.93E-09
2.43E-09
res: 3.98E-08 4.38E-09 4.49E-09 1.54E-08 8.32E-09 1.20E-08 4.84E-08
ene: -7.82E-01 -3.87E-01 -3.75E-01 -3.73E-01 -3.62E-01 -3.43E-01 -3.15E-01
-3.02E-01
ene: -2.00E-01 5.25E-02 1.23E-01 1.41E-01 1.93E-01 2.05E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2862
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8203E-01 -3.8695E-01 -3.7459E-01 -3.7290E-01 -3.6229E-01 -3.4327E-01
-3.1529E-01 -3.0176E-01 -2.0000E-01 5.2545E-02 1.2339E-01 1.4122E-01
1.9296E-01 2.0457E-01 2.4743E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 4.39E-08 1.80E-09 1.00E-09 5.05E-09 1.18E-10 1.59E-09 8.16E-09
3.57E-08
res: 2.15E-09 2.38E-08 3.73E-08 1.34E-07 3.31E-08 1.30E-07 3.59E-08
ene: -7.95E-01 -4.11E-01 -3.98E-01 -3.68E-01 -3.58E-01 -3.54E-01 -2.55E-01
-2.35E-01
ene: -2.11E-01 -3.98E-02 3.79E-02 7.91E-02 1.72E-01 1.91E-01 2.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2868
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9497E-01 -4.1096E-01 -3.9804E-01 -3.6826E-01 -3.5750E-01 -3.5363E-01
-2.5524E-01 -2.3451E-01 -2.1147E-01 -3.9835E-02 3.7870E-02 7.9091E-02
1.7195E-01 1.9117E-01 2.0838E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 4.18E-08 2.04E-09 1.69E-09 5.38E-09 2.14E-10 1.41E-09 3.27E-09
4.11E-09
res: 3.84E-08 1.92E-08 2.40E-08 1.17E-07 5.24E-08 2.82E-08 1.14E-07
ene: -7.88E-01 -4.03E-01 -3.86E-01 -3.72E-01 -3.59E-01 -3.53E-01 -2.88E-01
-2.54E-01
ene: -2.14E-01 4.12E-03 7.02E-02 1.27E-01 1.68E-01 2.00E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2874
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8761E-01 -4.0334E-01 -3.8581E-01 -3.7184E-01 -3.5878E-01 -3.5289E-01
-2.8795E-01 -2.5362E-01 -2.1450E-01 4.1237E-03 7.0177E-02 1.2739E-01
1.6819E-01 2.0046E-01 2.4031E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.51E-08 1.18E-09 1.02E-09 3.70E-09 8.97E-11 1.79E-09 3.55E-08
3.10E-09
res: 1.77E-09 2.01E-08 4.89E-08 1.53E-07 5.29E-08 1.16E-07 2.28E-09
ene: -8.03E-01 -4.13E-01 -4.09E-01 -3.61E-01 -3.57E-01 -3.55E-01 -2.58E-01
-2.02E-01
ene: -1.84E-01 -8.58E-02 1.43E-02 4.35E-02 1.51E-01 1.61E-01 2.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2880
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0300E-01 -4.1253E-01 -4.0854E-01 -3.6140E-01 -3.5684E-01 -3.5502E-01
-2.5834E-01 -2.0228E-01 -1.8401E-01 -8.5846E-02 1.4325E-02 4.3503E-02
1.5053E-01 1.6125E-01 2.7366E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3995E+00 at reduced coord. 0.7250 0.4250 0.9917
, Minimum= 3.8176E-08 at reduced coord. 0.0250 0.3500 0.5250
ETOT 14 -77.990919040554 -4.703E-07 1.584E-07 6.883E-05 1.062E-03
1.337E-02
scprqt: <Vxc>= -1.5102427E-01 hartree
At SCF step 14 vres2 = 6.88E-05 < tolvrs= 1.00E-03 =>converged.
forstrnps : usepaw= 0
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.18057709E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.18057709E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.67348927E-06 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is t1xo_DS1_TIM2_DEN
ioarr: data written to disk file t1xo_DS1_TIM2_DEN
Cartesian coordinates (bohr)
3.07072937689386E+00 1.77288643235816E+00 4.19032974679683E-01
9.37783222558033E-16 3.54577286471632E+00 8.10134664140451E-01
Cartesian forces (hart/bohr); max,rms= 1.33666E-02 7.71719E-03 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 1.33665702703348E-02
0.00000000000000E+00 0.00000000000000E+00 -1.33665702703348E-02
fconv : at Broyd/MD step 2, gradients have not converged yet.
max grad (force/stress) = 1.3367E-02 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 3
------------------------------------------------------
line minimization, algorithm 4
lambda etotal dedv d2edv2
old point : 0.0000E+00 -7.7969572173E+01 -3.4219E-02 2.8527E-02
new point : 1.0000E+00 -7.7990919041E+01 -9.8109E-03 2.0509E-02
predicted point : 1.5265E+00 -7.7993416592E+01 1.2315E-17 1.6819E-02
Cartesian coordinates (bohr)
3.07072937689386E+00 1.77288643235816E+00 6.12262577701018E-01
9.25951712577708E-16 3.54577286471632E+00 6.16905061119116E-01
Cartesian forces (hart/bohr); max,rms= 1.33666E-02 7.71719E-03 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 1.33665702703348E-02
0.00000000000000E+00 0.00000000000000E+00 -1.33665702703348E-02
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
call getng diel
For input ecut= 1.387497E+01 best grid ngfft= 24 24 72
max ecut= 1.653532E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 97
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 120
ecut(hartree)= 45.000 => boxcut(ratio)= 2.02059
ewald : nr and ng are 3 and 36
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 8.03E-02 2.48E-03 2.21E-03 1.09E-02 7.36E-03 9.41E-03 6.29E-02
6.04E-03
res: 4.12E-03 1.50E-02 1.79E-02 8.10E-03 4.53E-03 9.41E-03 2.04E-03
ene: -9.37E-01 -4.62E-01 -4.60E-01 -3.90E-01 -3.83E-01 -3.82E-01 -2.54E-01
-2.48E-01
ene: -2.44E-01 -1.99E-01 -2.18E-02 7.72E-02 1.51E-01 1.78E-01 2.55E-01
res: 2.71E-04 1.25E-06 1.26E-06 2.97E-05 2.86E-05 2.35E-05 9.83E-06
7.45E-06
res: 2.48E-05 4.22E-07 1.77E-06 2.20E-06 5.86E-07 4.35E-07 3.06E-06
ene: -9.41E-01 -4.62E-01 -4.60E-01 -3.91E-01 -3.83E-01 -3.83E-01 -2.54E-01
-2.49E-01
ene: -2.44E-01 -1.99E-01 -2.20E-02 7.68E-02 1.51E-01 1.78E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2886
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.4099E-01 -4.6173E-01 -4.6006E-01 -3.9121E-01 -3.8331E-01 -3.8307E-01
-2.5420E-01 -2.4911E-01 -2.4380E-01 -1.9887E-01 -2.1984E-02 7.6761E-02
1.5055E-01 1.7796E-01 2.5492E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 8.10E-02 3.72E-03 2.40E-03 1.24E-02 7.08E-03 9.96E-03 5.04E-02
2.62E-02
res: 4.10E-03 9.27E-03 1.68E-02 6.09E-03 7.61E-03 5.54E-03 2.34E-03
ene: -9.32E-01 -4.63E-01 -4.51E-01 -3.94E-01 -3.83E-01 -3.81E-01 -3.00E-01
-2.65E-01
ene: -2.32E-01 -1.53E-01 9.56E-03 9.65E-02 1.53E-01 1.77E-01 2.02E-01
res: 2.72E-04 1.29E-06 2.07E-06 3.04E-05 2.30E-05 2.69E-05 6.33E-06
1.86E-05
res: 5.48E-06 2.37E-07 1.60E-06 1.61E-06 1.97E-06 1.54E-06 4.36E-06
ene: -9.36E-01 -4.63E-01 -4.51E-01 -3.94E-01 -3.84E-01 -3.82E-01 -3.00E-01
-2.65E-01
ene: -2.33E-01 -1.53E-01 9.29E-03 9.61E-02 1.53E-01 1.77E-01 2.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2892
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3582E-01 -4.6348E-01 -4.5092E-01 -3.9438E-01 -3.8380E-01 -3.8173E-01
-2.9976E-01 -2.6534E-01 -2.3267E-01 -1.5318E-01 9.2949E-03 9.6148E-02
1.5283E-01 1.7704E-01 2.0153E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 8.09E-02 3.37E-03 2.41E-03 1.21E-02 7.15E-03 9.94E-03 6.22E-02
1.22E-02
res: 4.18E-03 1.01E-02 1.73E-02 6.44E-03 7.23E-03 6.00E-03 1.83E-03
ene: -9.33E-01 -4.63E-01 -4.53E-01 -3.93E-01 -3.83E-01 -3.81E-01 -2.90E-01
-2.62E-01
ene: -2.35E-01 -1.61E-01 2.09E-03 9.23E-02 1.59E-01 1.86E-01 1.96E-01
res: 2.75E-04 1.98E-06 1.48E-06 3.04E-05 2.52E-05 2.70E-05 1.04E-05
1.88E-05
res: 5.99E-06 2.14E-07 1.70E-06 1.70E-06 2.31E-06 3.40E-06 2.35E-06
ene: -9.37E-01 -4.63E-01 -4.53E-01 -3.94E-01 -3.84E-01 -3.82E-01 -2.90E-01
-2.62E-01
ene: -2.36E-01 -1.61E-01 1.86E-03 9.19E-02 1.59E-01 1.86E-01 1.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2898
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3698E-01 -4.6321E-01 -4.5315E-01 -3.9369E-01 -3.8379E-01 -3.8199E-01
-2.9038E-01 -2.6221E-01 -2.3619E-01 -1.6142E-01 1.8573E-03 9.1929E-02
1.5860E-01 1.8563E-01 1.9532E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 8.07E-02 6.00E-03 2.80E-03 1.30E-02 2.38E-02 8.40E-03 1.26E-02
4.25E-03
res: 7.08E-02 5.27E-03 1.05E-02 4.93E-03 3.63E-03 7.12E-03 7.45E-03
ene: -9.25E-01 -4.61E-01 -4.36E-01 -3.97E-01 -3.83E-01 -3.80E-01 -3.43E-01
-2.93E-01
ene: -2.09E-01 -9.94E-02 5.04E-02 7.94E-02 1.35E-01 1.94E-01 2.48E-01
res: 2.33E-04 3.14E-06 5.12E-06 2.71E-05 3.52E-05 2.78E-05 1.93E-05
1.43E-05
res: 2.54E-05 4.93E-07 1.08E-06 1.84E-06 1.17E-05 3.69E-05 1.13E-03
ene: -9.29E-01 -4.61E-01 -4.37E-01 -3.97E-01 -3.84E-01 -3.81E-01 -3.44E-01
-2.94E-01
ene: -2.11E-01 -9.96E-02 5.00E-02 7.92E-02 1.35E-01 1.94E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2904
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2920E-01 -4.6127E-01 -4.3679E-01 -3.9710E-01 -3.8433E-01 -3.8051E-01
-3.4384E-01 -2.9357E-01 -2.1061E-01 -9.9567E-02 5.0041E-02 7.9227E-02
1.3468E-01 1.9370E-01 2.3694E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 8.08E-02 5.14E-03 2.93E-03 1.30E-02 2.42E-02 9.09E-03 1.23E-02
1.48E-02
res: 5.91E-02 5.69E-03 1.11E-02 4.82E-03 3.95E-03 6.53E-03 6.74E-03
ene: -9.26E-01 -4.61E-01 -4.39E-01 -3.96E-01 -3.83E-01 -3.80E-01 -3.34E-01
-2.91E-01
ene: -2.13E-01 -1.10E-01 4.93E-02 9.00E-02 1.29E-01 1.89E-01 2.39E-01
res: 2.43E-04 3.35E-06 4.65E-06 3.04E-05 3.87E-05 2.74E-05 1.84E-05
1.81E-05
res: 2.09E-05 4.23E-07 1.74E-06 2.85E-06 5.22E-06 2.46E-05 4.34E-04
ene: -9.30E-01 -4.62E-01 -4.40E-01 -3.97E-01 -3.85E-01 -3.80E-01 -3.34E-01
-2.92E-01
ene: -2.14E-01 -1.10E-01 4.89E-02 8.98E-02 1.28E-01 1.89E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2910
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3041E-01 -4.6166E-01 -4.3978E-01 -3.9680E-01 -3.8455E-01 -3.8048E-01
-3.3428E-01 -2.9158E-01 -2.1446E-01 -1.1036E-01 4.8938E-02 8.9830E-02
1.2822E-01 1.8893E-01 2.3604E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 8.09E-02 4.47E-03 3.21E-03 1.30E-02 2.42E-02 9.41E-03 1.19E-02
1.97E-02
res: 5.37E-02 5.91E-03 1.14E-02 4.76E-03 5.49E-03 5.83E-03 6.57E-03
ene: -9.27E-01 -4.61E-01 -4.41E-01 -3.96E-01 -3.83E-01 -3.80E-01 -3.26E-01
-2.94E-01
ene: -2.15E-01 -1.15E-01 4.57E-02 1.08E-01 1.24E-01 1.83E-01 2.34E-01
res: 2.52E-04 6.65E-06 3.71E-06 3.04E-05 4.36E-05 2.93E-05 3.38E-05
1.60E-05
res: 2.45E-05 3.50E-07 3.06E-06 1.40E-05 8.93E-06 5.66E-05 3.91E-04
ene: -9.31E-01 -4.61E-01 -4.42E-01 -3.97E-01 -3.85E-01 -3.80E-01 -3.26E-01
-2.95E-01
ene: -2.16E-01 -1.15E-01 4.50E-02 1.08E-01 1.24E-01 1.82E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2916
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3108E-01 -4.6133E-01 -4.4156E-01 -3.9653E-01 -3.8492E-01 -3.8043E-01
-3.2637E-01 -2.9468E-01 -2.1640E-01 -1.1486E-01 4.5046E-02 1.0783E-01
1.2359E-01 1.8234E-01 2.3148E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 8.23E-02 8.54E-03 3.13E-03 1.28E-02 2.24E-02 1.15E-02 1.41E-02
4.25E-03
res: 7.10E-02 5.40E-03 8.90E-03 8.69E-03 6.61E-03 6.51E-03 1.84E-03
ene: -9.23E-01 -4.57E-01 -4.28E-01 -3.96E-01 -3.83E-01 -3.81E-01 -3.64E-01
-3.07E-01
ene: -1.99E-01 -5.01E-02 -7.78E-04 1.25E-01 1.53E-01 1.69E-01 2.42E-01
res: 2.03E-04 1.54E-06 6.83E-06 2.03E-05 2.89E-05 2.54E-05 1.21E-05
1.08E-05
res: 1.76E-05 8.95E-06 1.84E-05 7.61E-06 2.07E-05 2.22E-07 1.28E-04
ene: -9.26E-01 -4.58E-01 -4.29E-01 -3.96E-01 -3.84E-01 -3.82E-01 -3.64E-01
-3.07E-01
ene: -2.00E-01 -5.09E-02 -2.47E-03 1.23E-01 1.52E-01 1.69E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2922
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2619E-01 -4.5765E-01 -4.2885E-01 -3.9647E-01 -3.8447E-01 -3.8194E-01
-3.6390E-01 -3.0744E-01 -2.0034E-01 -5.0884E-02 -2.4722E-03 1.2291E-01
1.5158E-01 1.6914E-01 2.3729E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 8.21E-02 7.92E-03 3.84E-03 1.26E-02 2.19E-02 1.34E-02 1.40E-02
4.75E-03
res: 7.10E-02 5.23E-03 8.97E-03 8.43E-03 3.62E-03 9.87E-03 2.74E-03
ene: -9.23E-01 -4.56E-01 -4.29E-01 -3.96E-01 -3.84E-01 -3.80E-01 -3.62E-01
-3.11E-01
ene: -1.99E-01 -5.30E-02 9.74E-03 1.19E-01 1.54E-01 1.76E-01 2.45E-01
res: 2.05E-04 1.93E-06 7.21E-06 1.98E-05 2.33E-05 3.55E-05 1.17E-05
1.26E-05
res: 1.74E-05 4.30E-06 6.53E-06 4.40E-06 1.90E-05 1.66E-05 6.17E-04
ene: -9.26E-01 -4.57E-01 -4.29E-01 -3.97E-01 -3.85E-01 -3.81E-01 -3.62E-01
-3.11E-01
ene: -2.00E-01 -5.39E-02 7.98E-03 1.18E-01 1.52E-01 1.75E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2928
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2621E-01 -4.5666E-01 -4.2898E-01 -3.9674E-01 -3.8534E-01 -3.8107E-01
-3.6244E-01 -3.1128E-01 -2.0016E-01 -5.3865E-02 7.9802E-03 1.1817E-01
1.5247E-01 1.7531E-01 2.3687E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 8.16E-02 6.50E-03 5.04E-03 1.25E-02 2.17E-02 1.69E-02 1.35E-02
5.86E-03
res: 7.19E-02 4.75E-03 8.86E-03 6.10E-03 2.77E-03 1.12E-02 4.41E-03
ene: -9.23E-01 -4.54E-01 -4.29E-01 -3.97E-01 -3.86E-01 -3.79E-01 -3.58E-01
-3.20E-01
ene: -1.97E-01 -5.75E-02 3.34E-02 1.13E-01 1.50E-01 1.80E-01 2.39E-01
res: 2.12E-04 3.55E-06 1.08E-05 2.20E-05 2.36E-05 5.06E-05 1.47E-05
1.63E-05
res: 2.87E-05 3.41E-06 4.77E-06 8.47E-06 8.83E-06 3.49E-05 1.56E-03
ene: -9.26E-01 -4.54E-01 -4.29E-01 -3.97E-01 -3.87E-01 -3.80E-01 -3.58E-01
-3.21E-01
ene: -2.00E-01 -5.81E-02 3.21E-02 1.12E-01 1.49E-01 1.79E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2934
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2624E-01 -4.5431E-01 -4.2934E-01 -3.9733E-01 -3.8672E-01 -3.7976E-01
-3.5816E-01 -3.2074E-01 -1.9984E-01 -5.8134E-02 3.2146E-02 1.1165E-01
1.4863E-01 1.7948E-01 2.2585E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 8.14E-02 5.37E-03 5.62E-03 1.26E-02 2.16E-02 1.99E-02 1.28E-02
7.17E-03
res: 7.13E-02 4.41E-03 8.70E-03 3.49E-03 3.08E-03 1.06E-02 3.86E-03
ene: -9.23E-01 -4.52E-01 -4.29E-01 -3.97E-01 -3.87E-01 -3.78E-01 -3.52E-01
-3.30E-01
ene: -1.98E-01 -5.99E-02 5.85E-02 1.11E-01 1.32E-01 1.70E-01 2.34E-01
res: 2.08E-04 4.50E-06 1.67E-05 2.58E-05 2.48E-05 5.66E-05 2.46E-05
1.75E-05
res: 2.44E-05 2.77E-06 7.60E-06 3.52E-06 3.30E-06 1.55E-05 1.10E-04
ene: -9.26E-01 -4.52E-01 -4.30E-01 -3.98E-01 -3.88E-01 -3.79E-01 -3.52E-01
-3.31E-01
ene: -2.00E-01 -6.03E-02 5.69E-02 1.11E-01 1.32E-01 1.69E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2940
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2627E-01 -4.5227E-01 -4.2973E-01 -3.9780E-01 -3.8764E-01 -3.7895E-01
-3.5237E-01 -3.3053E-01 -1.9968E-01 -6.0348E-02 5.6939E-02 1.1090E-01
1.3199E-01 1.6899E-01 2.3051E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 8.12E-02 6.52E-03 3.37E-03 1.28E-02 2.32E-02 2.24E-02 1.30E-02
4.92E-03
res: 7.22E-02 4.86E-03 9.55E-03 5.53E-03 3.48E-03 9.86E-03 9.82E-03
ene: -9.24E-01 -4.59E-01 -4.33E-01 -3.96E-01 -3.84E-01 -3.79E-01 -3.52E-01
-3.04E-01
ene: -2.02E-01 -8.11E-02 4.10E-02 9.12E-02 1.44E-01 1.93E-01 2.47E-01
res: 2.19E-04 3.45E-06 5.33E-06 2.90E-05 3.26E-05 4.27E-05 1.76E-05
1.44E-05
res: 4.12E-05 2.04E-06 4.95E-06 2.48E-06 2.43E-05 7.88E-05 2.49E-04
ene: -9.28E-01 -4.59E-01 -4.33E-01 -3.97E-01 -3.85E-01 -3.80E-01 -3.52E-01
-3.04E-01
ene: -2.05E-01 -8.15E-02 4.02E-02 9.07E-02 1.42E-01 1.91E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2946
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2771E-01 -4.5898E-01 -4.3315E-01 -3.9724E-01 -3.8490E-01 -3.8040E-01
-3.5217E-01 -3.0401E-01 -2.0532E-01 -8.1513E-02 4.0218E-02 9.0726E-02
1.4248E-01 1.9144E-01 2.3257E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 8.17E-02 6.28E-03 7.26E-03 1.14E-02 1.88E-02 1.23E-02 1.40E-02
7.72E-03
res: 7.22E-02 4.74E-03 8.36E-03 6.31E-03 6.30E-03 1.08E-02 2.61E-03
ene: -9.21E-01 -4.48E-01 -4.25E-01 -3.97E-01 -3.89E-01 -3.77E-01 -3.61E-01
-3.38E-01
ene: -1.93E-01 -3.46E-02 3.43E-02 1.23E-01 1.44E-01 1.81E-01 2.25E-01
res: 2.10E-04 1.53E-06 1.88E-05 1.96E-05 1.65E-05 4.09E-05 1.56E-05
2.38E-05
res: 3.20E-05 2.07E-06 1.06E-05 5.28E-05 2.20E-05 5.59E-05 1.18E-03
ene: -9.25E-01 -4.48E-01 -4.26E-01 -3.97E-01 -3.90E-01 -3.78E-01 -3.61E-01
-3.39E-01
ene: -1.95E-01 -3.49E-02 3.28E-02 1.21E-01 1.43E-01 1.80E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2952
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2507E-01 -4.4800E-01 -4.2595E-01 -3.9750E-01 -3.9000E-01 -3.7753E-01
-3.6144E-01 -3.3912E-01 -1.9550E-01 -3.4860E-02 3.2750E-02 1.2057E-01
1.4316E-01 1.7974E-01 2.0995E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 8.13E-02 6.36E-03 8.30E-03 1.06E-02 1.65E-02 8.99E-03 1.45E-02
9.47E-03
res: 7.25E-02 4.71E-03 7.53E-03 2.95E-03 2.24E-03 1.43E-02 1.61E-03
ene: -9.21E-01 -4.43E-01 -4.22E-01 -3.97E-01 -3.93E-01 -3.73E-01 -3.61E-01
-3.53E-01
ene: -1.91E-01 -2.08E-02 4.76E-02 9.44E-02 1.47E-01 2.02E-01 2.18E-01
res: 2.02E-04 1.23E-06 2.51E-05 1.48E-05 1.03E-05 1.87E-05 9.83E-06
2.19E-05
res: 2.13E-05 2.73E-07 9.35E-06 6.76E-06 2.29E-06 1.64E-04 6.16E-04
ene: -9.24E-01 -4.43E-01 -4.24E-01 -3.97E-01 -3.94E-01 -3.74E-01 -3.62E-01
-3.54E-01
ene: -1.93E-01 -2.09E-02 4.57E-02 9.32E-02 1.46E-01 2.00E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2958
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2443E-01 -4.4289E-01 -4.2382E-01 -3.9717E-01 -3.9367E-01 -3.7364E-01
-3.6170E-01 -3.5409E-01 -1.9314E-01 -2.0924E-02 4.5728E-02 9.3207E-02
1.4649E-01 1.9990E-01 2.1150E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 8.10E-02 4.12E-03 2.62E-03 1.27E-02 6.94E-03 9.83E-03 1.36E-02
6.37E-02
res: 4.92E-03 7.69E-03 1.59E-02 5.47E-03 7.50E-03 4.71E-03 3.43E-03
ene: -9.30E-01 -4.63E-01 -4.47E-01 -3.95E-01 -3.84E-01 -3.81E-01 -3.12E-01
-2.76E-01
ene: -2.24E-01 -1.37E-01 2.44E-02 1.04E-01 1.37E-01 1.79E-01 2.15E-01
res: 2.60E-04 2.60E-06 2.11E-06 3.22E-05 2.32E-05 2.71E-05 1.22E-05
1.72E-05
res: 7.61E-06 2.72E-07 1.88E-06 1.81E-06 3.18E-06 7.20E-06 2.54E-05
ene: -9.34E-01 -4.63E-01 -4.47E-01 -3.95E-01 -3.84E-01 -3.81E-01 -3.13E-01
-2.77E-01
ene: -2.26E-01 -1.37E-01 2.40E-02 1.03E-01 1.36E-01 1.78E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2964
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3372E-01 -4.6316E-01 -4.4690E-01 -3.9544E-01 -3.8417E-01 -3.8114E-01
-3.1271E-01 -2.7674E-01 -2.2553E-01 -1.3703E-01 2.4024E-02 1.0350E-01
1.3649E-01 1.7845E-01 2.1388E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 8.07E-02 4.82E-03 4.23E-03 1.30E-02 2.31E-02 8.45E-03 1.23E-02
6.42E-03
res: 7.02E-02 4.70E-03 1.00E-02 4.20E-03 2.71E-03 7.74E-03 1.58E-02
ene: -9.24E-01 -4.57E-01 -4.35E-01 -3.97E-01 -3.85E-01 -3.79E-01 -3.39E-01
-3.14E-01
ene: -2.03E-01 -8.86E-02 6.79E-02 9.98E-02 1.28E-01 1.77E-01 2.54E-01
res: 2.33E-04 1.08E-05 4.67E-06 2.55E-05 4.68E-05 3.41E-05 5.03E-05
1.72E-05
res: 4.79E-05 9.63E-07 1.10E-05 3.09E-05 4.86E-06 6.05E-05 1.02E-03
ene: -9.28E-01 -4.58E-01 -4.35E-01 -3.97E-01 -3.86E-01 -3.80E-01 -3.40E-01
-3.14E-01
ene: -2.07E-01 -8.87E-02 6.61E-02 9.84E-02 1.28E-01 1.75E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2970
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.2842E-01 -4.5751E-01 -4.3549E-01 -3.9739E-01 -3.8598E-01 -3.7978E-01
-3.3981E-01 -3.1439E-01 -2.0716E-01 -8.8711E-02 6.6132E-02 9.8431E-02
1.2785E-01 1.7489E-01 2.2892E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 8.06E-02 2.81E-03 2.28E-03 1.13E-02 7.29E-03 9.71E-03 6.32E-02
8.10E-03
res: 4.07E-03 1.27E-02 1.79E-02 7.45E-03 5.10E-03 8.26E-03 1.80E-03
ene: -9.36E-01 -4.62E-01 -4.58E-01 -3.91E-01 -3.83E-01 -3.82E-01 -2.69E-01
-2.50E-01
ene: -2.43E-01 -1.83E-01 -1.37E-02 8.25E-02 1.55E-01 1.83E-01 2.24E-01
res: 2.73E-04 1.74E-06 1.13E-06 2.95E-05 2.71E-05 2.64E-05 1.02E-05
2.05E-05
res: 7.03E-06 2.52E-07 1.63E-06 2.08E-06 9.16E-07 2.57E-07 1.81E-06
ene: -9.40E-01 -4.62E-01 -4.58E-01 -3.92E-01 -3.83E-01 -3.83E-01 -2.70E-01
-2.51E-01
ene: -2.44E-01 -1.83E-01 -1.39E-02 8.20E-02 1.54E-01 1.83E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2976
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-9.3957E-01 -4.6244E-01 -4.5768E-01 -3.9211E-01 -3.8347E-01 -3.8270E-01
-2.6956E-01 -2.5067E-01 -2.4434E-01 -1.8309E-01 -1.3868E-02 8.2044E-02
1.5444E-01 1.8325E-01 2.2352E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4228E+00 at reduced coord. 0.7500 0.3750 0.0000
, Minimum= 2.2326E-08 at reduced coord. 0.5750 0.2750 0.4750
ETOT 1 -77.601494155909 -7.760E+01 1.563E-03 1.673E+04 1.912E+00
1.925E+00
scprqt: <Vxc>= -1.5073586E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 4.67478E+00 3.15772E+00 2.71487E+00 2.71487E+00 2.09326E+00
6-10 : 1.76627E+00 1.76627E+00 1.76260E+00 1.50210E+00 1.39138E+00
11-15: 1.39138E+00 1.34671E+00 1.22850E+00 1.22850E+00 1.20468E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Simple mixing update:
residual square of the potential : 2506.29271949601
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.39E-02 1.90E-03 1.77E-03 3.49E-03 4.16E-04 1.35E-03 1.19E-02
2.40E-02
res: 2.23E-03 1.33E-02 3.98E-03 7.32E-03 8.53E-03 4.64E-03 1.31E-03
ene: -7.55E-01 -3.79E-01 -3.78E-01 -3.29E-01 -3.28E-01 -3.27E-01 -2.28E-01
-1.37E-01
ene: -1.26E-01 -6.92E-02 1.36E-02 3.48E-02 1.49E-01 1.58E-01 3.27E-01
res: 1.32E-05 2.08E-07 1.48E-07 5.41E-07 2.42E-07 8.61E-07 4.12E-06
2.10E-06
res: 1.22E-06 2.36E-06 7.75E-07 5.02E-07 1.14E-06 1.17E-06 5.11E-06
ene: -7.55E-01 -3.79E-01 -3.78E-01 -3.29E-01 -3.28E-01 -3.27E-01 -2.28E-01
-1.38E-01
ene: -1.26E-01 -6.96E-02 1.34E-02 3.46E-02 1.48E-01 1.58E-01 3.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2982
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.5526E-01 -3.7941E-01 -3.7797E-01 -3.2894E-01 -3.2769E-01 -3.2721E-01
-2.2844E-01 -1.3764E-01 -1.2628E-01 -6.9582E-02 1.3404E-02 3.4597E-02
1.4802E-01 1.5793E-01 3.2731E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 4.29E-02 2.53E-03 1.74E-03 3.51E-03 4.81E-04 1.70E-03 6.59E-03
2.28E-03
res: 2.96E-02 1.02E-02 3.88E-03 7.46E-03 6.24E-03 8.37E-03 4.09E-03
ene: -7.47E-01 -3.79E-01 -3.69E-01 -3.36E-01 -3.28E-01 -3.26E-01 -2.10E-01
-1.90E-01
ene: -1.51E-01 -2.09E-02 3.18E-02 6.48E-02 1.68E-01 1.80E-01 2.54E-01
res: 1.39E-05 5.30E-07 3.15E-07 1.10E-06 2.81E-07 1.03E-06 3.44E-06
2.83E-06
res: 1.16E-06 2.01E-06 1.84E-06 4.61E-07 5.02E-07 2.90E-06 1.02E-05
ene: -7.47E-01 -3.79E-01 -3.69E-01 -3.36E-01 -3.28E-01 -3.26E-01 -2.10E-01
-1.91E-01
ene: -1.51E-01 -2.13E-02 3.12E-02 6.47E-02 1.68E-01 1.80E-01 2.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2988
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.4745E-01 -3.7911E-01 -3.6887E-01 -3.3644E-01 -3.2823E-01 -3.2607E-01
-2.0995E-01 -1.9059E-01 -1.5141E-01 -2.1344E-02 3.1208E-02 6.4675E-02
1.6772E-01 1.7956E-01 2.5299E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 4.30E-02 2.35E-03 1.77E-03 3.49E-03 5.00E-04 1.63E-03 6.69E-03
3.10E-03
res: 2.84E-02 1.08E-02 3.93E-03 7.49E-03 8.54E-03 4.92E-03 4.43E-03
ene: -7.49E-01 -3.79E-01 -3.71E-01 -3.35E-01 -3.28E-01 -3.26E-01 -2.12E-01
-1.81E-01
ene: -1.48E-01 -2.93E-02 2.79E-02 5.76E-02 1.65E-01 1.73E-01 2.67E-01
res: 1.31E-05 5.44E-07 2.33E-07 9.33E-07 4.64E-07 9.66E-07 2.84E-06
3.10E-06
res: 8.40E-07 2.47E-06 1.63E-06 4.59E-07 3.87E-07 2.46E-06 7.14E-06
ene: -7.49E-01 -3.80E-01 -3.71E-01 -3.35E-01 -3.28E-01 -3.26E-01 -2.12E-01
-1.82E-01
ene: -1.48E-01 -2.99E-02 2.74E-02 5.74E-02 1.65E-01 1.73E-01 2.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2994
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.4922E-01 -3.7952E-01 -3.7095E-01 -3.3489E-01 -3.2819E-01 -3.2630E-01
-2.1211E-01 -1.8159E-01 -1.4776E-01 -2.9852E-02 2.7378E-02 5.7387E-02
1.6504E-01 1.7273E-01 2.6631E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 4.21E-02 3.20E-03 1.74E-03 3.42E-03 5.18E-04 1.84E-03 5.35E-03
2.26E-03
res: 3.37E-02 6.25E-03 4.34E-03 5.42E-03 8.01E-03 5.36E-03 5.78E-03
ene: -7.36E-01 -3.72E-01 -3.55E-01 -3.43E-01 -3.29E-01 -3.25E-01 -2.56E-01
-1.83E-01
ene: -1.72E-01 3.46E-02 5.61E-02 1.23E-01 1.81E-01 1.96E-01 2.49E-01
res: 2.05E-05 1.02E-06 4.54E-07 2.36E-06 3.77E-07 1.82E-06 2.85E-06
1.42E-06
res: 7.97E-06 7.05E-06 4.45E-06 5.17E-05 1.05E-05 7.42E-05 4.05E-04
ene: -7.37E-01 -3.72E-01 -3.55E-01 -3.43E-01 -3.29E-01 -3.25E-01 -2.56E-01
-1.83E-01
ene: -1.72E-01 3.38E-02 5.54E-02 1.18E-01 1.80E-01 1.92E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3000
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3725E-01 -3.7178E-01 -3.5508E-01 -3.4334E-01 -3.2891E-01 -3.2528E-01
-2.5574E-01 -1.8276E-01 -1.7246E-01 3.3750E-02 5.5395E-02 1.1832E-01
1.8003E-01 1.9158E-01 2.3888E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 4.17E-02 3.07E-03 1.78E-03 3.51E-03 5.96E-04 1.84E-03 5.53E-03
2.62E-03
res: 3.30E-02 6.95E-03 3.55E-03 7.38E-03 1.05E-02 4.16E-03 3.67E-03
ene: -7.38E-01 -3.74E-01 -3.57E-01 -3.42E-01 -3.29E-01 -3.25E-01 -2.43E-01
-1.82E-01
ene: -1.77E-01 2.39E-02 5.23E-02 1.07E-01 1.82E-01 2.00E-01 2.33E-01
res: 1.97E-05 8.24E-07 5.89E-07 2.09E-06 9.78E-07 1.70E-06 1.69E-06
1.86E-06
res: 2.52E-06 1.04E-06 1.64E-05 7.98E-07 1.25E-06 1.21E-05 1.10E-04
ene: -7.39E-01 -3.74E-01 -3.57E-01 -3.42E-01 -3.29E-01 -3.25E-01 -2.43E-01
-1.82E-01
ene: -1.77E-01 2.36E-02 5.07E-02 1.07E-01 1.82E-01 2.00E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3006
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3913E-01 -3.7416E-01 -3.5742E-01 -3.4203E-01 -3.2903E-01 -3.2525E-01
-2.4327E-01 -1.8188E-01 -1.7743E-01 2.3625E-02 5.0702E-02 1.0708E-01
1.8220E-01 1.9952E-01 2.3004E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 4.16E-02 2.85E-03 1.84E-03 3.56E-03 6.92E-04 1.85E-03 5.42E-03
3.20E-03
res: 3.16E-02 7.49E-03 3.67E-03 1.04E-02 9.90E-03 3.67E-03 3.55E-03
ene: -7.39E-01 -3.75E-01 -3.58E-01 -3.41E-01 -3.29E-01 -3.25E-01 -2.33E-01
-1.86E-01
ene: -1.80E-01 2.00E-02 5.07E-02 1.02E-01 1.83E-01 2.11E-01 2.28E-01
res: 2.50E-05 7.96E-07 6.26E-07 2.00E-06 1.37E-06 2.12E-06 1.85E-06
1.70E-06
res: 2.73E-06 4.03E-06 1.94E-05 2.98E-07 1.04E-06 1.39E-05 3.60E-05
ene: -7.40E-01 -3.75E-01 -3.58E-01 -3.41E-01 -3.29E-01 -3.25E-01 -2.33E-01
-1.86E-01
ene: -1.80E-01 1.96E-02 4.85E-02 1.02E-01 1.82E-01 2.09E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3012
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.4017E-01 -3.7535E-01 -3.5835E-01 -3.4104E-01 -3.2936E-01 -3.2525E-01
-2.3338E-01 -1.8643E-01 -1.8029E-01 1.9643E-02 4.8547E-02 1.0199E-01
1.8233E-01 2.0939E-01 2.2621E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 4.19E-02 3.69E-03 1.76E-03 3.00E-03 5.08E-04 1.69E-03 4.81E-03
2.24E-03
res: 3.62E-02 3.94E-03 3.66E-03 5.35E-03 7.02E-03 4.15E-03 2.29E-03
ene: -7.32E-01 -3.62E-01 -3.48E-01 -3.46E-01 -3.29E-01 -3.26E-01 -2.83E-01
-1.97E-01
ene: -1.56E-01 6.57E-02 8.42E-02 1.37E-01 1.79E-01 1.95E-01 2.17E-01
res: 1.92E-05 2.64E-06 5.11E-07 1.48E-06 4.55E-07 2.83E-06 9.10E-06
1.50E-06
res: 1.04E-05 6.24E-06 2.86E-05 1.01E-05 2.75E-06 1.97E-06 5.03E-05
ene: -7.33E-01 -3.62E-01 -3.48E-01 -3.46E-01 -3.29E-01 -3.26E-01 -2.84E-01
-1.97E-01
ene: -1.58E-01 6.49E-02 8.12E-02 1.36E-01 1.78E-01 1.95E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3018
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3252E-01 -3.6214E-01 -3.4755E-01 -3.4588E-01 -3.2921E-01 -3.2627E-01
-2.8399E-01 -1.9742E-01 -1.5803E-01 6.4912E-02 8.1208E-02 1.3619E-01
1.7808E-01 1.9462E-01 2.1483E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 4.16E-02 3.55E-03 1.81E-03 3.06E-03 7.26E-04 1.62E-03 4.82E-03
2.53E-03
res: 3.58E-02 3.98E-03 3.54E-03 5.35E-03 7.06E-03 4.16E-03 2.28E-03
ene: -7.32E-01 -3.62E-01 -3.47E-01 -3.46E-01 -3.30E-01 -3.26E-01 -2.81E-01
-2.03E-01
ene: -1.57E-01 6.58E-02 8.65E-02 1.42E-01 1.80E-01 1.91E-01 2.31E-01
res: 2.18E-05 2.35E-06 1.30E-06 1.61E-06 2.06E-06 2.94E-06 8.56E-06
4.20E-06
res: 1.43E-05 6.99E-06 1.13E-05 1.28E-05 7.39E-06 3.98E-06 7.20E-05
ene: -7.33E-01 -3.63E-01 -3.47E-01 -3.46E-01 -3.30E-01 -3.26E-01 -2.82E-01
-2.03E-01
ene: -1.58E-01 6.52E-02 8.30E-02 1.41E-01 1.78E-01 1.91E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3024
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3256E-01 -3.6269E-01 -3.4659E-01 -3.4557E-01 -3.2956E-01 -3.2570E-01
-2.8197E-01 -2.0299E-01 -1.5807E-01 6.5234E-02 8.2952E-02 1.4085E-01
1.7849E-01 1.9081E-01 2.2840E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 4.19E-02 3.21E-03 1.95E-03 3.26E-03 9.73E-04 1.74E-03 4.78E-03
3.12E-03
res: 3.45E-02 4.13E-03 3.31E-03 5.42E-03 7.70E-03 5.95E-03 5.02E-03
ene: -7.31E-01 -3.63E-01 -3.45E-01 -3.45E-01 -3.30E-01 -3.24E-01 -2.75E-01
-2.16E-01
ene: -1.57E-01 6.65E-02 8.97E-02 1.56E-01 1.82E-01 1.97E-01 2.58E-01
res: 2.56E-05 2.88E-06 2.24E-06 2.41E-06 3.31E-06 2.95E-06 1.40E-05
6.27E-06
res: 1.27E-05 3.75E-06 3.21E-05 4.00E-05 4.45E-05 4.66E-05 6.07E-04
ene: -7.33E-01 -3.64E-01 -3.45E-01 -3.45E-01 -3.30E-01 -3.24E-01 -2.76E-01
-2.17E-01
ene: -1.58E-01 6.58E-02 8.55E-02 1.52E-01 1.79E-01 1.95E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3030
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3264E-01 -3.6367E-01 -3.4498E-01 -3.4469E-01 -3.3039E-01 -3.2437E-01
-2.7589E-01 -2.1661E-01 -1.5824E-01 6.5846E-02 8.5466E-02 1.5223E-01
1.7924E-01 1.9515E-01 2.5123E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 4.21E-02 2.93E-03 2.14E-03 3.42E-03 1.02E-03 1.85E-03 4.80E-03
3.75E-03
res: 3.34E-02 4.27E-03 2.45E-03 5.50E-03 1.01E-02 9.39E-03 2.51E-03
ene: -7.32E-01 -3.64E-01 -3.44E-01 -3.44E-01 -3.31E-01 -3.23E-01 -2.67E-01
-2.29E-01
ene: -1.57E-01 6.66E-02 8.89E-02 1.59E-01 1.89E-01 2.05E-01 2.63E-01
res: 2.08E-05 2.08E-06 2.52E-06 1.87E-06 1.70E-06 2.98E-06 7.01E-06
7.83E-06
res: 9.71E-06 9.82E-07 1.00E-05 5.90E-06 2.65E-05 1.99E-05 1.50E-04
ene: -7.33E-01 -3.64E-01 -3.44E-01 -3.44E-01 -3.31E-01 -3.23E-01 -2.68E-01
-2.30E-01
ene: -1.58E-01 6.62E-02 8.65E-02 1.58E-01 1.88E-01 2.04E-01 2.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3036
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3270E-01 -3.6429E-01 -3.4424E-01 -3.4367E-01 -3.3112E-01 -3.2325E-01
-2.6781E-01 -2.3034E-01 -1.5842E-01 6.6205E-02 8.6516E-02 1.5832E-01
1.8798E-01 2.0399E-01 2.5709E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 4.18E-02 3.29E-03 1.80E-03 3.32E-03 6.31E-04 1.79E-03 5.07E-03
2.57E-03
res: 3.44E-02 5.17E-03 3.84E-03 4.62E-03 6.57E-03 6.77E-03 4.66E-03
ene: -7.34E-01 -3.68E-01 -3.51E-01 -3.44E-01 -3.29E-01 -3.25E-01 -2.67E-01
-1.95E-01
ene: -1.64E-01 5.15E-02 6.64E-02 1.37E-01 1.76E-01 1.94E-01 2.62E-01
res: 2.14E-05 1.65E-06 1.31E-06 2.27E-06 1.82E-06 1.61E-06 3.57E-06
5.33E-06
res: 1.49E-05 5.41E-06 8.85E-06 8.22E-06 3.51E-05 3.95E-05 1.07E-03
ene: -7.35E-01 -3.68E-01 -3.51E-01 -3.44E-01 -3.29E-01 -3.25E-01 -2.67E-01
-1.95E-01
ene: -1.65E-01 5.07E-02 6.45E-02 1.36E-01 1.75E-01 1.92E-01 2.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3042
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3493E-01 -3.6821E-01 -3.5078E-01 -3.4437E-01 -3.2937E-01 -3.2525E-01
-2.6709E-01 -1.9522E-01 -1.6537E-01 5.0676E-02 6.4471E-02 1.3573E-01
1.7500E-01 1.9205E-01 2.5207E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 4.22E-02 3.16E-03 2.00E-03 3.20E-03 1.28E-03 1.92E-03 4.63E-03
3.52E-03
res: 3.42E-02 2.87E-03 3.97E-03 6.33E-03 8.94E-03 4.15E-03 4.08E-03
ene: -7.29E-01 -3.59E-01 -3.45E-01 -3.40E-01 -3.32E-01 -3.19E-01 -2.79E-01
-2.41E-01
ene: -1.51E-01 7.83E-02 1.17E-01 1.59E-01 1.95E-01 2.10E-01 2.49E-01
res: 2.77E-05 2.66E-06 3.81E-06 1.47E-06 2.06E-06 4.85E-06 1.14E-05
4.09E-06
res: 1.56E-05 3.37E-06 2.74E-05 1.68E-05 3.41E-06 1.37E-04 3.95E-04
ene: -7.31E-01 -3.59E-01 -3.45E-01 -3.40E-01 -3.32E-01 -3.20E-01 -2.81E-01
-2.42E-01
ene: -1.53E-01 7.73E-02 1.14E-01 1.58E-01 1.95E-01 2.05E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3048
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3083E-01 -3.5889E-01 -3.4481E-01 -3.4028E-01 -3.3163E-01 -3.1980E-01
-2.8095E-01 -2.4153E-01 -1.5259E-01 7.7266E-02 1.1422E-01 1.5780E-01
1.9471E-01 2.0526E-01 2.4103E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 4.20E-02 3.04E-03 1.88E-03 3.39E-03 1.25E-03 2.18E-03 4.55E-03
3.74E-03
res: 3.39E-02 1.56E-03 3.59E-03 5.26E-03 7.39E-03 5.81E-03 3.50E-03
ene: -7.28E-01 -3.55E-01 -3.44E-01 -3.39E-01 -3.32E-01 -3.12E-01 -2.78E-01
-2.63E-01
ene: -1.49E-01 8.60E-02 1.35E-01 1.70E-01 1.98E-01 2.11E-01 2.50E-01
res: 3.02E-05 1.24E-06 3.95E-06 1.00E-06 4.49E-06 3.89E-06 5.71E-06
5.23E-06
res: 1.58E-05 4.19E-06 1.31E-05 1.15E-05 7.58E-06 4.24E-05 1.97E-04
ene: -7.30E-01 -3.55E-01 -3.45E-01 -3.40E-01 -3.33E-01 -3.12E-01 -2.80E-01
-2.64E-01
ene: -1.50E-01 8.53E-02 1.33E-01 1.69E-01 1.97E-01 2.10E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3054
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.2984E-01 -3.5542E-01 -3.4460E-01 -3.3954E-01 -3.3250E-01 -3.1213E-01
-2.7962E-01 -2.6385E-01 -1.4951E-01 8.5264E-02 1.3334E-01 1.6913E-01
1.9669E-01 2.0989E-01 2.4786E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 4.22E-02 2.71E-03 1.77E-03 3.53E-03 5.49E-04 1.78E-03 6.08E-03
2.74E-03
res: 3.07E-02 9.00E-03 3.89E-03 7.74E-03 4.23E-03 6.54E-03 3.83E-03
ene: -7.44E-01 -3.78E-01 -3.65E-01 -3.39E-01 -3.29E-01 -3.26E-01 -2.17E-01
-1.90E-01
ene: -1.65E-01 -3.80E-03 3.90E-02 7.98E-02 1.73E-01 1.94E-01 2.37E-01
res: 1.50E-05 5.34E-07 3.68E-07 1.41E-06 6.19E-07 1.13E-06 1.03E-06
1.18E-06
res: 8.39E-07 1.46E-06 2.60E-06 9.96E-07 2.25E-07 1.57E-06 1.07E-05
ene: -7.44E-01 -3.78E-01 -3.65E-01 -3.39E-01 -3.29E-01 -3.26E-01 -2.17E-01
-1.91E-01
ene: -1.65E-01 -4.15E-03 3.84E-02 7.96E-02 1.73E-01 1.94E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3060
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.4424E-01 -3.7797E-01 -3.6461E-01 -3.3873E-01 -3.2861E-01 -3.2569E-01
-2.1720E-01 -1.9078E-01 -1.6466E-01 -4.1468E-03 3.8424E-02 7.9620E-02
1.7336E-01 1.9358E-01 2.3605E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 4.30E-02 2.87E-03 1.93E-03 3.56E-03 8.66E-04 1.86E-03 5.18E-03
3.39E-03
res: 3.22E-02 6.04E-03 2.87E-03 8.28E-03 8.51E-03 1.03E-02 6.17E-03
ene: -7.34E-01 -3.70E-01 -3.51E-01 -3.43E-01 -3.30E-01 -3.25E-01 -2.49E-01
-2.10E-01
ene: -1.68E-01 4.76E-02 6.90E-02 1.32E-01 1.95E-01 2.09E-01 2.94E-01
res: 3.26E-05 5.05E-06 1.66E-06 3.43E-06 4.90E-06 4.01E-06 3.77E-05
2.85E-06
res: 8.13E-06 1.45E-05 5.40E-05 6.71E-06 1.62E-04 9.74E-04 6.03E-03
ene: -7.36E-01 -3.71E-01 -3.51E-01 -3.43E-01 -3.30E-01 -3.25E-01 -2.51E-01
-2.10E-01
ene: -1.69E-01 4.61E-02 6.26E-02 1.30E-01 1.92E-01 2.04E-01 2.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3066
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3605E-01 -3.7064E-01 -3.5079E-01 -3.4292E-01 -3.3028E-01 -3.2471E-01
-2.5081E-01 -2.1021E-01 -1.6856E-01 4.6111E-02 6.2620E-02 1.3021E-01
1.9211E-01 2.0404E-01 2.5300E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.36E-02 2.06E-03 1.78E-03 3.47E-03 4.52E-04 1.45E-03 7.34E-03
5.83E-03
res: 2.60E-02 1.22E-02 3.97E-03 7.42E-03 8.55E-03 4.18E-03 1.56E-03
ene: -7.53E-01 -3.80E-01 -3.76E-01 -3.31E-01 -3.28E-01 -3.27E-01 -2.22E-01
-1.56E-01
ene: -1.34E-01 -5.24E-02 1.87E-02 4.23E-02 1.56E-01 1.61E-01 3.00E-01
res: 1.30E-05 4.20E-07 1.36E-07 7.56E-07 3.44E-07 9.07E-07 4.17E-06
2.56E-06
res: 8.71E-07 2.34E-06 8.89E-07 4.25E-07 1.11E-06 1.41E-06 3.28E-06
ene: -7.53E-01 -3.80E-01 -3.76E-01 -3.31E-01 -3.28E-01 -3.27E-01 -2.22E-01
-1.57E-01
ene: -1.34E-01 -5.28E-02 1.85E-02 4.21E-02 1.56E-01 1.61E-01 3.00E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3072
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.5313E-01 -3.7966E-01 -3.7556E-01 -3.3125E-01 -3.2786E-01 -3.2687E-01
-2.2217E-01 -1.5666E-01 -1.3390E-01 -5.2770E-02 1.8534E-02 4.2134E-02
1.5587E-01 1.6082E-01 3.0019E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4029E+00 at reduced coord. 0.7500 0.4250 0.0583
, Minimum= 1.7721E-07 at reduced coord. 0.3250 0.6500 0.5250
ETOT 2 -77.954907353464 -3.534E-01 6.025E-03 4.943E+02 2.062E+00
1.367E-01
scprqt: <Vxc>= -1.5814747E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.932 0.679E-01
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.76E-03 2.83E-04 2.64E-04 4.16E-05 5.83E-06 5.33E-05 2.29E-03
7.07E-04
res: 3.06E-04 1.72E-03 9.13E-04 1.46E-03 1.60E-04 1.53E-03 1.22E-04
ene: -8.21E-01 -4.16E-01 -4.14E-01 -3.56E-01 -3.54E-01 -3.52E-01 -2.75E-01
-1.94E-01
ene: -1.87E-01 -1.06E-01 -2.17E-03 2.57E-02 1.40E-01 1.44E-01 3.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3078
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2111E-01 -4.1587E-01 -4.1434E-01 -3.5575E-01 -3.5410E-01 -3.5215E-01
-2.7550E-01 -1.9421E-01 -1.8676E-01 -1.0650E-01 -2.1688E-03 2.5688E-02
1.3965E-01 1.4352E-01 3.0237E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.69E-03 3.28E-04 2.42E-04 1.86E-04 5.52E-06 5.65E-05 1.39E-03
1.61E-03
res: 2.96E-04 1.64E-03 1.21E-03 1.10E-03 7.26E-04 5.32E-04 3.86E-04
ene: -8.14E-01 -4.16E-01 -4.05E-01 -3.65E-01 -3.55E-01 -3.51E-01 -2.54E-01
-2.44E-01
ene: -2.10E-01 -5.77E-02 1.28E-02 5.62E-02 1.57E-01 1.71E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3084
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1429E-01 -4.1605E-01 -4.0487E-01 -3.6456E-01 -3.5463E-01 -3.5118E-01
-2.5412E-01 -2.4415E-01 -2.0993E-01 -5.7686E-02 1.2771E-02 5.6233E-02
1.5656E-01 1.7068E-01 2.2462E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.71E-03 3.02E-04 2.62E-04 1.63E-04 5.79E-06 5.58E-05 1.94E-03
1.11E-03
res: 3.84E-04 1.63E-03 1.20E-03 1.17E-03 7.64E-04 6.45E-04 2.87E-04
ene: -8.16E-01 -4.16E-01 -4.07E-01 -3.63E-01 -3.55E-01 -3.51E-01 -2.59E-01
-2.34E-01
ene: -2.06E-01 -6.69E-02 9.22E-03 4.88E-02 1.53E-01 1.64E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3090
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1583E-01 -4.1629E-01 -4.0707E-01 -3.6281E-01 -3.5459E-01 -3.5135E-01
-2.5865E-01 -2.3353E-01 -2.0623E-01 -6.6949E-02 9.2217E-03 4.8823E-02
1.5290E-01 1.6387E-01 2.3912E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.48E-03 4.06E-04 2.09E-04 2.69E-04 5.06E-06 6.77E-05 6.19E-04
2.40E-04
res: 2.51E-03 1.62E-03 5.29E-04 6.48E-04 4.81E-04 5.50E-04 5.97E-04
ene: -8.05E-01 -4.10E-01 -3.90E-01 -3.72E-01 -3.55E-01 -3.51E-01 -2.96E-01
-2.40E-01
ene: -2.29E-01 6.75E-04 3.84E-02 1.11E-01 1.56E-01 1.80E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3096
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0543E-01 -4.1001E-01 -3.9016E-01 -3.7221E-01 -3.5530E-01 -3.5122E-01
-2.9558E-01 -2.3994E-01 -2.2882E-01 6.7469E-04 3.8358E-02 1.1089E-01
1.5564E-01 1.8004E-01 2.2659E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.53E-03 3.75E-04 2.30E-04 2.58E-04 5.70E-06 6.58E-05 6.21E-04
5.47E-04
res: 2.29E-03 1.64E-03 7.74E-04 8.06E-04 1.74E-04 6.06E-04 7.22E-04
ene: -8.07E-01 -4.12E-01 -3.93E-01 -3.71E-01 -3.55E-01 -3.51E-01 -2.85E-01
-2.38E-01
ene: -2.33E-01 -1.03E-02 3.29E-02 9.90E-02 1.70E-01 1.78E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3102
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0705E-01 -4.1186E-01 -3.9285E-01 -3.7081E-01 -3.5542E-01 -3.5092E-01
-2.8458E-01 -2.3792E-01 -2.3325E-01 -1.0325E-02 3.2873E-02 9.9032E-02
1.6970E-01 1.7826E-01 2.1505E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.55E-03 3.34E-04 2.58E-04 2.52E-04 6.52E-06 6.59E-05 5.75E-04
5.70E-04
res: 2.39E-03 1.66E-03 8.76E-04 9.15E-04 2.63E-04 5.37E-04 6.78E-04
ene: -8.08E-01 -4.13E-01 -3.94E-01 -3.70E-01 -3.56E-01 -3.51E-01 -2.76E-01
-2.41E-01
ene: -2.36E-01 -1.49E-02 3.02E-02 9.31E-02 1.75E-01 1.85E-01 2.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3108
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0796E-01 -4.1266E-01 -3.9406E-01 -3.6978E-01 -3.5575E-01 -3.5080E-01
-2.7567E-01 -2.4133E-01 -2.3565E-01 -1.4900E-02 3.0234E-02 9.3094E-02
1.7476E-01 1.8493E-01 2.0920E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.52E-03 4.78E-04 1.85E-04 2.94E-04 4.80E-06 7.84E-05 5.53E-04
2.03E-04
res: 2.60E-03 5.64E-04 7.80E-04 9.50E-04 2.45E-04 4.25E-04 6.52E-04
ene: -8.01E-01 -4.02E-01 -3.82E-01 -3.75E-01 -3.56E-01 -3.54E-01 -3.19E-01
-2.55E-01
ene: -2.18E-01 4.33E-02 5.80E-02 1.06E-01 1.70E-01 1.89E-01 2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3114
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0136E-01 -4.0210E-01 -3.8185E-01 -3.7489E-01 -3.5559E-01 -3.5377E-01
-3.1911E-01 -2.5455E-01 -2.1755E-01 4.3298E-02 5.7965E-02 1.0606E-01
1.6968E-01 1.8877E-01 2.0447E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.49E-03 4.46E-04 2.07E-04 2.98E-04 5.38E-06 9.14E-05 5.63E-04
2.82E-04
res: 2.56E-03 6.66E-04 7.41E-04 9.26E-04 2.63E-04 6.39E-04 3.81E-04
ene: -8.01E-01 -4.02E-01 -3.81E-01 -3.75E-01 -3.56E-01 -3.53E-01 -3.18E-01
-2.59E-01
ene: -2.18E-01 4.27E-02 5.92E-02 1.12E-01 1.71E-01 1.80E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3120
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0138E-01 -4.0206E-01 -3.8114E-01 -3.7460E-01 -3.5596E-01 -3.5327E-01
-3.1775E-01 -2.5895E-01 -2.1761E-01 4.2736E-02 5.9171E-02 1.1225E-01
1.7086E-01 1.7985E-01 2.2166E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.43E-03 3.93E-04 2.31E-04 3.00E-04 7.00E-06 1.19E-04 5.82E-04
4.24E-04
res: 2.49E-03 8.91E-04 6.79E-04 8.13E-04 6.81E-04 3.67E-04 2.70E-04
ene: -8.01E-01 -4.02E-01 -3.80E-01 -3.74E-01 -3.57E-01 -3.52E-01 -3.13E-01
-2.70E-01
ene: -2.18E-01 4.18E-02 6.09E-02 1.28E-01 1.66E-01 1.85E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3126
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0145E-01 -4.0198E-01 -3.7960E-01 -3.7392E-01 -3.5679E-01 -3.5205E-01
-3.1345E-01 -2.6996E-01 -2.1775E-01 4.1820E-02 6.0933E-02 1.2802E-01
1.6585E-01 1.8460E-01 2.4375E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.38E-03 3.66E-04 2.64E-04 2.60E-04 7.47E-06 1.37E-04 5.94E-04
5.64E-04
res: 2.44E-03 1.03E-03 6.59E-04 7.03E-04 8.00E-04 2.59E-04 3.44E-04
ene: -8.01E-01 -4.02E-01 -3.78E-01 -3.73E-01 -3.58E-01 -3.51E-01 -3.07E-01
-2.82E-01
ene: -2.18E-01 4.12E-02 6.18E-02 1.41E-01 1.66E-01 1.94E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3132
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0149E-01 -4.0191E-01 -3.7843E-01 -3.7333E-01 -3.5751E-01 -3.5098E-01
-3.0710E-01 -2.8158E-01 -2.1786E-01 4.1248E-02 6.1793E-02 1.4113E-01
1.6599E-01 1.9425E-01 2.4442E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.46E-03 4.04E-04 2.15E-04 2.82E-04 5.55E-06 7.80E-05 5.90E-04
3.09E-04
res: 2.52E-03 1.59E-03 2.32E-04 5.73E-04 8.38E-04 2.80E-04 4.41E-04
ene: -8.03E-01 -4.07E-01 -3.86E-01 -3.73E-01 -3.56E-01 -3.52E-01 -3.06E-01
-2.51E-01
ene: -2.23E-01 1.92E-02 4.72E-02 1.25E-01 1.49E-01 1.83E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3138
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0342E-01 -4.0673E-01 -3.8571E-01 -3.7334E-01 -3.5576E-01 -3.5173E-01
-3.0555E-01 -2.5119E-01 -2.2324E-01 1.9180E-02 4.7228E-02 1.2512E-01
1.4914E-01 1.8275E-01 2.4219E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.36E-03 3.78E-04 2.96E-04 1.75E-04 7.62E-06 2.02E-04 6.09E-04
5.50E-04
res: 2.44E-03 3.41E-04 8.90E-04 9.12E-04 2.03E-04 5.19E-04 4.74E-04
ene: -8.00E-01 -3.97E-01 -3.74E-01 -3.73E-01 -3.58E-01 -3.50E-01 -3.19E-01
-2.92E-01
ene: -2.13E-01 5.99E-02 8.05E-02 1.30E-01 1.84E-01 1.95E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3144
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9988E-01 -3.9664E-01 -3.7426E-01 -3.7321E-01 -3.5805E-01 -3.4997E-01
-3.1887E-01 -2.9183E-01 -2.1343E-01 5.9927E-02 8.0481E-02 1.3041E-01
1.8375E-01 1.9535E-01 2.3039E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.30E-03 3.76E-04 3.03E-04 1.04E-04 6.48E-06 1.71E-04 6.77E-04
6.24E-04
res: 2.38E-03 1.43E-04 8.68E-04 7.37E-04 1.09E-04 6.39E-04 4.51E-04
ene: -7.99E-01 -3.93E-01 -3.74E-01 -3.71E-01 -3.59E-01 -3.43E-01 -3.22E-01
-3.10E-01
ene: -2.11E-01 6.97E-02 9.38E-02 1.43E-01 1.85E-01 1.95E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3150
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9901E-01 -3.9279E-01 -3.7397E-01 -3.7068E-01 -3.5892E-01 -3.4261E-01
-3.2227E-01 -3.1013E-01 -2.1107E-01 6.9731E-02 9.3812E-02 1.4339E-01
1.8478E-01 1.9450E-01 2.4090E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.64E-03 3.34E-04 2.47E-04 2.20E-04 5.78E-06 5.90E-05 6.14E-04
2.41E-03
res: 3.71E-04 1.62E-03 1.14E-03 1.00E-03 5.26E-04 4.57E-04 4.95E-04
ene: -8.11E-01 -4.15E-01 -4.00E-01 -3.67E-01 -3.55E-01 -3.51E-01 -2.59E-01
-2.46E-01
ene: -2.22E-01 -3.96E-02 1.98E-02 7.11E-02 1.64E-01 1.84E-01 2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3156
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1149E-01 -4.1510E-01 -4.0046E-01 -3.6717E-01 -3.5501E-01 -3.5094E-01
-2.5944E-01 -2.4582E-01 -2.2191E-01 -3.9627E-02 1.9789E-02 7.1098E-02
1.6401E-01 1.8384E-01 2.0653E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.42E-03 3.52E-04 2.61E-04 2.75E-04 7.04E-06 8.50E-05 5.80E-04
5.71E-04
res: 2.43E-03 1.72E-03 4.33E-04 8.12E-04 2.96E-04 6.33E-04 8.94E-04
ene: -8.04E-01 -4.08E-01 -3.86E-01 -3.72E-01 -3.57E-01 -3.51E-01 -2.92E-01
-2.63E-01
ene: -2.26E-01 1.35E-02 4.42E-02 1.21E-01 1.69E-01 1.89E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3162
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0439E-01 -4.0811E-01 -3.8625E-01 -3.7191E-01 -3.5667E-01 -3.5091E-01
-2.9178E-01 -2.6301E-01 -2.2582E-01 1.3509E-02 4.4213E-02 1.2072E-01
1.6905E-01 1.8929E-01 2.3490E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.74E-03 2.84E-04 2.68E-04 9.40E-05 5.81E-06 5.42E-05 2.23E-03
8.38E-04
res: 3.61E-04 1.65E-03 1.06E-03 1.34E-03 1.03E-04 1.47E-03 1.74E-04
ene: -8.19E-01 -4.16E-01 -4.12E-01 -3.59E-01 -3.54E-01 -3.52E-01 -2.69E-01
-2.10E-01
ene: -1.94E-01 -9.06E-02 1.74E-03 3.35E-02 1.45E-01 1.49E-01 2.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3168
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1924E-01 -4.1622E-01 -4.1186E-01 -3.5856E-01 -3.5427E-01 -3.5182E-01
-2.6928E-01 -2.1022E-01 -1.9362E-01 -9.0639E-02 1.7422E-03 3.3476E-02
1.4495E-01 1.4949E-01 2.7464E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4028E+00 at reduced coord. 0.7250 0.4500 0.0083
, Minimum= 1.0099E-07 at reduced coord. 0.0000 0.0000 0.5083
ETOT 3 -77.981951726583 -2.704E-02 2.756E-03 1.727E+02 2.997E-01
1.630E-01
scprqt: <Vxc>= -1.4952288E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.848 0.222
-0.703E-01
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 5.44E-04 1.20E-04 1.10E-04 3.28E-05 5.62E-06 3.06E-05 4.79E-04
1.73E-04
res: 1.18E-04 3.36E-04 2.60E-04 1.01E-04 1.36E-04 9.45E-05 5.15E-05
ene: -7.90E-01 -4.04E-01 -4.02E-01 -3.48E-01 -3.47E-01 -3.45E-01 -2.51E-01
-1.70E-01
ene: -1.60E-01 -8.91E-02 1.42E-02 3.45E-02 1.50E-01 1.54E-01 3.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3174
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8993E-01 -4.0386E-01 -4.0240E-01 -3.4834E-01 -3.4703E-01 -3.4512E-01
-2.5133E-01 -1.6980E-01 -1.6033E-01 -8.9058E-02 1.4226E-02 3.4470E-02
1.4953E-01 1.5441E-01 3.0939E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 5.19E-04 1.41E-04 1.02E-04 7.89E-05 6.08E-06 2.86E-05 4.55E-04
2.07E-04
res: 1.15E-04 3.02E-04 2.60E-04 1.02E-04 1.29E-04 5.55E-05 1.25E-04
ene: -7.82E-01 -4.04E-01 -3.93E-01 -3.56E-01 -3.48E-01 -3.44E-01 -2.29E-01
-2.25E-01
ene: -1.85E-01 -3.83E-02 2.74E-02 6.59E-02 1.67E-01 1.79E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3180
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8247E-01 -4.0365E-01 -3.9310E-01 -3.5615E-01 -3.4757E-01 -3.4420E-01
-2.2915E-01 -2.2500E-01 -1.8473E-01 -3.8251E-02 2.7354E-02 6.5880E-02
1.6713E-01 1.7939E-01 2.3502E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 5.24E-04 1.27E-04 1.11E-04 7.26E-05 6.29E-06 2.87E-05 4.52E-04
1.97E-04
res: 1.42E-04 2.96E-04 2.63E-04 1.01E-04 1.43E-04 5.31E-05 9.61E-05
ene: -7.84E-01 -4.04E-01 -3.95E-01 -3.55E-01 -3.48E-01 -3.44E-01 -2.34E-01
-2.13E-01
ene: -1.81E-01 -4.75E-02 2.43E-02 5.84E-02 1.64E-01 1.73E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3186
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8416E-01 -4.0402E-01 -3.9524E-01 -3.5455E-01 -3.4753E-01 -3.4437E-01
-2.3401E-01 -2.1342E-01 -1.8103E-01 -4.7474E-02 2.4285E-02 5.8376E-02
1.6395E-01 1.7261E-01 2.4842E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 4.74E-04 1.78E-04 9.16E-05 9.66E-05 6.49E-06 2.70E-05 2.18E-04
9.87E-05
res: 3.93E-04 2.39E-04 1.83E-04 7.89E-05 2.11E-04 8.19E-05 1.12E-04
ene: -7.73E-01 -3.97E-01 -3.79E-01 -3.63E-01 -3.48E-01 -3.44E-01 -2.81E-01
-2.16E-01
ene: -2.02E-01 2.00E-02 4.80E-02 1.20E-01 1.71E-01 1.88E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3192
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7275E-01 -3.9660E-01 -3.7887E-01 -3.6332E-01 -3.4824E-01 -3.4416E-01
-2.8052E-01 -2.1564E-01 -2.0157E-01 1.9989E-02 4.8010E-02 1.2046E-01
1.7091E-01 1.8804E-01 2.3672E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 4.81E-04 1.63E-04 1.01E-04 9.51E-05 6.86E-06 2.83E-05 2.22E-04
1.29E-04
res: 3.99E-04 2.47E-04 2.06E-04 9.18E-05 1.48E-04 9.89E-05 1.02E-04
ene: -7.75E-01 -3.99E-01 -3.81E-01 -3.62E-01 -3.48E-01 -3.44E-01 -2.69E-01
-2.14E-01
ene: -2.07E-01 9.54E-03 4.38E-02 1.09E-01 1.84E-01 1.86E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3198
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7453E-01 -3.9885E-01 -3.8136E-01 -3.6198E-01 -3.4836E-01 -3.4388E-01
-2.6850E-01 -2.1397E-01 -2.0662E-01 9.5414E-03 4.3821E-02 1.0896E-01
1.8372E-01 1.8585E-01 2.2560E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 4.81E-04 1.42E-04 1.15E-04 9.45E-05 7.50E-06 2.91E-05 2.07E-04
1.77E-04
res: 4.02E-04 2.43E-04 2.22E-04 1.01E-04 8.11E-05 1.70E-04 8.99E-05
ene: -7.76E-01 -4.00E-01 -3.82E-01 -3.61E-01 -3.49E-01 -3.44E-01 -2.59E-01
-2.18E-01
ene: -2.09E-01 5.62E-03 4.18E-02 1.03E-01 1.84E-01 1.96E-01 2.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3204
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7553E-01 -3.9992E-01 -3.8239E-01 -3.6097E-01 -3.4868E-01 -3.4377E-01
-2.5876E-01 -2.1806E-01 -2.0943E-01 5.6214E-03 4.1767E-02 1.0339E-01
1.8437E-01 1.9650E-01 2.1929E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 4.58E-04 1.98E-04 8.50E-05 1.01E-04 6.60E-06 2.02E-05 1.81E-04
8.95E-05
res: 3.89E-04 1.73E-04 1.22E-04 2.75E-04 1.30E-04 4.34E-05 7.70E-05
ene: -7.68E-01 -3.87E-01 -3.71E-01 -3.66E-01 -3.49E-01 -3.47E-01 -3.07E-01
-2.30E-01
ene: -1.89E-01 6.03E-02 6.35E-02 1.24E-01 1.83E-01 1.96E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3210
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6826E-01 -3.8731E-01 -3.7100E-01 -3.6596E-01 -3.4853E-01 -3.4659E-01
-3.0668E-01 -2.3032E-01 -1.8870E-01 6.0295E-02 6.3531E-02 1.2398E-01
1.8331E-01 1.9623E-01 2.1542E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 4.52E-04 1.90E-04 9.35E-05 1.01E-04 7.25E-06 2.39E-05 1.85E-04
1.08E-04
res: 3.84E-04 1.71E-04 1.27E-04 2.57E-04 7.96E-05 1.07E-04 5.80E-05
ene: -7.68E-01 -3.88E-01 -3.70E-01 -3.66E-01 -3.49E-01 -3.46E-01 -3.05E-01
-2.35E-01
ene: -1.89E-01 6.11E-02 6.48E-02 1.29E-01 1.86E-01 1.87E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3216
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6829E-01 -3.8766E-01 -3.7009E-01 -3.6566E-01 -3.4888E-01 -3.4600E-01
-3.0500E-01 -2.3534E-01 -1.8881E-01 6.1055E-02 6.4793E-02 1.2941E-01
1.8563E-01 1.8695E-01 2.3151E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 4.38E-04 1.71E-04 1.10E-04 1.02E-04 8.50E-06 3.31E-05 1.93E-04
1.55E-04
res: 3.74E-04 1.58E-04 1.45E-04 2.13E-04 8.49E-05 1.26E-04 1.91E-04
ene: -7.68E-01 -3.88E-01 -3.68E-01 -3.65E-01 -3.50E-01 -3.45E-01 -3.00E-01
-2.48E-01
ene: -1.89E-01 6.24E-02 6.69E-02 1.44E-01 1.78E-01 1.94E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3222
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6836E-01 -3.8830E-01 -3.6832E-01 -3.6494E-01 -3.4969E-01 -3.4456E-01
-2.9978E-01 -2.4779E-01 -1.8905E-01 6.2383E-02 6.6898E-02 1.4380E-01
1.7805E-01 1.9378E-01 2.5464E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 4.31E-04 1.61E-04 1.19E-04 1.02E-04 9.36E-06 4.04E-05 2.00E-04
1.96E-04
res: 3.63E-04 1.43E-04 1.65E-04 1.64E-04 1.49E-04 9.41E-05 1.07E-04
ene: -7.68E-01 -3.89E-01 -3.67E-01 -3.64E-01 -3.50E-01 -3.43E-01 -2.92E-01
-2.61E-01
ene: -1.89E-01 6.33E-02 6.79E-02 1.56E-01 1.79E-01 2.03E-01 2.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3228
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6842E-01 -3.8872E-01 -3.6713E-01 -3.6430E-01 -3.5041E-01 -3.4331E-01
-2.9245E-01 -2.6067E-01 -1.8925E-01 6.3264E-02 6.7930E-02 1.5559E-01
1.7894E-01 2.0252E-01 2.5990E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 4.59E-04 1.78E-04 9.63E-05 9.87E-05 7.09E-06 2.67E-05 2.06E-04
1.16E-04
res: 3.83E-04 2.13E-04 1.43E-04 1.12E-04 1.96E-04 1.00E-04 2.11E-04
ene: -7.71E-01 -3.93E-01 -3.74E-01 -3.64E-01 -3.49E-01 -3.45E-01 -2.91E-01
-2.28E-01
ene: -1.95E-01 3.92E-02 5.46E-02 1.36E-01 1.65E-01 1.91E-01 2.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3234
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7054E-01 -3.9305E-01 -3.7447E-01 -3.6441E-01 -3.4869E-01 -3.4458E-01
-2.9136E-01 -2.2753E-01 -1.9528E-01 3.9171E-02 5.4601E-02 1.3597E-01
1.6471E-01 1.9135E-01 2.5174E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 4.18E-04 1.72E-04 1.11E-04 1.09E-04 1.02E-05 6.24E-05 1.94E-04
1.96E-04
res: 3.58E-04 1.26E-04 2.80E-04 2.18E-04 1.21E-04 7.74E-05 1.40E-04
ene: -7.67E-01 -3.83E-01 -3.65E-01 -3.63E-01 -3.51E-01 -3.41E-01 -3.05E-01
-2.71E-01
ene: -1.84E-01 7.33E-02 9.36E-02 1.48E-01 1.94E-01 2.06E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3240
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6664E-01 -3.8316E-01 -3.6497E-01 -3.6293E-01 -3.5090E-01 -3.4138E-01
-3.0499E-01 -2.7146E-01 -1.8415E-01 7.3318E-02 9.3620E-02 1.4786E-01
1.9390E-01 2.0628E-01 2.4276E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 4.10E-04 1.73E-04 1.05E-04 8.41E-05 1.14E-05 7.68E-05 2.21E-04
2.23E-04
res: 3.35E-04 1.09E-04 3.36E-04 1.99E-04 8.37E-05 1.26E-04 5.46E-05
ene: -7.66E-01 -3.79E-01 -3.65E-01 -3.62E-01 -3.52E-01 -3.34E-01 -3.05E-01
-2.92E-01
ene: -1.81E-01 8.11E-02 1.09E-01 1.62E-01 1.93E-01 2.10E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3246
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6569E-01 -3.7940E-01 -3.6480E-01 -3.6155E-01 -3.5174E-01 -3.3379E-01
-3.0535E-01 -2.9242E-01 -1.8147E-01 8.1071E-02 1.0932E-01 1.6206E-01
1.9273E-01 2.0997E-01 2.5119E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 5.05E-04 1.42E-04 1.06E-04 8.73E-05 6.60E-06 2.86E-05 2.32E-04
4.15E-04
res: 1.36E-04 2.76E-04 2.48E-04 1.01E-04 1.05E-04 5.92E-05 1.61E-04
ene: -7.79E-01 -4.03E-01 -3.89E-01 -3.59E-01 -3.48E-01 -3.44E-01 -2.41E-01
-2.20E-01
ene: -1.97E-01 -1.99E-02 3.33E-02 8.10E-02 1.74E-01 1.93E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3252
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7940E-01 -4.0254E-01 -3.8875E-01 -3.5855E-01 -3.4794E-01 -3.4395E-01
-2.4132E-01 -2.2040E-01 -1.9749E-01 -1.9873E-02 3.3276E-02 8.0992E-02
1.7385E-01 1.9260E-01 2.1829E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 4.45E-04 1.52E-04 1.21E-04 9.92E-05 8.32E-06 3.17E-05 1.99E-04
1.92E-04
res: 3.86E-04 1.98E-04 1.83E-04 1.05E-04 2.25E-04 7.99E-05 1.16E-04
ene: -7.72E-01 -3.95E-01 -3.75E-01 -3.63E-01 -3.50E-01 -3.44E-01 -2.76E-01
-2.41E-01
ene: -1.98E-01 3.54E-02 5.26E-02 1.32E-01 1.84E-01 1.97E-01 2.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3258
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.7161E-01 -3.9518E-01 -3.7466E-01 -3.6296E-01 -3.4959E-01 -3.4372E-01
-2.7603E-01 -2.4117E-01 -1.9832E-01 3.5390E-02 5.2565E-02 1.3159E-01
1.8357E-01 1.9720E-01 2.4514E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 5.37E-04 1.19E-04 1.13E-04 5.17E-05 5.96E-06 2.91E-05 4.73E-04
1.85E-04
res: 1.36E-04 3.14E-04 2.64E-04 1.01E-04 1.71E-04 4.30E-05 6.44E-05
ene: -7.88E-01 -4.04E-01 -4.00E-01 -3.51E-01 -3.47E-01 -3.45E-01 -2.45E-01
-1.88E-01
ene: -1.68E-01 -7.19E-02 1.77E-02 4.26E-02 1.57E-01 1.58E-01 2.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3264
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8789E-01 -4.0412E-01 -3.9994E-01 -3.5076E-01 -3.4720E-01 -3.4483E-01
-2.4505E-01 -1.8788E-01 -1.6766E-01 -7.1935E-02 1.7709E-02 4.2577E-02
1.5709E-01 1.5780E-01 2.8244E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3983E+00 at reduced coord. 0.7250 0.4500 0.0083
, Minimum= 6.9048E-08 at reduced coord. 0.3250 0.6500 0.5333
ETOT 4 -77.990387652406 -8.436E-03 5.438E-04 2.767E+01 1.369E-01
2.608E-02
scprqt: <Vxc>= -1.5278165E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.761 0.289
-0.405E-01 -0.921E-02
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.68E-05 1.08E-05 9.94E-06 1.13E-06 1.40E-07 2.05E-06 5.51E-05
2.06E-05
res: 1.12E-05 4.09E-05 4.88E-05 9.28E-06 7.32E-06 2.83E-05 5.03E-06
ene: -8.06E-01 -4.14E-01 -4.12E-01 -3.56E-01 -3.55E-01 -3.53E-01 -2.64E-01
-1.83E-01
ene: -1.75E-01 -9.75E-02 7.79E-03 3.19E-02 1.46E-01 1.50E-01 3.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3270
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0552E-01 -4.1361E-01 -4.1213E-01 -3.5633E-01 -3.5496E-01 -3.5276E-01
-2.6368E-01 -1.8335E-01 -1.7482E-01 -9.7501E-02 7.7926E-03 3.1871E-02
1.4636E-01 1.4966E-01 3.0278E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 4.34E-05 1.31E-05 9.08E-06 4.62E-06 1.44E-07 2.15E-06 4.95E-05
2.64E-05
res: 1.13E-05 4.46E-05 4.42E-05 1.47E-05 1.63E-05 1.09E-05 1.47E-05
ene: -7.98E-01 -4.13E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.52E-01 -2.42E-01
-2.37E-01
ene: -1.99E-01 -4.69E-02 2.10E-02 6.29E-02 1.63E-01 1.76E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3276
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9828E-01 -4.1345E-01 -4.0278E-01 -3.6436E-01 -3.5549E-01 -3.5189E-01
-2.4208E-01 -2.3659E-01 -1.9878E-01 -4.6949E-02 2.1029E-02 6.2856E-02
1.6323E-01 1.7593E-01 2.2770E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 4.42E-05 1.16E-05 1.00E-05 4.13E-06 1.51E-07 2.14E-06 5.08E-05
2.37E-05
res: 1.48E-05 4.33E-05 4.57E-05 1.40E-05 1.88E-05 1.16E-05 1.13E-05
ene: -8.00E-01 -4.14E-01 -4.05E-01 -3.63E-01 -3.55E-01 -3.52E-01 -2.47E-01
-2.25E-01
ene: -1.95E-01 -5.63E-02 1.79E-02 5.54E-02 1.60E-01 1.69E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3282
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9992E-01 -4.1380E-01 -4.0493E-01 -3.6272E-01 -3.5545E-01 -3.5204E-01
-2.4672E-01 -2.2539E-01 -1.9508E-01 -5.6302E-02 1.7913E-02 5.5403E-02
1.5986E-01 1.6915E-01 2.4134E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.72E-05 1.75E-05 7.92E-06 5.85E-06 1.50E-07 2.28E-06 2.61E-05
8.39E-06
res: 3.80E-05 3.82E-05 2.62E-05 1.22E-05 2.95E-05 2.83E-06 1.74E-05
ene: -7.89E-01 -4.07E-01 -3.88E-01 -3.72E-01 -3.56E-01 -3.52E-01 -2.91E-01
-2.29E-01
ene: -2.15E-01 1.19E-02 4.25E-02 1.17E-01 1.63E-01 1.85E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3288
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8886E-01 -4.0662E-01 -3.8839E-01 -3.7167E-01 -3.5616E-01 -3.5202E-01
-2.9083E-01 -2.2937E-01 -2.1545E-01 1.1879E-02 4.2509E-02 1.1731E-01
1.6312E-01 1.8503E-01 2.3263E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.82E-05 1.57E-05 8.83E-06 5.76E-06 1.72E-07 2.29E-06 2.61E-05
1.22E-05
res: 4.05E-05 4.12E-05 3.14E-05 1.53E-05 2.34E-05 7.94E-06 2.01E-05
ene: -7.91E-01 -4.09E-01 -3.91E-01 -3.70E-01 -3.56E-01 -3.52E-01 -2.79E-01
-2.28E-01
ene: -2.20E-01 1.22E-03 3.81E-02 1.06E-01 1.76E-01 1.83E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3294
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9059E-01 -4.0877E-01 -3.9094E-01 -3.7031E-01 -3.5628E-01 -3.5169E-01
-2.7917E-01 -2.2755E-01 -2.2026E-01 1.2164E-03 3.8058E-02 1.0575E-01
1.7646E-01 1.8260E-01 2.2121E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.86E-05 1.32E-05 1.02E-05 5.76E-06 1.99E-07 2.33E-06 2.28E-05
1.98E-05
res: 4.21E-05 4.26E-05 3.42E-05 1.82E-05 6.51E-06 2.13E-05 1.78E-05
ene: -7.92E-01 -4.10E-01 -3.92E-01 -3.69E-01 -3.57E-01 -3.52E-01 -2.70E-01
-2.31E-01
ene: -2.23E-01 -2.90E-03 3.59E-02 1.00E-01 1.81E-01 1.89E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3300
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9156E-01 -4.0978E-01 -3.9202E-01 -3.6930E-01 -3.5660E-01 -3.5155E-01
-2.6972E-01 -2.3134E-01 -2.2293E-01 -2.9030E-03 3.5879E-02 1.0004E-01
1.8115E-01 1.8916E-01 2.1495E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.54E-05 2.04E-05 7.17E-06 6.79E-06 1.53E-07 2.25E-06 2.28E-05
7.18E-06
res: 3.58E-05 1.13E-05 2.45E-05 3.92E-05 1.64E-05 3.31E-06 1.94E-05
ene: -7.85E-01 -3.98E-01 -3.80E-01 -3.74E-01 -3.56E-01 -3.55E-01 -3.16E-01
-2.44E-01
ene: -2.03E-01 5.40E-02 5.78E-02 1.16E-01 1.79E-01 1.94E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3306
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8452E-01 -3.9767E-01 -3.8038E-01 -3.7435E-01 -3.5645E-01 -3.5472E-01
-3.1597E-01 -2.4402E-01 -2.0328E-01 5.3970E-02 5.7761E-02 1.1593E-01
1.7907E-01 1.9370E-01 2.1166E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.47E-05 1.89E-05 8.03E-06 6.70E-06 1.89E-07 2.68E-06 2.33E-05
9.59E-06
res: 3.52E-05 1.08E-05 3.01E-05 3.61E-05 1.47E-05 1.26E-05 1.08E-05
ene: -7.85E-01 -3.98E-01 -3.80E-01 -3.74E-01 -3.57E-01 -3.54E-01 -3.14E-01
-2.49E-01
ene: -2.03E-01 5.47E-02 5.86E-02 1.22E-01 1.81E-01 1.84E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3312
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8455E-01 -3.9792E-01 -3.7951E-01 -3.7405E-01 -3.5680E-01 -3.5414E-01
-3.1442E-01 -2.4880E-01 -2.0337E-01 5.4720E-02 5.8627E-02 1.2164E-01
1.8115E-01 1.8403E-01 2.2835E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.32E-05 1.61E-05 9.22E-06 6.48E-06 2.62E-07 3.65E-06 2.39E-05
1.70E-05
res: 3.38E-05 1.23E-05 3.89E-05 3.07E-05 2.18E-05 8.70E-06 1.57E-05
ene: -7.85E-01 -3.98E-01 -3.78E-01 -3.73E-01 -3.58E-01 -3.53E-01 -3.10E-01
-2.61E-01
ene: -2.04E-01 5.58E-02 6.03E-02 1.37E-01 1.74E-01 1.90E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3318
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8462E-01 -3.9837E-01 -3.7778E-01 -3.7334E-01 -3.5761E-01 -3.5272E-01
-3.0956E-01 -2.6072E-01 -2.0358E-01 5.5818E-02 6.0278E-02 1.3659E-01
1.7372E-01 1.9024E-01 2.5105E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 3.22E-05 1.51E-05 9.94E-06 6.31E-06 2.87E-07 4.38E-06 2.42E-05
2.47E-05
res: 3.23E-05 1.48E-05 4.40E-05 2.83E-05 2.97E-05 3.36E-06 3.46E-05
ene: -7.85E-01 -3.99E-01 -3.77E-01 -3.73E-01 -3.58E-01 -3.51E-01 -3.03E-01
-2.73E-01
ene: -2.04E-01 5.64E-02 6.13E-02 1.49E-01 1.73E-01 1.99E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3324
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8467E-01 -3.9867E-01 -3.7658E-01 -3.7271E-01 -3.5832E-01 -3.5148E-01
-3.0261E-01 -2.7312E-01 -2.0374E-01 5.6373E-02 6.1267E-02 1.4947E-01
1.7319E-01 1.9927E-01 2.5481E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.54E-05 1.74E-05 8.26E-06 6.11E-06 1.84E-07 2.49E-06 2.48E-05
1.04E-05
res: 3.57E-05 3.46E-05 2.06E-05 1.62E-05 3.44E-05 4.69E-06 1.24E-05
ene: -7.87E-01 -4.03E-01 -3.84E-01 -3.73E-01 -3.57E-01 -3.53E-01 -3.01E-01
-2.41E-01
ene: -2.09E-01 3.10E-02 4.95E-02 1.32E-01 1.58E-01 1.88E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3330
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8673E-01 -4.0313E-01 -3.8396E-01 -3.7278E-01 -3.5661E-01 -3.5254E-01
-3.0135E-01 -2.4101E-01 -2.0948E-01 3.1049E-02 4.9479E-02 1.3173E-01
1.5763E-01 1.8816E-01 2.4799E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.05E-05 1.56E-05 6.48E-06 7.91E-06 3.32E-07 6.93E-06 2.52E-05
2.42E-05
res: 3.01E-05 4.87E-06 3.84E-05 3.29E-05 8.76E-06 1.60E-05 1.91E-05
ene: -7.83E-01 -3.93E-01 -3.73E-01 -3.72E-01 -3.59E-01 -3.50E-01 -3.15E-01
-2.84E-01
ene: -1.99E-01 6.87E-02 8.46E-02 1.40E-01 1.90E-01 2.02E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3336
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8295E-01 -3.9318E-01 -3.7340E-01 -3.7210E-01 -3.5880E-01 -3.4999E-01
-3.1482E-01 -2.8371E-01 -1.9893E-01 6.8707E-02 8.4559E-02 1.4020E-01
1.9008E-01 2.0247E-01 2.3872E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.88E-05 1.54E-05 6.11E-06 5.00E-06 3.74E-07 6.01E-06 2.98E-05
2.93E-05
res: 2.53E-05 2.10E-06 3.86E-05 3.38E-05 3.60E-06 1.67E-05 1.76E-05
ene: -7.82E-01 -3.89E-01 -3.73E-01 -3.70E-01 -3.60E-01 -3.42E-01 -3.16E-01
-3.04E-01
ene: -1.96E-01 7.67E-02 9.94E-02 1.54E-01 1.89E-01 2.05E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3342
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8203E-01 -3.8941E-01 -3.7326E-01 -3.7034E-01 -3.5963E-01 -3.4248E-01
-3.1617E-01 -3.0373E-01 -1.9639E-01 7.6651E-02 9.9444E-02 1.5421E-01
1.8912E-01 2.0513E-01 2.4800E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 4.16E-05 1.33E-05 9.47E-06 5.27E-06 1.61E-07 2.19E-06 2.53E-05
4.64E-05
res: 1.41E-05 4.33E-05 4.06E-05 1.60E-05 1.17E-05 1.12E-05 1.94E-05
ene: -7.95E-01 -4.12E-01 -3.98E-01 -3.67E-01 -3.56E-01 -3.52E-01 -2.53E-01
-2.33E-01
ene: -2.11E-01 -2.85E-02 2.71E-02 7.78E-02 1.70E-01 1.89E-01 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3348
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9531E-01 -4.1237E-01 -3.9840E-01 -3.6682E-01 -3.5586E-01 -3.5167E-01
-2.5268E-01 -2.3345E-01 -2.1126E-01 -2.8463E-02 2.7090E-02 7.7839E-02
1.7028E-01 1.8886E-01 2.1083E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.44E-05 1.40E-05 1.06E-05 6.02E-06 2.39E-07 2.83E-06 2.20E-05
2.41E-05
res: 3.68E-05 4.11E-05 2.66E-05 2.05E-05 2.58E-05 2.45E-06 1.93E-05
ene: -7.88E-01 -4.05E-01 -3.84E-01 -3.71E-01 -3.58E-01 -3.52E-01 -2.87E-01
-2.54E-01
ene: -2.12E-01 2.69E-02 4.72E-02 1.28E-01 1.76E-01 1.94E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3354
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8775E-01 -4.0507E-01 -3.8424E-01 -3.7133E-01 -3.5750E-01 -3.5162E-01
-2.8659E-01 -2.5397E-01 -2.1233E-01 2.6854E-02 4.7169E-02 1.2798E-01
1.7558E-01 1.9423E-01 2.4086E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.59E-05 1.07E-05 1.03E-05 2.48E-06 1.44E-07 2.10E-06 5.36E-05
2.22E-05
res: 1.38E-05 4.20E-05 4.80E-05 1.12E-05 8.61E-06 2.59E-05 7.04E-06
ene: -8.04E-01 -4.14E-01 -4.10E-01 -3.59E-01 -3.55E-01 -3.52E-01 -2.58E-01
-2.01E-01
ene: -1.82E-01 -8.08E-02 1.13E-02 3.98E-02 1.53E-01 1.54E-01 2.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3360
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0354E-01 -4.1388E-01 -4.0967E-01 -3.5883E-01 -3.5513E-01 -3.5248E-01
-2.5750E-01 -2.0063E-01 -1.8198E-01 -8.0757E-02 1.1284E-02 3.9827E-02
1.5299E-01 1.5409E-01 2.7571E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3980E+00 at reduced coord. 0.7250 0.4500 0.0083
, Minimum= 4.1984E-08 at reduced coord. 0.3250 0.6500 0.5333
ETOT 5 -77.993338028528 -2.950E-03 5.513E-05 5.403E+00 3.149E-02
5.405E-03
scprqt: <Vxc>= -1.5084883E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 3.72905E+00 3.28936E+00 2.75443E+00 2.75443E+00 1.92826E+00
6-10 : 1.84033E+00 1.77037E+00 1.77037E+00 1.42852E+00 1.40002E+00
11-15: 1.39216E+00 1.39216E+00 1.23166E+00 1.23166E+00 1.20902E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.998 0.191
-0.715E-01 -0.112 -0.494E-02
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.35E-06 3.28E-07 2.96E-07 4.22E-07 1.13E-07 1.12E-06 7.21E-06
1.43E-06
res: 3.82E-07 1.01E-05 1.38E-05 5.93E-06 4.81E-06 5.58E-06 7.93E-07
ene: -8.08E-01 -4.16E-01 -4.14E-01 -3.58E-01 -3.56E-01 -3.54E-01 -2.65E-01
-1.86E-01
ene: -1.77E-01 -9.78E-02 9.33E-03 3.42E-02 1.48E-01 1.51E-01 3.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3366
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0825E-01 -4.1565E-01 -4.1417E-01 -3.5779E-01 -3.5642E-01 -3.5404E-01
-2.6523E-01 -1.8568E-01 -1.7736E-01 -9.7801E-02 9.3279E-03 3.4241E-02
1.4841E-01 1.5135E-01 3.0189E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.07E-06 5.45E-07 2.81E-07 7.48E-07 1.24E-07 1.09E-06 6.32E-06
1.56E-06
res: 3.58E-07 1.12E-05 1.29E-05 6.25E-06 5.69E-06 4.90E-06 1.69E-06
ene: -8.01E-01 -4.15E-01 -4.05E-01 -3.66E-01 -3.57E-01 -3.53E-01 -2.44E-01
-2.39E-01
ene: -2.01E-01 -4.71E-02 2.23E-02 6.52E-02 1.65E-01 1.78E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3372
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0104E-01 -4.1548E-01 -4.0481E-01 -3.6583E-01 -3.5695E-01 -3.5319E-01
-2.4367E-01 -2.3873E-01 -2.0128E-01 -4.7130E-02 2.2329E-02 6.5156E-02
1.6509E-01 1.7786E-01 2.2701E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.15E-06 4.65E-07 3.05E-07 6.93E-07 1.32E-07 1.10E-06 6.30E-06
1.95E-06
res: 5.22E-07 1.11E-05 1.31E-05 6.21E-06 5.63E-06 4.90E-06 1.13E-06
ene: -8.03E-01 -4.16E-01 -4.07E-01 -3.64E-01 -3.57E-01 -3.53E-01 -2.48E-01
-2.27E-01
ene: -1.98E-01 -5.65E-02 1.93E-02 5.77E-02 1.62E-01 1.71E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3378
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0267E-01 -4.1583E-01 -4.0697E-01 -3.6419E-01 -3.5691E-01 -3.5334E-01
-2.4836E-01 -2.2748E-01 -1.9757E-01 -5.6541E-02 1.9261E-02 5.7714E-02
1.6168E-01 1.7112E-01 2.4060E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.50E-06 8.64E-07 2.56E-07 8.61E-07 1.36E-07 8.40E-07 2.70E-06
3.78E-07
res: 4.05E-06 1.15E-05 1.03E-05 6.30E-06 5.33E-06 7.46E-06 6.34E-06
ene: -7.92E-01 -4.09E-01 -3.90E-01 -3.73E-01 -3.58E-01 -3.53E-01 -2.93E-01
-2.32E-01
ene: -2.17E-01 1.19E-02 4.35E-02 1.19E-01 1.63E-01 1.87E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3384
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9166E-01 -4.0865E-01 -3.9039E-01 -3.7315E-01 -3.5761E-01 -3.5343E-01
-2.9261E-01 -2.3184E-01 -2.1744E-01 1.1928E-02 4.3530E-02 1.1947E-01
1.6304E-01 1.8707E-01 2.3439E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.62E-06 7.60E-07 2.89E-07 8.30E-07 1.47E-07 9.40E-07 2.53E-06
5.44E-07
res: 4.37E-06 1.18E-05 1.10E-05 6.37E-06 4.50E-06 7.17E-06 5.60E-06
ene: -7.93E-01 -4.11E-01 -3.93E-01 -3.72E-01 -3.58E-01 -3.53E-01 -2.81E-01
-2.30E-01
ene: -2.22E-01 1.26E-03 3.91E-02 1.08E-01 1.76E-01 1.85E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3390
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9339E-01 -4.1079E-01 -3.9294E-01 -3.7179E-01 -3.5773E-01 -3.5306E-01
-2.8102E-01 -2.2998E-01 -2.2220E-01 1.2563E-03 3.9130E-02 1.0799E-01
1.7630E-01 1.8453E-01 2.2287E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.71E-06 6.43E-07 3.35E-07 7.90E-07 1.71E-07 9.91E-07 2.36E-06
7.83E-07
res: 4.54E-06 1.22E-05 1.13E-05 6.53E-06 5.76E-06 3.00E-06 5.21E-06
ene: -7.94E-01 -4.12E-01 -3.94E-01 -3.71E-01 -3.58E-01 -3.53E-01 -2.72E-01
-2.34E-01
ene: -2.25E-01 -2.86E-03 3.70E-02 1.02E-01 1.83E-01 1.89E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3396
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9435E-01 -4.1180E-01 -3.9403E-01 -3.7078E-01 -3.5805E-01 -3.5291E-01
-2.7162E-01 -2.3372E-01 -2.2484E-01 -2.8603E-03 3.6973E-02 1.0227E-01
1.8325E-01 1.8871E-01 2.1656E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.53E-06 1.04E-06 2.38E-07 9.30E-07 1.42E-07 3.92E-07 3.08E-06
3.55E-07
res: 3.14E-06 8.83E-06 7.22E-06 9.58E-06 8.71E-06 3.89E-06 3.03E-06
ene: -7.87E-01 -4.00E-01 -3.82E-01 -3.76E-01 -3.58E-01 -3.56E-01 -3.17E-01
-2.46E-01
ene: -2.05E-01 5.44E-02 5.81E-02 1.16E-01 1.81E-01 1.96E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3402
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8734E-01 -3.9973E-01 -3.8236E-01 -3.7583E-01 -3.5791E-01 -3.5632E-01
-3.1750E-01 -2.4649E-01 -2.0543E-01 5.4398E-02 5.8081E-02 1.1618E-01
1.8135E-01 1.9593E-01 2.1381E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.49E-06 9.52E-07 2.85E-07 9.06E-07 1.59E-07 4.45E-07 3.07E-06
5.04E-07
res: 3.14E-06 9.17E-06 5.63E-06 9.26E-06 6.82E-06 2.40E-06 4.07E-06
ene: -7.87E-01 -4.00E-01 -3.81E-01 -3.76E-01 -3.58E-01 -3.56E-01 -3.16E-01
-2.51E-01
ene: -2.06E-01 5.55E-02 5.86E-02 1.22E-01 1.84E-01 1.85E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3408
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8737E-01 -3.9996E-01 -3.8150E-01 -3.7554E-01 -3.5825E-01 -3.5573E-01
-3.1597E-01 -2.5123E-01 -2.0552E-01 5.5547E-02 5.8577E-02 1.2188E-01
1.8421E-01 1.8526E-01 2.3064E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.42E-06 7.78E-07 3.35E-07 8.62E-07 2.13E-07 5.82E-07 2.99E-06
9.21E-07
res: 3.23E-06 9.31E-06 3.08E-06 8.77E-06 4.47E-06 8.03E-06 2.07E-05
ene: -7.87E-01 -4.00E-01 -3.80E-01 -3.75E-01 -3.59E-01 -3.54E-01 -3.11E-01
-2.63E-01
ene: -2.06E-01 5.73E-02 5.96E-02 1.37E-01 1.76E-01 1.92E-01 2.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3414
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8744E-01 -4.0040E-01 -3.7977E-01 -3.7483E-01 -3.5906E-01 -3.5428E-01
-3.1120E-01 -2.6304E-01 -2.0572E-01 5.7312E-02 5.9648E-02 1.3688E-01
1.7571E-01 1.9217E-01 2.5319E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.37E-06 6.99E-07 3.71E-07 8.34E-07 3.08E-07 7.21E-07 2.82E-06
1.56E-06
res: 3.39E-06 9.44E-06 2.10E-06 9.26E-06 4.18E-06 7.77E-06 5.32E-05
ene: -7.87E-01 -4.01E-01 -3.79E-01 -3.74E-01 -3.60E-01 -3.53E-01 -3.04E-01
-2.75E-01
ene: -2.06E-01 5.81E-02 6.05E-02 1.50E-01 1.74E-01 2.01E-01 2.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3420
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8750E-01 -4.0069E-01 -3.7857E-01 -3.7421E-01 -3.5976E-01 -3.5301E-01
-3.0434E-01 -2.7536E-01 -2.0587E-01 5.8128E-02 6.0460E-02 1.5022E-01
1.7443E-01 2.0120E-01 2.5710E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.44E-06 8.78E-07 2.85E-07 8.76E-07 1.54E-07 7.05E-07 2.87E-06
5.22E-07
res: 3.68E-06 1.16E-05 9.01E-06 7.30E-06 6.34E-06 8.29E-06 1.25E-05
ene: -7.90E-01 -4.05E-01 -3.86E-01 -3.74E-01 -3.58E-01 -3.54E-01 -3.03E-01
-2.43E-01
ene: -2.12E-01 3.12E-02 5.04E-02 1.33E-01 1.58E-01 1.90E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3426
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8954E-01 -4.0517E-01 -3.8596E-01 -3.7426E-01 -3.5806E-01 -3.5401E-01
-3.0306E-01 -2.4344E-01 -2.1154E-01 3.1161E-02 5.0366E-02 1.3316E-01
1.5833E-01 1.9020E-01 2.4989E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.32E-06 6.34E-07 7.86E-07 3.02E-07 3.08E-07 5.41E-07 3.07E-06
1.66E-06
res: 2.75E-06 7.56E-06 6.87E-06 9.50E-06 7.70E-06 3.19E-06 9.03E-06
ene: -7.86E-01 -3.95E-01 -3.75E-01 -3.74E-01 -3.60E-01 -3.52E-01 -3.16E-01
-2.86E-01
ene: -2.01E-01 7.01E-02 8.37E-02 1.41E-01 1.92E-01 2.05E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3432
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8578E-01 -3.9521E-01 -3.7490E-01 -3.7404E-01 -3.6024E-01 -3.5168E-01
-3.1646E-01 -2.8590E-01 -2.0113E-01 7.0091E-02 8.3727E-02 1.4053E-01
1.9195E-01 2.0451E-01 2.4075E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.15E-06 5.30E-07 7.35E-07 1.77E-07 3.92E-07 3.03E-07 2.83E-06
2.91E-06
res: 2.49E-06 7.45E-06 6.55E-06 9.33E-06 6.90E-06 4.46E-06 2.70E-06
ene: -7.85E-01 -3.91E-01 -3.75E-01 -3.72E-01 -3.61E-01 -3.44E-01 -3.18E-01
-3.06E-01
ene: -1.99E-01 7.79E-02 9.84E-02 1.55E-01 1.91E-01 2.07E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3438
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8487E-01 -3.9143E-01 -3.7476E-01 -3.7220E-01 -3.6106E-01 -3.4424E-01
-3.1805E-01 -3.0564E-01 -1.9862E-01 7.7906E-02 9.8427E-02 1.5463E-01
1.9072E-01 2.0690E-01 2.5041E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.92E-06 6.05E-07 2.98E-07 7.90E-07 1.40E-07 1.06E-06 2.44E-06
5.17E-06
res: 5.38E-07 1.16E-05 1.23E-05 6.35E-06 5.69E-06 4.92E-06 2.86E-06
ene: -7.98E-01 -4.14E-01 -4.00E-01 -3.68E-01 -3.57E-01 -3.53E-01 -2.55E-01
-2.35E-01
ene: -2.14E-01 -2.85E-02 2.83E-02 8.01E-02 1.72E-01 1.91E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3444
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9808E-01 -4.1439E-01 -4.0042E-01 -3.6829E-01 -3.5732E-01 -3.5299E-01
-2.5462E-01 -2.3528E-01 -2.1372E-01 -2.8549E-02 2.8304E-02 8.0109E-02
1.7223E-01 1.9053E-01 2.1040E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.46E-06 6.66E-07 3.63E-07 7.55E-07 2.09E-07 8.77E-07 2.48E-06
1.06E-06
res: 3.76E-06 1.30E-05 9.54E-06 6.95E-06 3.91E-06 7.14E-06 5.19E-06
ene: -7.91E-01 -4.07E-01 -3.86E-01 -3.73E-01 -3.59E-01 -3.53E-01 -2.88E-01
-2.56E-01
ene: -2.14E-01 2.71E-02 4.81E-02 1.30E-01 1.75E-01 1.96E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3450
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9056E-01 -4.0709E-01 -3.8624E-01 -3.7282E-01 -3.5895E-01 -3.5304E-01
-2.8842E-01 -2.5628E-01 -2.1436E-01 2.7078E-02 4.8054E-02 1.3012E-01
1.7521E-01 1.9629E-01 2.4255E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.29E-06 3.68E-07 3.05E-07 5.42E-07 1.23E-07 1.12E-06 6.85E-06
1.89E-06
res: 4.65E-07 1.04E-05 1.36E-05 6.04E-06 5.56E-06 4.87E-06 8.30E-07
ene: -8.06E-01 -4.16E-01 -4.12E-01 -3.60E-01 -3.57E-01 -3.54E-01 -2.59E-01
-2.03E-01
ene: -1.85E-01 -8.11E-02 1.27E-02 4.22E-02 1.55E-01 1.56E-01 2.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3456
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0628E-01 -4.1592E-01 -4.1171E-01 -3.6029E-01 -3.5659E-01 -3.5376E-01
-2.5908E-01 -2.0281E-01 -1.8450E-01 -8.1090E-02 1.2748E-02 4.2178E-02
1.5471E-01 1.5613E-01 2.7489E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3985E+00 at reduced coord. 0.7250 0.4500 0.0083
, Minimum= 3.6582E-08 at reduced coord. 0.3250 0.6500 0.5333
ETOT 6 -77.993463906598 -1.259E-04 5.325E-05 3.115E-01 2.409E-03
7.813E-03
scprqt: <Vxc>= -1.5025678E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.816 0.363E-01 0.111
0.282E-01 0.793E-02
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.16E-06 2.09E-08 1.67E-08 8.66E-08 1.94E-08 1.44E-07 1.44E-06
1.63E-07
res: 3.19E-08 1.19E-06 1.69E-06 7.41E-07 6.06E-07 8.70E-07 7.86E-08
ene: -8.06E-01 -4.13E-01 -4.12E-01 -3.56E-01 -3.54E-01 -3.52E-01 -2.63E-01
-1.83E-01
ene: -1.75E-01 -9.61E-02 1.02E-02 3.45E-02 1.49E-01 1.52E-01 3.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3462
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0580E-01 -4.1337E-01 -4.1190E-01 -3.5566E-01 -3.5428E-01 -3.5197E-01
-2.6317E-01 -1.8329E-01 -1.7490E-01 -9.6113E-02 1.0228E-02 3.4536E-02
1.4895E-01 1.5204E-01 3.0377E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.16E-06 4.90E-08 1.68E-08 1.61E-07 2.34E-08 1.41E-07 1.32E-06
2.69E-07
res: 3.60E-08 1.26E-06 1.59E-06 8.33E-07 8.20E-07 6.50E-07 1.82E-07
ene: -7.99E-01 -4.13E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.51E-01 -2.42E-01
-2.36E-01
ene: -1.99E-01 -4.55E-02 2.33E-02 6.55E-02 1.66E-01 1.78E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3468
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9858E-01 -4.1321E-01 -4.0253E-01 -3.6371E-01 -3.5482E-01 -3.5112E-01
-2.4155E-01 -2.3645E-01 -1.9884E-01 -4.5496E-02 2.3320E-02 6.5505E-02
1.6571E-01 1.7845E-01 2.2885E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.16E-06 3.93E-08 1.92E-08 1.48E-07 2.40E-08 1.42E-07 1.34E-06
2.63E-07
res: 5.07E-08 1.25E-06 1.63E-06 8.22E-07 8.35E-07 6.39E-07 1.19E-07
ene: -8.00E-01 -4.14E-01 -4.05E-01 -3.62E-01 -3.55E-01 -3.51E-01 -2.46E-01
-2.25E-01
ene: -1.95E-01 -5.49E-02 2.02E-02 5.81E-02 1.62E-01 1.72E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3474
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0021E-01 -4.1356E-01 -4.0469E-01 -3.6206E-01 -3.5478E-01 -3.5127E-01
-2.4626E-01 -2.2519E-01 -1.9513E-01 -5.4886E-02 2.0231E-02 5.8055E-02
1.6232E-01 1.7169E-01 2.4246E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.15E-06 8.99E-08 1.69E-08 2.01E-07 2.76E-08 1.13E-07 3.41E-07
3.52E-08
res: 1.19E-06 1.19E-06 1.18E-06 8.65E-07 6.35E-07 7.81E-07 8.30E-07
ene: -7.89E-01 -4.06E-01 -3.88E-01 -3.71E-01 -3.55E-01 -3.51E-01 -2.90E-01
-2.29E-01
ene: -2.15E-01 1.35E-02 4.46E-02 1.20E-01 1.65E-01 1.88E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3480
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8918E-01 -4.0639E-01 -3.8812E-01 -3.7103E-01 -3.5548E-01 -3.5131E-01
-2.9041E-01 -2.2943E-01 -2.1522E-01 1.3499E-02 4.4646E-02 1.1992E-01
1.6464E-01 1.8762E-01 2.3507E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.15E-06 7.55E-08 2.03E-08 1.94E-07 2.86E-08 1.24E-07 3.22E-07
5.33E-08
res: 1.20E-06 1.25E-06 1.31E-06 8.62E-07 4.87E-07 7.71E-07 8.06E-07
ene: -7.91E-01 -4.09E-01 -3.91E-01 -3.70E-01 -3.56E-01 -3.51E-01 -2.79E-01
-2.28E-01
ene: -2.20E-01 2.82E-03 4.02E-02 1.08E-01 1.78E-01 1.85E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3486
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9091E-01 -4.0853E-01 -3.9067E-01 -3.6966E-01 -3.5560E-01 -3.5096E-01
-2.7880E-01 -2.2758E-01 -2.2000E-01 2.8213E-03 4.0220E-02 1.0838E-01
1.7796E-01 1.8508E-01 2.2360E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.15E-06 6.05E-08 2.54E-08 1.89E-07 3.14E-08 1.30E-07 2.99E-07
8.84E-08
res: 1.21E-06 1.30E-06 1.38E-06 8.96E-07 7.62E-07 4.54E-07 7.80E-07
ene: -7.92E-01 -4.10E-01 -3.92E-01 -3.69E-01 -3.56E-01 -3.51E-01 -2.69E-01
-2.31E-01
ene: -2.23E-01 -1.30E-03 3.80E-02 1.03E-01 1.84E-01 1.90E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3492
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9187E-01 -4.0953E-01 -3.9176E-01 -3.6865E-01 -3.5592E-01 -3.5081E-01
-2.6938E-01 -2.3134E-01 -2.2265E-01 -1.3006E-03 3.8048E-02 1.0266E-01
1.8379E-01 1.9043E-01 2.1731E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.16E-06 1.13E-07 1.65E-08 2.21E-07 2.92E-08 5.39E-08 3.68E-07
3.60E-08
res: 1.12E-06 7.91E-07 7.00E-07 1.04E-06 8.46E-07 4.72E-07 5.84E-07
ene: -7.85E-01 -3.97E-01 -3.80E-01 -3.74E-01 -3.56E-01 -3.54E-01 -3.15E-01
-2.44E-01
ene: -2.03E-01 5.60E-02 5.93E-02 1.18E-01 1.82E-01 1.96E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3498
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8485E-01 -3.9747E-01 -3.8009E-01 -3.7371E-01 -3.5577E-01 -3.5414E-01
-3.1539E-01 -2.4408E-01 -2.0316E-01 5.6019E-02 5.9338E-02 1.1763E-01
1.8195E-01 1.9629E-01 2.1424E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.15E-06 1.01E-07 2.27E-08 2.19E-07 3.14E-08 6.10E-08 3.68E-07
5.61E-08
res: 1.12E-06 8.78E-07 7.27E-07 1.01E-06 8.17E-07 5.70E-07 6.32E-07
ene: -7.85E-01 -3.98E-01 -3.79E-01 -3.73E-01 -3.56E-01 -3.54E-01 -3.14E-01
-2.49E-01
ene: -2.03E-01 5.71E-02 5.99E-02 1.23E-01 1.85E-01 1.86E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3504
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8488E-01 -3.9770E-01 -3.7923E-01 -3.7341E-01 -3.5612E-01 -3.5355E-01
-3.1385E-01 -2.4883E-01 -2.0324E-01 5.7091E-02 5.9887E-02 1.2333E-01
1.8470E-01 1.8582E-01 2.3103E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.15E-06 7.75E-08 3.07E-08 2.17E-07 3.83E-08 7.88E-08 3.63E-07
1.10E-07
res: 1.12E-06 1.08E-06 7.89E-07 9.83E-07 6.69E-07 8.19E-07 6.78E-07
ene: -7.85E-01 -3.98E-01 -3.78E-01 -3.73E-01 -3.57E-01 -3.52E-01 -3.09E-01
-2.61E-01
ene: -2.03E-01 5.87E-02 6.11E-02 1.38E-01 1.76E-01 1.93E-01 2.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3510
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8495E-01 -3.9814E-01 -3.7750E-01 -3.7271E-01 -3.5693E-01 -3.5211E-01
-3.0905E-01 -2.6068E-01 -2.0344E-01 5.8685E-02 6.1073E-02 1.3832E-01
1.7627E-01 1.9281E-01 2.5369E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.15E-06 6.53E-08 3.58E-08 2.16E-07 4.90E-08 9.54E-08 3.48E-07
1.90E-07
res: 1.10E-06 1.20E-06 8.73E-07 1.15E-06 8.10E-07 7.90E-07 1.27E-05
ene: -7.85E-01 -3.98E-01 -3.76E-01 -3.72E-01 -3.58E-01 -3.51E-01 -3.02E-01
-2.73E-01
ene: -2.04E-01 5.94E-02 6.19E-02 1.51E-01 1.75E-01 2.02E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3516
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8501E-01 -3.9843E-01 -3.7630E-01 -3.7208E-01 -3.5763E-01 -3.5086E-01
-3.0217E-01 -2.7303E-01 -2.0360E-01 5.9419E-02 6.1919E-02 1.5142E-01
1.7533E-01 2.0184E-01 2.5754E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.15E-06 9.15E-08 2.13E-08 2.10E-07 3.05E-08 9.58E-08 3.54E-07
5.37E-08
res: 1.17E-06 1.14E-06 9.88E-07 1.05E-06 9.61E-07 8.28E-07 7.49E-07
ene: -7.87E-01 -4.03E-01 -3.84E-01 -3.72E-01 -3.56E-01 -3.52E-01 -3.01E-01
-2.41E-01
ene: -2.09E-01 3.27E-02 5.15E-02 1.34E-01 1.60E-01 1.91E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3522
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8705E-01 -4.0290E-01 -3.8369E-01 -3.7214E-01 -3.5593E-01 -3.5188E-01
-3.0089E-01 -2.4105E-01 -2.0930E-01 3.2736E-02 5.1522E-02 1.3400E-01
1.5952E-01 1.9077E-01 2.5050E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.15E-06 5.79E-08 2.16E-07 2.95E-08 4.91E-08 7.29E-08 3.67E-07
2.06E-07
res: 1.06E-06 6.82E-07 8.33E-07 9.76E-07 7.07E-07 6.00E-07 5.75E-07
ene: -7.83E-01 -3.93E-01 -3.73E-01 -3.72E-01 -3.58E-01 -3.49E-01 -3.14E-01
-2.84E-01
ene: -1.99E-01 7.12E-02 8.55E-02 1.42E-01 1.93E-01 2.05E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3528
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8329E-01 -3.9295E-01 -3.7277E-01 -3.7178E-01 -3.5811E-01 -3.4947E-01
-3.1432E-01 -2.8359E-01 -1.9883E-01 7.1236E-02 8.5513E-02 1.4198E-01
1.9269E-01 2.0503E-01 2.4133E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.14E-06 4.42E-08 2.12E-07 1.46E-08 5.95E-08 5.35E-08 3.34E-07
3.58E-07
res: 1.01E-06 6.37E-07 7.12E-07 8.79E-07 5.68E-07 7.25E-07 5.46E-07
ene: -7.82E-01 -3.89E-01 -3.73E-01 -3.70E-01 -3.59E-01 -3.42E-01 -3.16E-01
-3.03E-01
ene: -1.96E-01 7.91E-02 1.00E-01 1.56E-01 1.92E-01 2.08E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3534
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8238E-01 -3.8918E-01 -3.7263E-01 -3.6996E-01 -3.5894E-01 -3.4200E-01
-3.1584E-01 -3.0343E-01 -1.9632E-01 7.9088E-02 1.0030E-01 1.5609E-01
1.9156E-01 2.0769E-01 2.5075E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.15E-06 5.64E-08 1.97E-08 1.76E-07 2.64E-08 1.37E-07 2.96E-07
1.26E-06
res: 5.34E-08 1.27E-06 1.52E-06 8.59E-07 7.87E-07 7.19E-07 4.15E-07
ene: -7.96E-01 -4.12E-01 -3.98E-01 -3.66E-01 -3.55E-01 -3.51E-01 -2.52E-01
-2.33E-01
ene: -2.11E-01 -2.69E-02 2.93E-02 8.05E-02 1.73E-01 1.91E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3540
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9561E-01 -4.1213E-01 -3.9815E-01 -3.6616E-01 -3.5519E-01 -3.5091E-01
-2.5236E-01 -2.3313E-01 -2.1130E-01 -2.6949E-02 2.9332E-02 8.0478E-02
1.7282E-01 1.9125E-01 2.1213E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.14E-06 6.18E-08 3.08E-08 2.00E-07 3.66E-08 1.17E-07 3.13E-07
1.27E-07
res: 1.16E-06 1.31E-06 1.18E-06 9.65E-07 5.23E-07 7.75E-07 7.70E-07
ene: -7.88E-01 -4.05E-01 -3.84E-01 -3.71E-01 -3.57E-01 -3.51E-01 -2.86E-01
-2.54E-01
ene: -2.12E-01 2.86E-02 4.92E-02 1.31E-01 1.77E-01 1.97E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3546
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8808E-01 -4.0483E-01 -3.8397E-01 -3.7069E-01 -3.5682E-01 -3.5092E-01
-2.8621E-01 -2.5392E-01 -2.1212E-01 2.8606E-02 4.9189E-02 1.3056E-01
1.7694E-01 1.9682E-01 2.4327E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.16E-06 2.69E-08 1.83E-08 1.12E-07 2.16E-08 1.44E-07 1.40E-06
2.29E-07
res: 4.31E-08 1.21E-06 1.68E-06 7.74E-07 8.79E-07 5.91E-07 8.54E-08
ene: -8.04E-01 -4.14E-01 -4.09E-01 -3.58E-01 -3.54E-01 -3.52E-01 -2.57E-01
-2.00E-01
ene: -1.82E-01 -7.94E-02 1.37E-02 4.25E-02 1.55E-01 1.57E-01 2.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3552
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0382E-01 -4.1364E-01 -4.0943E-01 -3.5816E-01 -3.5445E-01 -3.5170E-01
-2.5701E-01 -2.0048E-01 -1.8205E-01 -7.9397E-02 1.3673E-02 4.2491E-02
1.5540E-01 1.5667E-01 2.7676E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3985E+00 at reduced coord. 0.7250 0.4500 0.0083
, Minimum= 3.8698E-08 at reduced coord. 0.3250 0.6500 0.5333
ETOT 7 -77.993471851325 -7.945E-06 1.268E-05 2.748E-01 9.844E-03
2.030E-03
scprqt: <Vxc>= -1.5048220E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.23 0.190E-01 -0.223
-0.253E-01 -0.734E-02
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.18E-08 5.72E-09 4.23E-09 2.76E-08 5.74E-09 5.54E-08 1.58E-07
3.90E-08
res: 6.93E-09 2.96E-07 4.04E-07 1.71E-07 1.27E-07 1.66E-07 3.82E-08
ene: -8.07E-01 -4.14E-01 -4.13E-01 -3.56E-01 -3.55E-01 -3.53E-01 -2.64E-01
-1.84E-01
ene: -1.76E-01 -9.66E-02 9.98E-03 3.43E-02 1.49E-01 1.52E-01 3.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3558
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0662E-01 -4.1413E-01 -4.1266E-01 -3.5633E-01 -3.5495E-01 -3.5262E-01
-2.6382E-01 -1.8405E-01 -1.7569E-01 -9.6558E-02 9.9846E-03 3.4349E-02
1.4874E-01 1.5179E-01 3.0322E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.83E-08 1.17E-08 4.17E-09 2.96E-08 6.80E-09 5.58E-08 1.26E-07
6.51E-08
res: 7.88E-09 3.07E-07 4.00E-07 1.69E-07 1.81E-07 1.26E-07 6.13E-08
ene: -7.99E-01 -4.14E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.52E-01 -2.42E-01
-2.37E-01
ene: -2.00E-01 -4.59E-02 2.31E-02 6.53E-02 1.65E-01 1.78E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3564
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9940E-01 -4.1397E-01 -4.0329E-01 -3.6438E-01 -3.5549E-01 -3.5177E-01
-2.4222E-01 -2.3718E-01 -1.9963E-01 -4.5932E-02 2.3057E-02 6.5304E-02
1.6548E-01 1.7823E-01 2.2834E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.92E-08 9.96E-09 4.50E-09 2.85E-08 7.25E-09 5.60E-08 1.32E-07
6.47E-08
res: 9.96E-09 3.05E-07 4.01E-07 1.69E-07 1.76E-07 1.26E-07 4.41E-08
ene: -8.01E-01 -4.14E-01 -4.05E-01 -3.63E-01 -3.55E-01 -3.52E-01 -2.47E-01
-2.26E-01
ene: -1.96E-01 -5.53E-02 2.00E-02 5.79E-02 1.62E-01 1.71E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3570
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0103E-01 -4.1431E-01 -4.0545E-01 -3.6273E-01 -3.5545E-01 -3.5192E-01
-2.4692E-01 -2.2592E-01 -1.9592E-01 -5.5329E-02 1.9972E-02 5.7856E-02
1.6209E-01 1.7148E-01 2.4193E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.27E-08 1.83E-08 4.02E-09 3.08E-08 7.83E-09 4.48E-08 9.40E-08
8.72E-09
res: 7.38E-08 3.02E-07 3.80E-07 1.61E-07 1.48E-07 2.56E-07 1.78E-07
ene: -7.90E-01 -4.07E-01 -3.89E-01 -3.72E-01 -3.56E-01 -3.52E-01 -2.91E-01
-2.30E-01
ene: -2.16E-01 1.31E-02 4.44E-02 1.20E-01 1.64E-01 1.87E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3576
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9001E-01 -4.0714E-01 -3.8888E-01 -3.7170E-01 -3.5615E-01 -3.5198E-01
-2.9111E-01 -2.3021E-01 -2.1593E-01 1.3087E-02 4.4358E-02 1.1970E-01
1.6420E-01 1.8742E-01 2.3483E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.38E-08 1.63E-08 4.52E-09 3.00E-08 8.31E-09 5.01E-08 8.50E-08
1.19E-08
res: 8.34E-08 3.12E-07 3.87E-07 1.66E-07 1.17E-07 2.28E-07 1.44E-07
ene: -7.92E-01 -4.09E-01 -3.91E-01 -3.70E-01 -3.56E-01 -3.52E-01 -2.80E-01
-2.28E-01
ene: -2.21E-01 2.41E-03 3.99E-02 1.08E-01 1.78E-01 1.85E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3582
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9174E-01 -4.0928E-01 -3.9143E-01 -3.7033E-01 -3.5627E-01 -3.5162E-01
-2.7951E-01 -2.2836E-01 -2.2070E-01 2.4098E-03 3.9937E-02 1.0817E-01
1.7751E-01 1.8487E-01 2.2335E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.45E-08 1.40E-08 5.27E-09 2.85E-08 9.62E-09 5.25E-08 7.87E-08
1.72E-08
res: 8.89E-08 3.22E-07 3.88E-07 1.69E-07 2.06E-07 8.56E-08 1.25E-07
ene: -7.93E-01 -4.10E-01 -3.93E-01 -3.69E-01 -3.57E-01 -3.51E-01 -2.70E-01
-2.32E-01
ene: -2.23E-01 -1.71E-03 3.78E-02 1.02E-01 1.84E-01 1.90E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3588
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9270E-01 -4.1029E-01 -3.9252E-01 -3.6932E-01 -3.5659E-01 -3.5147E-01
-2.7009E-01 -2.3211E-01 -2.2335E-01 -1.7116E-03 3.7767E-02 1.0245E-01
1.8359E-01 1.8994E-01 2.1706E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.00E-08 2.10E-08 3.82E-09 3.25E-08 8.21E-09 1.84E-08 1.17E-07
8.89E-09
res: 4.35E-08 2.60E-07 3.40E-07 2.81E-07 3.00E-07 1.15E-07 5.28E-08
ene: -7.86E-01 -3.98E-01 -3.81E-01 -3.74E-01 -3.56E-01 -3.55E-01 -3.16E-01
-2.45E-01
ene: -2.04E-01 5.56E-02 5.90E-02 1.17E-01 1.82E-01 1.96E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3594
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8569E-01 -3.9821E-01 -3.8085E-01 -3.7438E-01 -3.5644E-01 -3.5483E-01
-3.1606E-01 -2.4487E-01 -2.0389E-01 5.5627E-02 5.8982E-02 1.1725E-01
1.8180E-01 1.9609E-01 2.1402E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.01E-08 1.89E-08 4.61E-09 3.17E-08 8.95E-09 2.06E-08 1.16E-07
1.35E-08
res: 4.42E-08 2.81E-07 3.20E-07 2.68E-07 2.70E-07 6.16E-08 1.06E-07
ene: -7.86E-01 -3.98E-01 -3.80E-01 -3.74E-01 -3.57E-01 -3.54E-01 -3.15E-01
-2.50E-01
ene: -2.04E-01 5.68E-02 5.95E-02 1.23E-01 1.85E-01 1.85E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3600
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8572E-01 -3.9845E-01 -3.7999E-01 -3.7408E-01 -3.5679E-01 -3.5425E-01
-3.1453E-01 -2.4961E-01 -2.0398E-01 5.6753E-02 5.9483E-02 1.2295E-01
1.8465E-01 1.8549E-01 2.3083E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.04E-08 1.47E-08 5.67E-09 3.00E-08 1.17E-08 2.68E-08 1.11E-07
2.55E-08
res: 4.77E-08 2.98E-07 2.51E-07 2.48E-07 8.91E-08 2.97E-07 2.94E-07
ene: -7.86E-01 -3.99E-01 -3.78E-01 -3.73E-01 -3.58E-01 -3.53E-01 -3.10E-01
-2.61E-01
ene: -2.04E-01 5.85E-02 6.06E-02 1.38E-01 1.76E-01 1.93E-01 2.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3606
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8579E-01 -3.9889E-01 -3.7826E-01 -3.7338E-01 -3.5759E-01 -3.5280E-01
-3.0974E-01 -2.6145E-01 -2.0417E-01 5.8462E-02 6.0567E-02 1.3793E-01
1.7604E-01 1.9262E-01 2.5349E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.06E-08 1.26E-08 6.29E-09 2.92E-08 1.64E-08 3.39E-08 1.04E-07
4.34E-08
res: 5.04E-08 3.00E-07 2.19E-07 2.52E-07 7.24E-08 2.80E-07 3.51E-05
ene: -7.86E-01 -3.99E-01 -3.77E-01 -3.73E-01 -3.58E-01 -3.52E-01 -3.03E-01
-2.74E-01
ene: -2.04E-01 5.92E-02 6.14E-02 1.51E-01 1.75E-01 2.02E-01 2.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3612
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8584E-01 -3.9918E-01 -3.7705E-01 -3.7275E-01 -3.5830E-01 -3.5154E-01
-3.0286E-01 -2.7379E-01 -2.0433E-01 5.9242E-02 6.1380E-02 1.5106E-01
1.7502E-01 2.0165E-01 2.5730E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.16E-08 1.79E-08 4.52E-09 3.08E-08 8.75E-09 3.66E-08 1.03E-07
1.28E-08
res: 6.25E-08 3.03E-07 3.61E-07 1.80E-07 1.49E-07 2.94E-07 2.07E-07
ene: -7.88E-01 -4.04E-01 -3.84E-01 -3.73E-01 -3.57E-01 -3.53E-01 -3.02E-01
-2.42E-01
ene: -2.10E-01 3.23E-02 5.12E-02 1.34E-01 1.59E-01 1.91E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3618
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8789E-01 -4.0365E-01 -3.8444E-01 -3.7281E-01 -3.5660E-01 -3.5255E-01
-3.0158E-01 -2.4183E-01 -2.1002E-01 3.2328E-02 5.1220E-02 1.3372E-01
1.5916E-01 1.9059E-01 2.5028E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.93E-08 1.02E-08 2.74E-08 5.56E-09 1.63E-08 1.78E-08 1.15E-07
5.10E-08
res: 3.53E-08 3.34E-07 2.56E-07 2.78E-07 2.76E-07 6.76E-08 1.34E-07
ene: -7.84E-01 -3.94E-01 -3.73E-01 -3.73E-01 -3.59E-01 -3.50E-01 -3.15E-01
-2.84E-01
ene: -2.00E-01 7.10E-02 8.50E-02 1.42E-01 1.92E-01 2.05E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3624
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8412E-01 -3.9370E-01 -3.7344E-01 -3.7253E-01 -3.5878E-01 -3.5018E-01
-3.1500E-01 -2.8434E-01 -1.9957E-01 7.0984E-02 8.4994E-02 1.4161E-01
1.9250E-01 2.0481E-01 2.4112E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.88E-08 6.90E-09 2.53E-08 3.29E-09 2.05E-08 6.96E-09 9.56E-08
1.03E-07
res: 2.81E-08 3.38E-07 2.46E-07 2.75E-07 2.58E-07 8.51E-08 6.01E-08
ene: -7.83E-01 -3.90E-01 -3.73E-01 -3.71E-01 -3.60E-01 -3.43E-01 -3.17E-01
-3.04E-01
ene: -1.97E-01 7.88E-02 9.98E-02 1.56E-01 1.91E-01 2.07E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3630
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8321E-01 -3.8993E-01 -3.7331E-01 -3.7070E-01 -3.5960E-01 -3.4272E-01
-3.1655E-01 -3.0414E-01 -1.9706E-01 7.8820E-02 9.9759E-02 1.5573E-01
1.9135E-01 2.0748E-01 2.5056E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.67E-08 1.33E-08 4.53E-09 2.96E-08 7.83E-09 5.49E-08 7.35E-08
1.08E-07
res: 1.11E-08 3.12E-07 3.97E-07 1.68E-07 1.92E-07 1.22E-07 8.55E-08
ene: -7.96E-01 -4.13E-01 -3.99E-01 -3.67E-01 -3.56E-01 -3.52E-01 -2.53E-01
-2.34E-01
ene: -2.12E-01 -2.74E-02 2.91E-02 8.03E-02 1.73E-01 1.91E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3636
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9644E-01 -4.1288E-01 -3.9891E-01 -3.6683E-01 -3.5586E-01 -3.5156E-01
-2.5308E-01 -2.3381E-01 -2.1208E-01 -2.7374E-02 2.9061E-02 8.0271E-02
1.7260E-01 1.9099E-01 2.1165E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.21E-08 1.33E-08 5.87E-09 2.70E-08 1.16E-08 4.67E-08 8.88E-08
2.56E-08
res: 6.78E-08 3.32E-07 3.68E-07 1.80E-07 1.06E-07 2.47E-07 1.28E-07
ene: -7.89E-01 -4.06E-01 -3.85E-01 -3.71E-01 -3.57E-01 -3.52E-01 -2.87E-01
-2.55E-01
ene: -2.13E-01 2.82E-02 4.89E-02 1.30E-01 1.76E-01 1.97E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3642
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8891E-01 -4.0558E-01 -3.8473E-01 -3.7137E-01 -3.5749E-01 -3.5159E-01
-2.8691E-01 -2.5469E-01 -2.1284E-01 2.8212E-02 4.8888E-02 1.3034E-01
1.7647E-01 1.9662E-01 2.4302E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.09E-08 7.17E-09 4.40E-09 2.73E-08 6.54E-09 5.59E-08 1.48E-07
5.61E-08
res: 8.52E-09 2.97E-07 4.03E-07 1.70E-07 1.69E-07 1.26E-07 3.55E-08
ene: -8.05E-01 -4.14E-01 -4.10E-01 -3.59E-01 -3.55E-01 -3.52E-01 -2.58E-01
-2.01E-01
ene: -1.83E-01 -7.98E-02 1.34E-02 4.23E-02 1.55E-01 1.56E-01 2.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3648
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0464E-01 -4.1440E-01 -4.1019E-01 -3.5883E-01 -3.5512E-01 -3.5234E-01
-2.5767E-01 -2.0122E-01 -1.8284E-01 -7.9849E-02 1.3423E-02 4.2299E-02
1.5515E-01 1.5646E-01 2.7622E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3985E+00 at reduced coord. 0.7250 0.4500 0.0083
, Minimum= 3.8001E-08 at reduced coord. 0.3250 0.6500 0.5333
ETOT 8 -77.993476465219 -4.614E-06 3.511E-05 3.083E-04 1.738E-03
2.925E-04
scprqt: <Vxc>= -1.5040161E-01 hartree
At SCF step 8 vres2 = 3.08E-04 < tolvrs= 1.00E-03 =>converged.
forstrnps : usepaw= 0
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.69240916E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.69240916E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.10960199E-06 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is t1xo_DS1_TIM3_DEN
ioarr: data written to disk file t1xo_DS1_TIM3_DEN
Cartesian coordinates (bohr)
3.07072937689386E+00 1.77288643235816E+00 6.12262577701018E-01
9.25951712577708E-16 3.54577286471632E+00 6.16905061119116E-01
Cartesian forces (hart/bohr); max,rms= 2.92497E-04 1.68873E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 2.92496594286919E-04
0.00000000000000E+00 0.00000000000000E+00 -2.92496594286919E-04
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.9250E-04 < tolmxf= 5.0000E-04 ha/bohr (free
atoms)
From Broyden minimization, approx. inverse Hessian(ndim,ndim):
1
3.53505078809619E-02 1.76752539404810E-02 -5.06948535633997E-19
9.27115258813230E-51 -1.11713212492135E-50 -5.06948535633997E-19
2
1.76752539404810E-02 3.53505078809619E-02 -5.06948535633997E-19
-1.11713212492135E-50 -3.16346760608568E-50 -5.06948535633997E-19
3
-5.06948535633997E-19 -5.06948535633997E-19 1.55594223746862E-02
-5.06948535633997E-19 -5.06948535633997E-19 -1.29739625172500E-02
4
9.27115258813230E-51 -1.11713212492135E-50 -5.06948535633997E-19
3.53505078809619E-02 1.76752539404810E-02 -5.06948535633997E-19
5
-1.11713212492135E-50 -3.16346760608568E-50 -5.06948535633997E-19
1.76752539404810E-02 3.53505078809619E-02 -5.06948535633997E-19
6
-5.06948535633997E-19 -5.06948535633997E-19 -1.29739625172500E-02
-5.06948535633997E-19 -5.06948535633997E-19 1.55594223746862E-02
================================================================================
----iterations are completed or convergence reached----
outwf : write wavefunction to file t1xo_DS1_WFK
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.69240916E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.69240916E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.10960199E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3018E+00
GPa]
- sigma(1 1)= 1.96897442E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.96897442E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.26456122E-02 sigma(2 1)= 0.00000000E+00
gstate : exiting
================================================================================
== DATASET 2
==================================================================
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 16) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
driver : getxred/=0, take xred from output of dataset with index 1.
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
Unit cell volume ucvol= 6.4239893E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 128
ecut(hartree)= 49.613 => boxcut(ratio)= 2.05267
- pspatm: opening atomic psp file ../../../Psps_for_tests/30zn.pspnc
Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
30.00000 12.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.087 10.030 0 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.531 5.098 1 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 19.676 25.084 1 2.3959220 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.15218502894270 6.10618224848563 8.15048456897772
rchrg,fchrg,qchrg
pspatm: epsatm= 56.32828464
--- l ekb(1:nproj) -->
1 1.020535
2 -8.028871
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../../../Psps_for_tests/8o.pspnc
Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
8.00000 6.00000 940714 znucl, 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
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a wf_planewave | input file contains a wf_planewave
. ABINIT code version 5.6.0 | ABINIT code version 5.6.0
. date 20080926 bantot 240 natom 2 | date 20080926 bantot 240 natom
2
nkpt 16 nsym 6 ngfft 40, 40, 128 | nkpt 16 nsym 6 ngfft 40, 40,
120
ntypat 2 ecut_eff 49.6125000 | ntypat 2 ecut_eff 45.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
6.1414588 0.0000000 0.0000000 | 6.1414588 0.0000000
0.0000000
-3.0707294 5.3186593 0.0000000 | -3.0707294 5.3186593
0.0000000
0.0000000 0.0000000 19.6666822 | 0.0000000 0.0000000
19.6666822
hdr_check: WARNING -
input ecut_eff= 49.612500 /= disk file ecut_eff= 45.000000.
nband: | nband:
15 15 15 15 15 15 15 15 15 | 15 15 15 15 15 15 15 15
15
15 15 15 15 15 15 15 | 15 15 15 15 15 15 15
symafm: | symafm:
1 1 1 1 1 1 | 1 1 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
typat: | typat:
1 2 | 1 2
so_psp : | so_psp :
1 1 | 1 1
istwfk: | istwfk:
1 1 1 1 1 1 6 1 1 1 1 1 | 1 1 1 1 1 1 6 1 1 1 1
1
1 1 1 1 | 1 1 1 1
kpt: | kpt:
0.0000000 0.0714286 0.0000000 | 0.0000000 0.0714286
0.0000000
0.0000000 0.2142857 0.0000000 | 0.0000000 0.2142857
0.0000000
0.0714286 0.1428571 0.0000000 | 0.0714286 0.1428571
0.0000000
0.0000000 0.3571429 0.0000000 | 0.0000000 0.3571429
0.0000000
0.0714286 0.2857143 0.0000000 | 0.0714286 0.2857143
0.0000000
wtk: | wtk:
0.041 0.041 0.082 0.041 0.082 | 0.041 0.041 0.082 0.041 0.082
occ: | occ:
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0
0.0
0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0
0.0
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
30.00 8.00 | 30.00 8.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 1 | pspso 0 pspxc 1
pspdat 940714 pspcod 1 zion 12.0 | pspdat 940714 pspcod 1 zion
12.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 1 | pspso 0 pspxc 1
pspdat 940714 pspcod 1 zion 6.0 | pspdat 940714 pspcod 1 zion
6.0
xred: | xred:
0.6666667 0.3333333 0.0311320 | 0.6666667 0.3333333
0.0311320
0.3333333 0.6666667 0.0313680 | 0.3333333 0.6666667
0.0313680
hdr_check: WARNING -
Restart of self-consistent calculation need translated wavefunctions.
Indeed, critical differences between current calculation and
restart file have been detected in:
* the plane-wave cutoff
================================================================================
wfsinp: inside loop, init ikpt0,isppol0= 1 1
initwf : disk file gives npw= 9252 nband= 15 for k pt number= 1
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 2 1
initwf : disk file gives npw= 9252 nband= 15 for k pt number= 2
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 3 1
initwf : disk file gives npw= 9248 nband= 15 for k pt number= 3
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 4 1
initwf : disk file gives npw= 9280 nband= 15 for k pt number= 4
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 5 1
initwf : disk file gives npw= 9267 nband= 15 for k pt number= 5
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 6 1
initwf : disk file gives npw= 9277 nband= 15 for k pt number= 6
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 7 1
initwf : disk file gives npw= 4623 nband= 15 for k pt number= 7
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 8 1
initwf : disk file gives npw= 9268 nband= 15 for k pt number= 8
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 9 1
initwf : disk file gives npw= 9262 nband= 15 for k pt number= 9
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 10 1
initwf : disk file gives npw= 9258 nband= 15 for k pt number= 10
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 11 1
initwf : disk file gives npw= 9272 nband= 15 for k pt number= 11
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 12 1
initwf : disk file gives npw= 9255 nband= 15 for k pt number= 12
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 13 1
initwf : disk file gives npw= 9229 nband= 15 for k pt number= 13
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 14 1
initwf : disk file gives npw= 9266 nband= 15 for k pt number= 14
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 15 1
initwf : disk file gives npw= 9283 nband= 15 for k pt number= 15
initwf : 15 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 16 1
initwf : disk file gives npw= 9263 nband= 15 for k pt number= 16
initwf : 15 bands have been initialized from disk
- newkpt: read input wf with ikpt,npw= 1 9252, make ikpt,npw= 1 10755
- newkpt: read input wf with ikpt,npw= 2 9252, make ikpt,npw= 2 10711
- newkpt: read input wf with ikpt,npw= 3 9248, make ikpt,npw= 3 10733
- newkpt: read input wf with ikpt,npw= 4 9280, make ikpt,npw= 4 10729
- newkpt: read input wf with ikpt,npw= 5 9267, make ikpt,npw= 5 10719
- newkpt: read input wf with ikpt,npw= 6 9277, make ikpt,npw= 6 10709
- newkpt: read input wf with ikpt,npw= 7 4623, make ikpt,npw= 7 5371
- newkpt: read input wf with ikpt,npw= 8 9268, make ikpt,npw= 8 10719
- newkpt: read input wf with ikpt,npw= 9 9262, make ikpt,npw= 9 10725
- newkpt: read input wf with ikpt,npw= 10 9258, make ikpt,npw= 10 10727
- newkpt: read input wf with ikpt,npw= 11 9272, make ikpt,npw= 11 10738
- newkpt: read input wf with ikpt,npw= 12 9255, make ikpt,npw= 12 10702
- newkpt: read input wf with ikpt,npw= 13 9229, make ikpt,npw= 13 10706
- newkpt: read input wf with ikpt,npw= 14 9266, make ikpt,npw= 14 10707
- newkpt: read input wf with ikpt,npw= 15 9283, make ikpt,npw= 15 10724
- newkpt: read input wf with ikpt,npw= 16 9263, make ikpt,npw= 16 10727
setup2: Arith. and geom. avg. npw (full set) are 10721.673 10721.666
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
mkrho : number of one-way 3D ffts skipped in mkrho until now = 96
Total charge density [el/Bohr^3]
, Maximum= 1.3979E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.7616E-08 at reduced coord. 0.3250 0.6500 0.5313
================================================================================
Inverse hessian has been initialized.
BROYDEN STEP NUMBER 0
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 6.1414587538E+00 6.1414587538E+00 1.9666682221E+01
rprim= 1.0000000000E+00 -3.3358085155E-34 -1.1768550833E-49
-5.0000000000E-01 8.6602540378E-01 -2.5462864529E-49
6.1230317691E-17 1.0605402120E-16 1.0000000000E+00
ucvol= 6.4239893314E+02 Bohr^3
xred=
6.6666666667E-01 3.3333333333E-01 3.1131970854E-02
3.3333333333E-01 6.6666666667E-01 3.1368029146E-02
Cartesian coordinates (bohr)
3.07072937689385E+00 1.77288643235816E+00 6.12262577701018E-01
9.25951712577708E-16 3.54577286471632E+00 6.16905061119116E-01
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
call getng diel
For input ecut= 1.387497E+01 best grid ngfft= 24 24 72
max ecut= 1.653532E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 97
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 128
ecut(hartree)= 45.000 => boxcut(ratio)= 2.15530
ewald : nr and ng are 3 and 36
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.89E-09 1.96E-09 1.85E-09 1.59E-10 1.76E-11 4.51E-10 6.81E-09
3.44E-09
res: 1.96E-09 6.13E-09 6.25E-09 9.89E-10 9.44E-10 3.17E-09 1.61E-09
ene: -8.06E-01 -4.14E-01 -4.12E-01 -3.56E-01 -3.55E-01 -3.52E-01 -2.64E-01
-1.84E-01
ene: -1.75E-01 -9.64E-02 1.01E-02 3.44E-02 1.49E-01 1.52E-01 3.03E-01
res: 1.57E-13 6.64E-15 9.58E-14 3.38E-14 9.16E-14 5.74E-14 2.14E-16
7.79E-14
res: 1.74E-12 3.36E-15 1.23E-15 5.12E-17 3.38E-16 2.08E-16 3.97E-12
ene: -8.06E-01 -4.14E-01 -4.12E-01 -3.56E-01 -3.55E-01 -3.52E-01 -2.64E-01
-1.84E-01
ene: -1.75E-01 -9.64E-02 1.01E-02 3.44E-02 1.49E-01 1.52E-01 3.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3654
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0637E-01 -4.1396E-01 -4.1249E-01 -3.5619E-01 -3.5482E-01 -3.5249E-01
-2.6363E-01 -1.8384E-01 -1.7546E-01 -9.6419E-02 1.0095E-02 3.4425E-02
1.4882E-01 1.5189E-01 3.0334E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.38E-09 2.42E-09 1.70E-09 6.91E-10 1.86E-11 4.96E-10 5.67E-09
4.54E-09
res: 1.83E-09 7.19E-09 5.64E-09 1.64E-09 1.90E-09 1.27E-09 2.48E-09
ene: -7.99E-01 -4.14E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.52E-01 -2.42E-01
-2.37E-01
ene: -1.99E-01 -4.58E-02 2.32E-02 6.54E-02 1.66E-01 1.78E-01 2.28E-01
res: 1.25E-13 1.38E-14 1.40E-13 5.16E-14 8.27E-14 7.81E-14 3.21E-15
3.17E-14
res: 5.16E-13 1.98E-15 3.50E-15 1.99E-16 6.90E-16 1.17E-16 2.19E-12
ene: -7.99E-01 -4.14E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.52E-01 -2.42E-01
-2.37E-01
ene: -1.99E-01 -4.58E-02 2.32E-02 6.54E-02 1.66E-01 1.78E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3660
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9915E-01 -4.1379E-01 -4.0312E-01 -3.6423E-01 -3.5535E-01 -3.5164E-01
-2.4202E-01 -2.3699E-01 -1.9941E-01 -4.5787E-02 2.3165E-02 6.5384E-02
1.6557E-01 1.7831E-01 2.2847E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.50E-09 2.14E-09 1.86E-09 6.25E-10 2.01E-11 4.90E-10 5.97E-09
4.05E-09
res: 2.48E-09 7.02E-09 5.84E-09 1.56E-09 2.20E-09 1.33E-09 1.96E-09
ene: -8.01E-01 -4.14E-01 -4.05E-01 -3.63E-01 -3.55E-01 -3.52E-01 -2.47E-01
-2.26E-01
ene: -1.96E-01 -5.52E-02 2.01E-02 5.79E-02 1.62E-01 1.72E-01 2.42E-01
res: 1.30E-13 9.62E-14 1.42E-13 5.86E-14 9.35E-14 6.88E-14 1.32E-15
3.25E-13
res: 1.13E-12 6.65E-16 6.44E-15 2.93E-16 4.52E-15 7.78E-15 8.07E-13
ene: -8.01E-01 -4.14E-01 -4.05E-01 -3.63E-01 -3.55E-01 -3.52E-01 -2.47E-01
-2.26E-01
ene: -1.96E-01 -5.52E-02 2.01E-02 5.79E-02 1.62E-01 1.72E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3666
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0078E-01 -4.1414E-01 -4.0528E-01 -3.6259E-01 -3.5531E-01 -3.5179E-01
-2.4672E-01 -2.2572E-01 -1.9570E-01 -5.5183E-02 2.0081E-02 5.7935E-02
1.6218E-01 1.7156E-01 2.4206E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.57E-09 3.29E-09 1.49E-09 8.30E-10 1.94E-11 5.21E-10 4.78E-09
1.52E-09
res: 3.43E-09 6.40E-09 3.24E-09 1.40E-09 5.34E-09 3.00E-10 2.64E-09
ene: -7.90E-01 -4.07E-01 -3.89E-01 -3.72E-01 -3.56E-01 -3.52E-01 -2.91E-01
-2.30E-01
ene: -2.16E-01 1.32E-02 4.45E-02 1.20E-01 1.64E-01 1.87E-01 2.35E-01
res: 9.16E-14 2.78E-14 9.26E-14 1.97E-13 8.64E-14 1.39E-13 6.11E-14
4.26E-14
res: 2.06E-13 4.91E-15 2.12E-16 3.88E-16 1.26E-11 2.14E-15 1.22E-11
ene: -7.90E-01 -4.07E-01 -3.89E-01 -3.72E-01 -3.56E-01 -3.52E-01 -2.91E-01
-2.30E-01
ene: -2.16E-01 1.32E-02 4.45E-02 1.20E-01 1.64E-01 1.87E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3672
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8976E-01 -4.0696E-01 -3.8871E-01 -3.7156E-01 -3.5601E-01 -3.5185E-01
-2.9094E-01 -2.2999E-01 -2.1571E-01 1.3224E-02 4.4456E-02 1.1978E-01
1.6433E-01 1.8750E-01 2.3492E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.70E-09 2.94E-09 1.66E-09 8.27E-10 2.39E-11 5.27E-10 4.67E-09
2.09E-09
res: 3.94E-09 6.92E-09 3.94E-09 1.76E-09 4.28E-09 4.63E-10 2.61E-09
ene: -7.91E-01 -4.09E-01 -3.91E-01 -3.70E-01 -3.56E-01 -3.51E-01 -2.79E-01
-2.28E-01
ene: -2.20E-01 2.55E-03 4.00E-02 1.08E-01 1.78E-01 1.85E-01 2.23E-01
res: 1.01E-13 4.91E-14 1.66E-13 1.63E-13 1.08E-13 1.07E-13 8.25E-14
1.99E-13
res: 1.26E-13 4.12E-15 2.08E-16 3.21E-16 9.81E-12 1.85E-15 8.68E-13
ene: -7.91E-01 -4.09E-01 -3.91E-01 -3.70E-01 -3.56E-01 -3.51E-01 -2.79E-01
-2.28E-01
ene: -2.20E-01 2.55E-03 4.00E-02 1.08E-01 1.78E-01 1.85E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3678
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9149E-01 -4.0910E-01 -3.9126E-01 -3.7019E-01 -3.5613E-01 -3.5149E-01
-2.7933E-01 -2.2814E-01 -2.2049E-01 2.5495E-03 4.0038E-02 1.0825E-01
1.7764E-01 1.8494E-01 2.2344E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.73E-09 2.48E-09 1.91E-09 8.41E-10 2.93E-11 5.35E-10 4.04E-09
3.35E-09
res: 4.28E-09 7.22E-09 4.36E-09 2.13E-09 7.00E-10 3.64E-09 2.28E-09
ene: -7.92E-01 -4.10E-01 -3.92E-01 -3.69E-01 -3.56E-01 -3.51E-01 -2.70E-01
-2.32E-01
ene: -2.23E-01 -1.57E-03 3.79E-02 1.03E-01 1.84E-01 1.90E-01 2.17E-01
res: 1.05E-13 6.33E-14 1.81E-13 1.28E-13 1.37E-13 1.05E-13 8.72E-14
4.30E-13
res: 5.17E-14 4.10E-15 3.92E-15 3.91E-16 3.08E-15 5.72E-12 4.13E-14
ene: -7.92E-01 -4.10E-01 -3.92E-01 -3.69E-01 -3.56E-01 -3.51E-01 -2.70E-01
-2.32E-01
ene: -2.23E-01 -1.57E-03 3.79E-02 1.03E-01 1.84E-01 1.90E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3684
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9245E-01 -4.1011E-01 -3.9234E-01 -3.6918E-01 -3.5645E-01 -3.5134E-01
-2.6991E-01 -2.3190E-01 -2.2314E-01 -1.5695E-03 3.7870E-02 1.0253E-01
1.8367E-01 1.9007E-01 2.1715E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.15E-09 3.93E-09 1.37E-09 1.00E-09 1.97E-11 3.94E-10 4.52E-09
1.36E-09
res: 2.92E-09 3.79E-09 8.29E-10 6.28E-09 2.04E-09 4.38E-10 2.59E-09
ene: -7.85E-01 -3.98E-01 -3.81E-01 -3.74E-01 -3.56E-01 -3.55E-01 -3.16E-01
-2.45E-01
ene: -2.04E-01 5.58E-02 5.91E-02 1.17E-01 1.82E-01 1.96E-01 2.14E-01
res: 7.23E-14 4.94E-15 6.27E-14 9.86E-14 9.04E-14 8.14E-14 2.09E-14
1.52E-14
res: 2.21E-13 2.16E-15 7.07E-16 1.88E-13 5.40E-15 3.54E-16 2.56E-13
ene: -7.85E-01 -3.98E-01 -3.81E-01 -3.74E-01 -3.56E-01 -3.55E-01 -3.16E-01
-2.45E-01
ene: -2.04E-01 5.58E-02 5.91E-02 1.17E-01 1.82E-01 1.96E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3690
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8543E-01 -3.9803E-01 -3.8067E-01 -3.7423E-01 -3.5631E-01 -3.5469E-01
-3.1590E-01 -2.4465E-01 -2.0366E-01 5.5760E-02 5.9066E-02 1.1739E-01
1.8188E-01 1.9617E-01 2.1411E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.10E-09 3.67E-09 1.54E-09 9.83E-10 2.68E-11 4.80E-10 4.59E-09
1.78E-09
res: 2.83E-09 4.39E-09 1.06E-09 5.76E-09 1.72E-09 1.84E-09 1.49E-09
ene: -7.85E-01 -3.98E-01 -3.80E-01 -3.74E-01 -3.57E-01 -3.54E-01 -3.14E-01
-2.49E-01
ene: -2.04E-01 5.69E-02 5.96E-02 1.23E-01 1.85E-01 1.86E-01 2.31E-01
res: 7.23E-14 1.72E-14 1.47E-13 1.18E-13 1.22E-13 1.05E-13 4.36E-14
5.31E-14
res: 3.19E-13 2.63E-14 9.87E-16 6.12E-13 1.67E-14 2.88E-15 1.32E-12
ene: -7.85E-01 -3.98E-01 -3.80E-01 -3.74E-01 -3.57E-01 -3.54E-01 -3.14E-01
-2.49E-01
ene: -2.04E-01 5.69E-02 5.96E-02 1.23E-01 1.85E-01 1.86E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3696
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8546E-01 -3.9827E-01 -3.7982E-01 -3.7394E-01 -3.5665E-01 -3.5410E-01
-3.1437E-01 -2.4940E-01 -2.0375E-01 5.6890E-02 5.9567E-02 1.2309E-01
1.8473E-01 1.8557E-01 2.3091E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.98E-09 3.16E-09 1.78E-09 9.39E-10 3.79E-11 6.81E-10 4.65E-09
3.04E-09
res: 2.62E-09 5.42E-09 1.63E-09 4.91E-09 2.71E-09 1.05E-09 3.33E-08
ene: -7.86E-01 -3.99E-01 -3.78E-01 -3.73E-01 -3.57E-01 -3.53E-01 -3.10E-01
-2.61E-01
ene: -2.04E-01 5.86E-02 6.07E-02 1.38E-01 1.76E-01 1.93E-01 2.54E-01
res: 7.74E-14 4.69E-14 2.13E-13 1.39E-13 1.41E-13 1.53E-13 5.70E-14
6.90E-14
res: 3.60E-13 8.86E-14 1.87E-15 1.39E-12 1.12E-14 2.99E-14 1.68E-09
ene: -7.86E-01 -3.99E-01 -3.78E-01 -3.73E-01 -3.57E-01 -3.53E-01 -3.10E-01
-2.61E-01
ene: -2.04E-01 5.86E-02 6.07E-02 1.38E-01 1.76E-01 1.93E-01 2.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3702
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8553E-01 -3.9872E-01 -3.7809E-01 -3.7323E-01 -3.5746E-01 -3.5265E-01
-3.0957E-01 -2.6124E-01 -2.0395E-01 5.8605E-02 6.0653E-02 1.3806E-01
1.7613E-01 1.9270E-01 2.5357E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.99E-09 2.98E-09 1.93E-09 8.94E-10 3.74E-11 8.49E-10 4.65E-09
4.44E-09
res: 2.39E-09 6.29E-09 2.04E-09 4.51E-09 3.88E-09 4.06E-10 8.07E-06
ene: -7.86E-01 -3.99E-01 -3.77E-01 -3.73E-01 -3.58E-01 -3.51E-01 -3.03E-01
-2.74E-01
ene: -2.04E-01 5.94E-02 6.15E-02 1.51E-01 1.75E-01 2.02E-01 2.57E-01
res: 1.07E-13 6.20E-14 1.84E-13 1.55E-13 1.13E-13 1.58E-13 6.43E-14
7.75E-14
res: 2.75E-13 1.48E-13 3.16E-15 8.80E-13 1.24E-12 1.34E-13 1.09E-05
ene: -7.86E-01 -3.99E-01 -3.77E-01 -3.73E-01 -3.58E-01 -3.51E-01 -3.03E-01
-2.74E-01
ene: -2.04E-01 5.94E-02 6.15E-02 1.51E-01 1.75E-01 2.02E-01 2.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3708
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8559E-01 -3.9901E-01 -3.7688E-01 -3.7261E-01 -3.5816E-01 -3.5140E-01
-3.0269E-01 -2.7359E-01 -2.0411E-01 5.9389E-02 6.1467E-02 1.5118E-01
1.7513E-01 2.0173E-01 2.5725E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.31E-09 3.34E-09 1.57E-09 8.75E-10 2.54E-11 5.43E-10 4.69E-09
1.89E-09
res: 2.99E-09 6.02E-09 2.35E-09 2.52E-09 5.11E-09 5.48E-10 5.84E-09
ene: -7.88E-01 -4.03E-01 -3.84E-01 -3.73E-01 -3.56E-01 -3.52E-01 -3.01E-01
-2.42E-01
ene: -2.10E-01 3.25E-02 5.13E-02 1.34E-01 1.59E-01 1.91E-01 2.50E-01
res: 8.36E-14 3.23E-14 1.47E-13 1.93E-13 1.11E-13 1.75E-13 6.37E-14
6.75E-14
res: 4.08E-13 1.04E-14 1.35E-16 2.23E-15 1.65E-12 4.24E-15 6.64E-10
ene: -7.88E-01 -4.03E-01 -3.84E-01 -3.73E-01 -3.56E-01 -3.52E-01 -3.01E-01
-2.42E-01
ene: -2.10E-01 3.25E-02 5.13E-02 1.34E-01 1.59E-01 1.91E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3714
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8763E-01 -4.0348E-01 -3.8427E-01 -3.7267E-01 -3.5646E-01 -3.5241E-01
-3.0141E-01 -2.4161E-01 -2.0979E-01 3.2466E-02 5.1313E-02 1.3381E-01
1.5929E-01 1.9066E-01 2.5036E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.69E-09 3.10E-09 9.31E-10 1.64E-09 5.26E-11 1.14E-09 4.92E-09
4.43E-09
res: 1.98E-09 7.62E-10 6.40E-09 5.15E-09 1.03E-09 2.30E-09 2.09E-08
ene: -7.84E-01 -3.94E-01 -3.73E-01 -3.72E-01 -3.59E-01 -3.50E-01 -3.15E-01
-2.84E-01
ene: -1.99E-01 7.11E-02 8.51E-02 1.42E-01 1.93E-01 2.05E-01 2.41E-01
res: 7.08E-14 7.09E-14 1.43E-13 2.18E-13 1.48E-13 1.19E-13 4.10E-14
3.93E-14
res: 4.95E-13 9.32E-16 1.03E-12 1.05E-12 8.75E-14 3.62E-13 1.78E-10
ene: -7.84E-01 -3.94E-01 -3.73E-01 -3.72E-01 -3.59E-01 -3.50E-01 -3.15E-01
-2.84E-01
ene: -1.99E-01 7.11E-02 8.51E-02 1.42E-01 1.93E-01 2.05E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3720
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8387E-01 -3.9352E-01 -3.7330E-01 -3.7236E-01 -3.5864E-01 -3.5002E-01
-3.1484E-01 -2.8414E-01 -1.9934E-01 7.1069E-02 8.5145E-02 1.4174E-01
1.9258E-01 2.0489E-01 2.4120E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.60E-09 3.11E-09 8.31E-10 1.09E-09 6.03E-11 9.25E-10 5.73E-09
5.74E-09
res: 1.16E-09 3.83E-10 6.72E-09 5.39E-09 3.72E-10 2.66E-09 2.83E-08
ene: -7.83E-01 -3.90E-01 -3.73E-01 -3.71E-01 -3.59E-01 -3.43E-01 -3.16E-01
-3.04E-01
ene: -1.97E-01 7.89E-02 9.99E-02 1.56E-01 1.91E-01 2.08E-01 2.51E-01
res: 5.80E-14 4.47E-14 2.32E-13 1.34E-13 6.39E-14 1.25E-13 7.00E-15
1.26E-14
res: 1.18E-12 6.79E-16 4.09E-12 1.92E-11 1.88E-13 1.62E-11 2.19E-09
ene: -7.83E-01 -3.90E-01 -3.73E-01 -3.71E-01 -3.59E-01 -3.43E-01 -3.16E-01
-3.04E-01
ene: -1.97E-01 7.89E-02 9.99E-02 1.56E-01 1.91E-01 2.08E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3726
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8295E-01 -3.8975E-01 -3.7316E-01 -3.7054E-01 -3.5947E-01 -3.4256E-01
-3.1637E-01 -3.0395E-01 -1.9683E-01 7.8903E-02 9.9919E-02 1.5586E-01
1.9143E-01 2.0757E-01 2.5064E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.13E-09 2.48E-09 1.77E-09 7.79E-10 2.20E-11 5.08E-10 4.38E-09
5.12E-09
res: 2.35E-09 7.15E-09 5.17E-09 1.82E-09 1.33E-09 1.48E-09 3.34E-09
ene: -7.96E-01 -4.13E-01 -3.99E-01 -3.67E-01 -3.56E-01 -3.51E-01 -2.53E-01
-2.34E-01
ene: -2.12E-01 -2.72E-02 2.92E-02 8.04E-02 1.73E-01 1.91E-01 2.12E-01
res: 1.12E-13 7.82E-14 1.80E-13 8.74E-14 1.00E-13 9.26E-14 1.75E-13
1.46E-14
res: 5.52E-13 1.48E-15 5.23E-15 4.44E-16 3.22E-15 1.04E-14 3.78E-12
ene: -7.96E-01 -4.13E-01 -3.99E-01 -3.67E-01 -3.56E-01 -3.51E-01 -2.53E-01
-2.34E-01
ene: -2.12E-01 -2.72E-02 2.92E-02 8.04E-02 1.73E-01 1.91E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3732
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9619E-01 -4.1270E-01 -3.9874E-01 -3.6669E-01 -3.5572E-01 -3.5143E-01
-2.5289E-01 -2.3361E-01 -2.1186E-01 -2.7231E-02 2.9168E-02 8.0353E-02
1.7268E-01 1.9107E-01 2.1178E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.18E-09 2.66E-09 1.99E-09 8.68E-10 3.53E-11 6.11E-10 4.01E-09
4.13E-09
res: 3.25E-09 7.33E-09 3.20E-09 2.54E-09 4.90E-09 2.48E-10 2.66E-09
ene: -7.89E-01 -4.05E-01 -3.85E-01 -3.71E-01 -3.57E-01 -3.51E-01 -2.87E-01
-2.54E-01
ene: -2.13E-01 2.84E-02 4.90E-02 1.30E-01 1.77E-01 1.97E-01 2.43E-01
res: 9.99E-14 5.95E-14 1.72E-13 1.60E-13 1.63E-13 4.50E-14 6.09E-14
1.64E-13
res: 1.08E-13 3.26E-14 4.73E-15 6.09E-16 3.48E-11 7.30E-15 2.59E-12
ene: -7.89E-01 -4.05E-01 -3.85E-01 -3.71E-01 -3.57E-01 -3.51E-01 -2.87E-01
-2.54E-01
ene: -2.13E-01 2.84E-02 4.90E-02 1.30E-01 1.77E-01 1.97E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3738
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8866E-01 -4.0540E-01 -3.8456E-01 -3.7122E-01 -3.5735E-01 -3.5146E-01
-2.8674E-01 -2.5448E-01 -2.1262E-01 2.8354E-02 4.8985E-02 1.3042E-01
1.7660E-01 1.9670E-01 2.4311E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.76E-09 1.97E-09 1.90E-09 3.77E-10 1.85E-11 4.71E-10 6.52E-09
3.75E-09
res: 2.34E-09 6.63E-09 6.15E-09 1.22E-09 2.83E-09 1.11E-09 1.47E-09
ene: -8.04E-01 -4.14E-01 -4.10E-01 -3.59E-01 -3.55E-01 -3.52E-01 -2.57E-01
-2.01E-01
ene: -1.83E-01 -7.97E-02 1.35E-02 4.24E-02 1.55E-01 1.57E-01 2.76E-01
res: 1.51E-13 1.06E-13 6.45E-14 5.66E-14 9.13E-14 6.04E-14 4.33E-16
6.24E-13
res: 1.37E-12 3.75E-16 2.59E-15 8.85E-16 4.89E-15 4.16E-15 1.26E-12
ene: -8.04E-01 -4.14E-01 -4.10E-01 -3.59E-01 -3.55E-01 -3.52E-01 -2.57E-01
-2.01E-01
ene: -1.83E-01 -7.97E-02 1.35E-02 4.24E-02 1.55E-01 1.57E-01 2.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3744
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0440E-01 -4.1423E-01 -4.1002E-01 -3.5869E-01 -3.5499E-01 -3.5221E-01
-2.5747E-01 -2.0101E-01 -1.8262E-01 -7.9704E-02 1.3533E-02 4.2376E-02
1.5525E-01 1.5654E-01 2.7635E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3979E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.7752E-08 at reduced coord. 0.3250 0.6500 0.5313
ETOT 1 -77.993476320513 -7.799E+01 1.092E-05 1.420E-03 1.304E-04
1.304E-04
scprqt: <Vxc>= -1.5042554E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 3.71555E+00 3.27294E+00 2.75024E+00 2.75024E+00 1.92205E+00
6-10 : 1.83624E+00 1.76823E+00 1.76823E+00 1.42336E+00 1.39866E+00
11-15: 1.39103E+00 1.39103E+00 1.23046E+00 1.23046E+00 1.20790E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Simple mixing update:
residual square of the potential : 2.400131822805300E-004
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 5.22E-09 2.87E-09 2.69E-09 1.99E-10 2.28E-12 2.69E-10 6.69E-09
4.20E-09
res: 2.88E-09 5.97E-09 6.20E-09 1.18E-09 9.34E-10 3.60E-09 8.20E-10
ene: -8.07E-01 -4.14E-01 -4.13E-01 -3.56E-01 -3.55E-01 -3.53E-01 -2.64E-01
-1.84E-01
ene: -1.76E-01 -9.65E-02 1.00E-02 3.44E-02 1.49E-01 1.52E-01 3.03E-01
res: 2.71E-13 1.22E-14 8.34E-14 1.49E-14 6.38E-15 4.68E-15 2.18E-15
1.05E-13
res: 1.48E-12 3.89E-15 9.42E-15 7.14E-16 2.18E-16 6.51E-16 2.23E-13
ene: -8.07E-01 -4.14E-01 -4.13E-01 -3.56E-01 -3.55E-01 -3.53E-01 -2.64E-01
-1.84E-01
ene: -1.76E-01 -9.65E-02 1.00E-02 3.44E-02 1.49E-01 1.52E-01 3.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3750
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0655E-01 -4.1405E-01 -4.1258E-01 -3.5624E-01 -3.5487E-01 -3.5254E-01
-2.6377E-01 -1.8399E-01 -1.7563E-01 -9.6505E-02 1.0027E-02 3.4411E-02
1.4880E-01 1.5185E-01 3.0329E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 4.62E-09 3.31E-09 2.47E-09 9.38E-10 2.46E-12 2.89E-10 5.78E-09
5.24E-09
res: 2.70E-09 6.80E-09 5.43E-09 1.91E-09 2.08E-09 1.25E-09 2.57E-09
ene: -7.99E-01 -4.14E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.52E-01 -2.42E-01
-2.37E-01
ene: -2.00E-01 -4.59E-02 2.31E-02 6.54E-02 1.66E-01 1.78E-01 2.28E-01
res: 2.24E-13 1.84E-14 6.86E-14 4.62E-14 5.78E-15 6.89E-15 3.61E-15
6.37E-14
res: 4.81E-13 2.20E-15 3.00E-15 6.43E-17 1.58E-16 3.00E-16 1.03E-13
ene: -7.99E-01 -4.14E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.52E-01 -2.42E-01
-2.37E-01
ene: -2.00E-01 -4.59E-02 2.31E-02 6.54E-02 1.66E-01 1.78E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3756
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9934E-01 -4.1388E-01 -4.0321E-01 -3.6430E-01 -3.5541E-01 -3.5169E-01
-2.4217E-01 -2.3711E-01 -1.9956E-01 -4.5880E-02 2.3100E-02 6.5366E-02
1.6554E-01 1.7828E-01 2.2840E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 4.75E-09 3.00E-09 2.69E-09 8.34E-10 3.63E-12 2.85E-10 6.15E-09
4.72E-09
res: 3.43E-09 6.56E-09 5.67E-09 1.82E-09 2.45E-09 1.32E-09 1.98E-09
ene: -8.01E-01 -4.14E-01 -4.05E-01 -3.63E-01 -3.55E-01 -3.52E-01 -2.47E-01
-2.26E-01
ene: -1.96E-01 -5.53E-02 2.00E-02 5.79E-02 1.62E-01 1.72E-01 2.42E-01
res: 2.28E-13 8.92E-14 9.29E-14 2.67E-14 6.58E-15 6.56E-15 9.52E-15
4.19E-13
res: 9.74E-13 8.91E-16 2.49E-15 1.36E-16 2.82E-16 5.29E-15 6.42E-14
ene: -8.01E-01 -4.14E-01 -4.05E-01 -3.63E-01 -3.55E-01 -3.52E-01 -2.47E-01
-2.26E-01
ene: -1.96E-01 -5.53E-02 2.00E-02 5.79E-02 1.62E-01 1.72E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3762
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0097E-01 -4.1423E-01 -4.0537E-01 -3.6265E-01 -3.5537E-01 -3.5184E-01
-2.4687E-01 -2.2585E-01 -1.9585E-01 -5.5277E-02 2.0015E-02 5.7918E-02
1.6214E-01 1.7153E-01 2.4200E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.63E-09 4.17E-09 2.14E-09 1.22E-09 2.68E-12 3.38E-10 5.21E-09
2.21E-09
res: 3.78E-09 6.11E-09 3.01E-09 1.54E-09 5.03E-09 1.87E-10 2.24E-09
ene: -7.90E-01 -4.07E-01 -3.89E-01 -3.72E-01 -3.56E-01 -3.52E-01 -2.91E-01
-2.30E-01
ene: -2.16E-01 1.31E-02 4.44E-02 1.20E-01 1.64E-01 1.87E-01 2.35E-01
res: 1.67E-13 4.23E-14 4.46E-14 1.76E-13 6.09E-15 1.23E-14 1.18E-13
6.34E-14
res: 1.96E-13 1.21E-15 2.03E-15 7.40E-17 2.97E-13 1.66E-16 6.84E-13
ene: -7.90E-01 -4.07E-01 -3.89E-01 -3.72E-01 -3.56E-01 -3.52E-01 -2.91E-01
-2.30E-01
ene: -2.16E-01 1.31E-02 4.44E-02 1.20E-01 1.64E-01 1.87E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3768
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8995E-01 -4.0706E-01 -3.8879E-01 -3.7162E-01 -3.5607E-01 -3.5190E-01
-2.9104E-01 -2.3014E-01 -2.1587E-01 1.3140E-02 4.4402E-02 1.1976E-01
1.6425E-01 1.8748E-01 2.3489E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.78E-09 3.81E-09 2.36E-09 1.20E-09 6.27E-12 3.34E-10 5.20E-09
2.84E-09
res: 4.25E-09 6.51E-09 3.70E-09 2.00E-09 4.03E-09 3.98E-10 2.63E-09
ene: -7.92E-01 -4.09E-01 -3.91E-01 -3.70E-01 -3.56E-01 -3.52E-01 -2.79E-01
-2.28E-01
ene: -2.21E-01 2.46E-03 4.00E-02 1.08E-01 1.78E-01 1.85E-01 2.23E-01
res: 1.84E-13 7.14E-14 7.72E-14 1.44E-13 8.59E-15 9.99E-15 1.79E-13
2.35E-13
res: 1.44E-13 4.82E-15 2.77E-15 1.80E-16 3.56E-13 2.43E-16 9.86E-14
ene: -7.92E-01 -4.09E-01 -3.91E-01 -3.70E-01 -3.56E-01 -3.52E-01 -2.79E-01
-2.28E-01
ene: -2.21E-01 2.46E-03 4.00E-02 1.08E-01 1.78E-01 1.85E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3774
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9167E-01 -4.0920E-01 -3.9135E-01 -3.7025E-01 -3.5619E-01 -3.5154E-01
-2.7944E-01 -2.2829E-01 -2.2064E-01 2.4612E-03 3.9981E-02 1.0823E-01
1.7757E-01 1.8492E-01 2.2340E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.80E-09 3.30E-09 2.69E-09 1.19E-09 1.03E-11 3.39E-10 4.61E-09
4.21E-09
res: 4.57E-09 6.66E-09 4.09E-09 2.45E-09 6.72E-10 3.61E-09 2.29E-09
ene: -7.93E-01 -4.10E-01 -3.92E-01 -3.69E-01 -3.57E-01 -3.51E-01 -2.70E-01
-2.32E-01
ene: -2.23E-01 -1.66E-03 3.78E-02 1.03E-01 1.84E-01 1.90E-01 2.17E-01
res: 1.94E-13 7.83E-14 1.09E-13 9.36E-14 1.22E-14 7.74E-15 1.95E-13
4.71E-13
res: 7.92E-14 3.18E-15 2.82E-15 1.82E-16 2.53E-15 3.70E-13 7.23E-15
ene: -7.93E-01 -4.10E-01 -3.92E-01 -3.69E-01 -3.57E-01 -3.51E-01 -2.70E-01
-2.32E-01
ene: -2.23E-01 -1.66E-03 3.78E-02 1.03E-01 1.84E-01 1.90E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3780
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9264E-01 -4.1020E-01 -3.9243E-01 -3.6924E-01 -3.5651E-01 -3.5139E-01
-2.7002E-01 -2.3204E-01 -2.2329E-01 -1.6609E-03 3.7811E-02 1.0251E-01
1.8365E-01 1.9000E-01 2.1711E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.11E-09 4.80E-09 1.94E-09 1.37E-09 2.78E-12 3.33E-10 4.57E-09
1.93E-09
res: 3.43E-09 4.08E-09 6.40E-10 6.35E-09 2.01E-09 2.57E-10 2.76E-09
ene: -7.86E-01 -3.98E-01 -3.81E-01 -3.74E-01 -3.56E-01 -3.55E-01 -3.16E-01
-2.45E-01
ene: -2.04E-01 5.57E-02 5.90E-02 1.17E-01 1.82E-01 1.96E-01 2.14E-01
res: 1.40E-13 1.51E-14 4.65E-14 9.06E-14 6.47E-15 1.84E-14 6.22E-14
2.65E-14
res: 2.10E-13 7.00E-16 3.27E-16 2.10E-14 3.73E-15 1.66E-16 1.52E-13
ene: -7.86E-01 -3.98E-01 -3.81E-01 -3.74E-01 -3.56E-01 -3.55E-01 -3.16E-01
-2.45E-01
ene: -2.04E-01 5.57E-02 5.90E-02 1.17E-01 1.82E-01 1.96E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3786
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8562E-01 -3.9814E-01 -3.8076E-01 -3.7430E-01 -3.5636E-01 -3.5475E-01
-3.1598E-01 -2.4480E-01 -2.0383E-01 5.5685E-02 5.9027E-02 1.1730E-01
1.8185E-01 1.9615E-01 2.1409E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.02E-09 4.54E-09 2.14E-09 1.36E-09 8.09E-12 4.24E-10 4.67E-09
2.36E-09
res: 3.34E-09 4.70E-09 8.76E-10 5.89E-09 1.69E-09 1.85E-09 1.36E-09
ene: -7.86E-01 -3.98E-01 -3.80E-01 -3.74E-01 -3.57E-01 -3.54E-01 -3.14E-01
-2.50E-01
ene: -2.04E-01 5.68E-02 5.95E-02 1.23E-01 1.85E-01 1.86E-01 2.31E-01
res: 1.39E-13 4.07E-14 1.02E-13 1.06E-13 8.93E-15 3.31E-14 1.08E-13
1.08E-13
res: 3.14E-13 1.58E-14 5.43E-16 2.43E-13 7.12E-15 3.48E-15 3.40E-13
ene: -7.86E-01 -3.98E-01 -3.80E-01 -3.74E-01 -3.57E-01 -3.54E-01 -3.14E-01
-2.50E-01
ene: -2.04E-01 5.68E-02 5.95E-02 1.23E-01 1.85E-01 1.86E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3792
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8565E-01 -3.9837E-01 -3.7990E-01 -3.7401E-01 -3.5671E-01 -3.5416E-01
-3.1446E-01 -2.4954E-01 -2.0392E-01 5.6810E-02 5.9528E-02 1.2300E-01
1.8469E-01 1.8555E-01 2.3089E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.80E-09 4.02E-09 2.46E-09 1.33E-09 1.61E-11 6.33E-10 4.80E-09
3.70E-09
res: 3.11E-09 5.62E-09 1.45E-09 5.07E-09 3.01E-09 9.62E-10 1.33E-09
ene: -7.86E-01 -3.99E-01 -3.78E-01 -3.73E-01 -3.58E-01 -3.53E-01 -3.10E-01
-2.61E-01
ene: -2.04E-01 5.85E-02 6.06E-02 1.38E-01 1.76E-01 1.93E-01 2.54E-01
res: 1.44E-13 8.43E-14 1.53E-13 1.23E-13 1.52E-14 6.39E-14 1.47E-13
1.26E-13
res: 3.81E-13 3.26E-14 9.98E-16 2.29E-13 9.36E-15 6.60E-15 6.28E-11
ene: -7.86E-01 -3.99E-01 -3.78E-01 -3.73E-01 -3.58E-01 -3.53E-01 -3.10E-01
-2.61E-01
ene: -2.04E-01 5.85E-02 6.06E-02 1.38E-01 1.76E-01 1.93E-01 2.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3798
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8572E-01 -3.9881E-01 -3.7817E-01 -3.7330E-01 -3.5751E-01 -3.5272E-01
-3.0967E-01 -2.6138E-01 -2.0411E-01 5.8517E-02 6.0611E-02 1.3798E-01
1.7610E-01 1.9267E-01 2.5355E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.75E-09 3.89E-09 2.68E-09 1.31E-09 1.67E-11 7.99E-10 5.01E-09
5.13E-09
res: 2.86E-09 6.30E-09 1.85E-09 4.73E-09 4.33E-09 2.87E-10 2.91E-06
ene: -7.86E-01 -3.99E-01 -3.77E-01 -3.73E-01 -3.58E-01 -3.51E-01 -3.03E-01
-2.74E-01
ene: -2.04E-01 5.93E-02 6.14E-02 1.51E-01 1.75E-01 2.02E-01 2.57E-01
res: 1.65E-13 8.41E-14 1.25E-13 1.22E-13 2.23E-14 6.50E-14 1.38E-13
8.54E-14
res: 2.79E-13 5.19E-14 1.49E-15 7.24E-14 1.12E-13 3.21E-14 3.36E-06
ene: -7.86E-01 -3.99E-01 -3.77E-01 -3.73E-01 -3.58E-01 -3.51E-01 -3.03E-01
-2.74E-01
ene: -2.04E-01 5.93E-02 6.14E-02 1.51E-01 1.75E-01 2.02E-01 2.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3804
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8578E-01 -3.9910E-01 -3.7697E-01 -3.7268E-01 -3.5822E-01 -3.5146E-01
-3.0279E-01 -2.7372E-01 -2.0427E-01 5.9296E-02 6.1423E-02 1.5112E-01
1.7508E-01 2.0170E-01 2.5715E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.28E-09 4.19E-09 2.21E-09 1.27E-09 7.42E-12 3.92E-10 4.98E-09
2.54E-09
res: 3.40E-09 5.80E-09 2.15E-09 2.78E-09 5.62E-09 4.27E-10 1.53E-09
ene: -7.88E-01 -4.04E-01 -3.84E-01 -3.73E-01 -3.57E-01 -3.52E-01 -3.02E-01
-2.42E-01
ene: -2.10E-01 3.24E-02 5.13E-02 1.34E-01 1.59E-01 1.91E-01 2.50E-01
res: 1.56E-13 5.65E-14 7.82E-14 1.80E-13 8.97E-15 2.59E-14 1.54E-13
1.12E-13
res: 3.73E-13 2.84E-15 1.56E-15 1.26E-15 1.44E-13 1.13E-15 4.08E-12
ene: -7.88E-01 -4.04E-01 -3.84E-01 -3.73E-01 -3.57E-01 -3.52E-01 -3.02E-01
-2.42E-01
ene: -2.10E-01 3.24E-02 5.13E-02 1.34E-01 1.59E-01 1.91E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3810
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8782E-01 -4.0357E-01 -3.8436E-01 -3.7273E-01 -3.5652E-01 -3.5247E-01
-3.0151E-01 -2.4176E-01 -2.0996E-01 3.2381E-02 5.1265E-02 1.3377E-01
1.5922E-01 1.9064E-01 2.5033E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.39E-09 4.03E-09 1.35E-09 2.26E-09 1.72E-11 1.35E-09 5.05E-09
5.00E-09
res: 2.53E-09 5.05E-10 6.32E-09 5.34E-09 9.16E-10 2.32E-09 2.75E-09
ene: -7.84E-01 -3.94E-01 -3.73E-01 -3.72E-01 -3.59E-01 -3.50E-01 -3.15E-01
-2.84E-01
ene: -2.00E-01 7.10E-02 8.50E-02 1.42E-01 1.93E-01 2.05E-01 2.41E-01
res: 1.36E-13 1.12E-13 1.30E-13 1.78E-13 2.12E-14 1.01E-13 1.09E-13
7.67E-14
res: 4.99E-13 2.78E-16 4.65E-13 7.55E-13 2.42E-14 1.18E-13 1.03E-11
ene: -7.84E-01 -3.94E-01 -3.73E-01 -3.72E-01 -3.59E-01 -3.50E-01 -3.15E-01
-2.84E-01
ene: -2.00E-01 7.10E-02 8.50E-02 1.42E-01 1.93E-01 2.05E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3816
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8406E-01 -3.9362E-01 -3.7336E-01 -3.7245E-01 -3.5870E-01 -3.5010E-01
-3.1493E-01 -2.8427E-01 -1.9951E-01 7.1031E-02 8.5046E-02 1.4166E-01
1.9254E-01 2.0487E-01 2.4117E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.23E-09 4.11E-09 1.31E-09 1.53E-09 1.11E-11 1.27E-09 5.98E-09
5.94E-09
res: 1.73E-09 1.05E-10 6.61E-09 5.38E-09 2.32E-10 2.41E-09 2.25E-09
ene: -7.83E-01 -3.90E-01 -3.73E-01 -3.71E-01 -3.60E-01 -3.43E-01 -3.16E-01
-3.04E-01
ene: -1.97E-01 7.89E-02 9.98E-02 1.56E-01 1.91E-01 2.08E-01 2.51E-01
res: 1.23E-13 7.94E-14 2.29E-13 9.05E-14 1.75E-14 9.57E-14 2.07E-14
2.69E-14
res: 9.30E-13 1.53E-16 1.39E-12 3.19E-12 3.89E-14 2.50E-12 6.07E-10
ene: -7.83E-01 -3.90E-01 -3.73E-01 -3.71E-01 -3.60E-01 -3.43E-01 -3.16E-01
-3.04E-01
ene: -1.97E-01 7.89E-02 9.98E-02 1.56E-01 1.91E-01 2.08E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3822
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8315E-01 -3.8985E-01 -3.7323E-01 -3.7061E-01 -3.5952E-01 -3.4263E-01
-3.1648E-01 -3.0407E-01 -1.9700E-01 7.8868E-02 9.9812E-02 1.5578E-01
1.9140E-01 2.0753E-01 2.5062E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 4.31E-09 3.34E-09 2.54E-09 1.08E-09 4.91E-12 3.01E-10 5.03E-09
5.30E-09
res: 3.21E-09 6.68E-09 4.92E-09 2.11E-09 1.42E-09 1.39E-09 3.35E-09
ene: -7.96E-01 -4.13E-01 -3.99E-01 -3.67E-01 -3.56E-01 -3.51E-01 -2.53E-01
-2.34E-01
ene: -2.12E-01 -2.73E-02 2.91E-02 8.03E-02 1.73E-01 1.91E-01 2.12E-01
res: 2.06E-13 8.60E-14 8.84E-14 7.21E-14 7.47E-15 7.62E-15 3.01E-13
2.19E-14
res: 5.24E-13 1.82E-15 2.85E-15 2.98E-16 5.02E-16 5.31E-15 2.87E-13
ene: -7.96E-01 -4.13E-01 -3.99E-01 -3.67E-01 -3.56E-01 -3.51E-01 -2.53E-01
-2.34E-01
ene: -2.12E-01 -2.73E-02 2.91E-02 8.03E-02 1.73E-01 1.91E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3828
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9637E-01 -4.1280E-01 -3.9883E-01 -3.6675E-01 -3.5578E-01 -3.5149E-01
-2.5301E-01 -2.3375E-01 -2.1202E-01 -2.7323E-02 2.9104E-02 8.0334E-02
1.7266E-01 1.9105E-01 2.1171E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.06E-09 3.50E-09 2.77E-09 1.26E-09 1.46E-11 4.59E-10 4.52E-09
4.92E-09
res: 3.63E-09 6.76E-09 2.93E-09 2.87E-09 4.33E-09 1.31E-10 2.53E-09
ene: -7.89E-01 -4.05E-01 -3.85E-01 -3.71E-01 -3.57E-01 -3.52E-01 -2.87E-01
-2.55E-01
ene: -2.13E-01 2.83E-02 4.89E-02 1.30E-01 1.77E-01 1.97E-01 2.43E-01
res: 1.75E-13 9.30E-14 1.12E-13 1.10E-13 1.82E-14 1.36E-14 1.85E-13
2.23E-13
res: 1.53E-13 2.23E-14 2.31E-15 2.49E-16 9.97E-13 1.49E-15 2.84E-13
ene: -7.89E-01 -4.05E-01 -3.85E-01 -3.71E-01 -3.57E-01 -3.52E-01 -2.87E-01
-2.55E-01
ene: -2.13E-01 2.83E-02 4.89E-02 1.30E-01 1.77E-01 1.97E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3834
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8885E-01 -4.0550E-01 -3.8465E-01 -3.7129E-01 -3.5741E-01 -3.5151E-01
-2.8684E-01 -2.5462E-01 -2.1278E-01 2.8263E-02 4.8933E-02 1.3040E-01
1.7653E-01 1.9668E-01 2.4308E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 5.07E-09 2.84E-09 2.75E-09 4.89E-10 2.67E-12 2.76E-10 6.53E-09
4.43E-09
res: 3.30E-09 6.28E-09 6.05E-09 1.43E-09 3.21E-09 1.08E-09 1.22E-09
ene: -8.05E-01 -4.14E-01 -4.10E-01 -3.59E-01 -3.55E-01 -3.52E-01 -2.58E-01
-2.01E-01
ene: -1.83E-01 -7.98E-02 1.35E-02 4.24E-02 1.55E-01 1.57E-01 2.76E-01
res: 2.61E-13 9.00E-14 7.52E-14 2.01E-14 6.26E-15 5.39E-15 3.23E-15
6.77E-13
res: 1.18E-12 4.22E-16 9.31E-16 1.74E-16 6.61E-16 4.48E-15 5.20E-14
ene: -8.05E-01 -4.14E-01 -4.10E-01 -3.59E-01 -3.55E-01 -3.52E-01 -2.58E-01
-2.01E-01
ene: -1.83E-01 -7.98E-02 1.35E-02 4.24E-02 1.55E-01 1.57E-01 2.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3840
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0458E-01 -4.1432E-01 -4.1011E-01 -3.5875E-01 -3.5504E-01 -3.5227E-01
-2.5761E-01 -2.0115E-01 -1.8277E-01 -7.9796E-02 1.3466E-02 4.2361E-02
1.5521E-01 1.5652E-01 2.7629E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3979E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.7615E-08 at reduced coord. 0.3250 0.6500 0.5313
ETOT 2 -77.993476436332 -1.158E-07 3.360E-06 2.975E-04 1.267E-05
1.431E-04
scprqt: <Vxc>= -1.5040331E-01 hartree
At SCF step 2 vres2 = 2.98E-04 < tolvrs= 1.00E-03 =>converged.
forstrnps : usepaw= 0
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.66195031E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.66195031E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.04968961E-06 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is t1xo_DS2_TIM0_DEN
ioarr: data written to disk file t1xo_DS2_TIM0_DEN
Unit cell characteristics :
acell= 6.1414587538E+00 6.1414587538E+00 1.9666682221E+01
rprim= 1.0000000000E+00 -3.3358085155E-34 -1.1768550833E-49
-5.0000000000E-01 8.6602540378E-01 -2.5462864529E-49
6.1230317691E-17 1.0605402120E-16 1.0000000000E+00
ucvol= 6.4239893314E+02 Bohr^3
lengths= 6.1414587538E+00 6.1414587538E+00 1.9666682221E+01 Bohr
angles (23,13,12)= 90.00000000 90.00000000 120.00000000 degrees
Cartesian coordinates (bohr)
3.07072937689385E+00 1.77288643235816E+00 6.12262577701018E-01
9.25951712577708E-16 3.54577286471632E+00 6.16905061119116E-01
Cartesian forces (hart/bohr); max,rms= 1.43070E-04 8.26013E-05 (free atoms)
1.68372315960975E-53 5.17863126720651E-53 1.43069710410002E-04
-1.68372315960975E-53 -5.17863126720651E-53 -1.43069710410002E-04
fconv : at Broyd/MD step 0, gradients have not converged yet.
max grad (force/stress) = 6.6620E-03 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 1
------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= 6.1291845259E+00 6.1291845259E+00 1.9667301538E+01
rprim= 1.0000000000E+00 1.0027466291E-33 -1.1792118385E-49
-5.0000000000E-01 8.6602540378E-01 -2.5513856142E-49
6.1230317691E-17 1.0605402120E-16 1.0000000000E+00
ucvol= 6.3985387005E+02 Bohr^3
xred=
6.6666666667E-01 3.3333333333E-01 3.1139245579E-02
3.3333333333E-01 6.6666666667E-01 3.1360754421E-02
Cartesian coordinates (bohr)
3.06459226293913E+00 1.76934316796435E+00 6.12424932486834E-01
9.25944141605018E-16 3.53868633592870E+00 6.16781413668383E-01
Cartesian forces (hart/bohr); max,rms= 1.43070E-04 8.26013E-05 (free atoms)
1.68372315960975E-53 5.17863126720651E-53 1.43069710410002E-04
-1.68372315960975E-53 -5.17863126720651E-53 -1.43069710410002E-04
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
call getng diel
For input ecut= 1.387497E+01 best grid ngfft= 24 24 72
max ecut= 1.653428E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 97
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 128
ecut(hartree)= 45.000 => boxcut(ratio)= 2.15523
ewald : nr and ng are 3 and 36
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.23E-05 1.35E-05 3.18E-05 6.70E-04 3.14E-04 2.32E-04 5.61E-05
6.70E-05
res: 1.26E-05 1.55E-04 2.69E-04 2.43E-04 2.04E-04 2.10E-04 8.45E-05
ene: -8.41E-01 -4.52E-01 -4.51E-01 -3.93E-01 -3.92E-01 -3.88E-01 -2.92E-01
-2.19E-01
ene: -2.11E-01 -1.20E-01 7.99E-04 4.39E-02 1.51E-01 1.53E-01 2.76E-01
res: 2.60E-09 1.77E-07 3.55E-07 4.28E-08 1.46E-08 1.27E-08 6.54E-08
1.30E-08
res: 6.15E-08 6.54E-09 4.81E-09 1.86E-09 1.61E-09 2.93E-10 1.19E-08
ene: -8.41E-01 -4.52E-01 -4.51E-01 -3.93E-01 -3.92E-01 -3.88E-01 -2.92E-01
-2.19E-01
ene: -2.11E-01 -1.20E-01 7.97E-04 4.39E-02 1.51E-01 1.53E-01 2.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3846
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.4122E-01 -4.5236E-01 -4.5096E-01 -3.9290E-01 -3.9164E-01 -3.8770E-01
-2.9247E-01 -2.1873E-01 -2.1105E-01 -1.1988E-01 7.9739E-04 4.3945E-02
1.5148E-01 1.5271E-01 2.7646E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 9.70E-04 2.87E-04 5.31E-04 3.18E-02 2.24E-02 3.83E-03 3.36E-03
1.09E-02
res: 6.20E-04 2.07E-04 8.47E-03 6.83E-04 3.07E-03 8.24E-04 2.37E-02
ene: -8.34E-01 -4.52E-01 -4.42E-01 -4.00E-01 -3.92E-01 -3.87E-01 -2.72E-01
-2.71E-01
ene: -2.35E-01 -6.83E-02 1.19E-02 7.44E-02 1.67E-01 1.80E-01 2.03E-01
res: 2.48E-08 1.28E-05 3.08E-05 2.52E-07 4.01E-07 3.40E-04 3.58E-08
1.93E-05
res: 7.57E-07 3.71E-07 4.61E-07 1.78E-08 5.79E-09 5.88E-09 4.28E-07
ene: -8.34E-01 -4.52E-01 -4.42E-01 -4.00E-01 -3.92E-01 -3.87E-01 -2.72E-01
-2.71E-01
ene: -2.35E-01 -6.83E-02 1.19E-02 7.44E-02 1.67E-01 1.80E-01 2.03E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3852
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.3400E-01 -4.5170E-01 -4.4162E-01 -4.0050E-01 -3.9216E-01 -3.8712E-01
-2.7183E-01 -2.7143E-01 -2.3489E-01 -6.8298E-02 1.1902E-02 7.4357E-02
1.6730E-01 1.7976E-01 2.0310E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 6.48E-03 3.47E-03 1.72E-03 5.22E-02 6.32E-03 2.77E-02 6.08E-02
8.48E-03
res: 3.36E-02 2.01E-04 1.04E-02 3.20E-04 2.37E-04 2.83E-04 3.14E-02
ene: -8.36E-01 -4.52E-01 -4.44E-01 -3.99E-01 -3.92E-01 -3.87E-01 -2.76E-01
-2.60E-01
ene: -2.31E-01 -7.80E-02 9.29E-03 6.70E-02 1.64E-01 1.74E-01 2.16E-01
res: 1.74E-07 1.36E-04 7.15E-05 9.44E-07 4.63E-04 2.23E-06 3.00E-05
3.16E-06
res: 5.51E-05 1.78E-07 3.82E-07 4.64E-09 1.01E-06 1.47E-08 1.61E-05
ene: -8.36E-01 -4.52E-01 -4.44E-01 -3.99E-01 -3.92E-01 -3.87E-01 -2.76E-01
-2.60E-01
ene: -2.31E-01 -7.80E-02 9.29E-03 6.70E-02 1.64E-01 1.74E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3858
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.3563E-01 -4.5217E-01 -4.4376E-01 -3.9892E-01 -3.9212E-01 -3.8719E-01
-2.7634E-01 -2.6015E-01 -2.3116E-01 -7.7986E-02 9.2855E-03 6.7023E-02
1.6373E-01 1.7360E-01 2.1592E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.36E-05 4.12E-05 5.36E-06 2.05E-04 2.41E-05 1.40E-04 1.20E-04
1.56E-05
res: 3.54E-05 1.90E-04 1.27E-04 3.50E-04 2.99E-04 1.13E-04 2.25E-04
ene: -8.25E-01 -4.44E-01 -4.27E-01 -4.08E-01 -3.93E-01 -3.88E-01 -3.25E-01
-2.65E-01
ene: -2.47E-01 -8.65E-03 3.02E-02 1.23E-01 1.47E-01 1.88E-01 2.35E-01
res: 6.10E-10 3.06E-08 9.92E-08 3.34E-09 8.77E-10 2.05E-08 3.71E-09
2.94E-08
res: 2.01E-08 4.49E-09 2.65E-08 2.49E-09 8.62E-08 2.25E-09 1.57E-08
ene: -8.25E-01 -4.44E-01 -4.27E-01 -4.08E-01 -3.93E-01 -3.88E-01 -3.25E-01
-2.65E-01
ene: -2.47E-01 -8.65E-03 3.01E-02 1.23E-01 1.47E-01 1.88E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3864
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2461E-01 -4.4404E-01 -4.2733E-01 -4.0762E-01 -3.9280E-01 -3.8829E-01
-3.2522E-01 -2.6531E-01 -2.4659E-01 -8.6541E-03 3.0147E-02 1.2269E-01
1.4732E-01 1.8782E-01 2.3548E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.69E-03 2.07E-03 9.43E-04 3.90E-02 6.55E-02 2.78E-02 6.19E-02
2.21E-03
res: 6.79E-03 1.81E-02 2.30E-04 3.23E-03 3.93E-01 4.51E-03 8.94E-02
ene: -8.26E-01 -4.46E-01 -4.30E-01 -4.06E-01 -3.93E-01 -3.88E-01 -3.14E-01
-2.63E-01
ene: -2.51E-01 -1.91E-02 2.64E-02 1.16E-01 1.55E-01 1.86E-01 2.24E-01
res: 9.43E-09 1.30E-04 9.51E-05 1.43E-03 3.00E-07 4.80E-06 4.08E-04
2.62E-07
res: 8.95E-06 1.12E-05 4.01E-07 6.57E-07 1.29E-04 8.09E-07 7.68E-04
ene: -8.26E-01 -4.46E-01 -4.30E-01 -4.06E-01 -3.93E-01 -3.88E-01 -3.14E-01
-2.63E-01
ene: -2.51E-01 -1.91E-02 2.64E-02 1.16E-01 1.55E-01 1.86E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3870
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2634E-01 -4.4644E-01 -4.2981E-01 -4.0628E-01 -3.9292E-01 -3.8760E-01
-3.1374E-01 -2.6341E-01 -2.5116E-01 -1.9090E-02 2.6424E-02 1.1580E-01
1.5548E-01 1.8649E-01 2.2350E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 9.73E-05 4.02E-04 3.51E-05 3.03E-03 2.20E-03 1.30E-03 6.14E-04
1.59E-04
res: 1.04E-04 4.73E-04 2.12E-04 3.64E-04 1.56E-04 2.41E-03 6.40E-04
ene: -8.27E-01 -4.48E-01 -4.31E-01 -4.05E-01 -3.93E-01 -3.87E-01 -3.04E-01
-2.67E-01
ene: -2.54E-01 -2.30E-02 2.47E-02 1.11E-01 1.66E-01 1.86E-01 2.17E-01
res: 7.19E-10 1.56E-07 1.88E-06 3.26E-08 4.75E-09 1.63E-07 4.54E-08
6.89E-08
res: 2.34E-08 2.67E-07 2.08E-08 1.56E-08 8.15E-06 1.92E-09 8.88E-06
ene: -8.27E-01 -4.48E-01 -4.31E-01 -4.05E-01 -3.93E-01 -3.87E-01 -3.04E-01
-2.67E-01
ene: -2.54E-01 -2.30E-02 2.47E-02 1.11E-01 1.66E-01 1.86E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3876
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2730E-01 -4.4762E-01 -4.3083E-01 -4.0529E-01 -3.9322E-01 -3.8728E-01
-3.0437E-01 -2.6706E-01 -2.5371E-01 -2.3025E-02 2.4660E-02 1.1089E-01
1.6629E-01 1.8577E-01 2.1711E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.42E-06 8.34E-06 3.05E-06 1.51E-05 4.33E-06 1.02E-05 3.06E-05
3.00E-06
res: 2.23E-05 9.82E-05 7.33E-06 2.05E-04 2.63E-05 9.10E-05 1.83E-04
ene: -8.20E-01 -4.34E-01 -4.19E-01 -4.10E-01 -3.93E-01 -3.93E-01 -3.49E-01
-2.80E-01
ene: -2.35E-01 3.16E-02 4.26E-02 9.85E-02 1.78E-01 2.03E-01 2.23E-01
res: 6.97E-10 4.63E-10 1.95E-09 3.86E-09 6.23E-10 1.07E-08 1.66E-09
6.61E-10
res: 2.38E-09 4.06E-08 8.80E-11 3.52E-08 6.71E-09 1.82E-10 3.59E-08
ene: -8.20E-01 -4.34E-01 -4.19E-01 -4.10E-01 -3.93E-01 -3.93E-01 -3.49E-01
-2.80E-01
ene: -2.35E-01 3.16E-02 4.26E-02 9.85E-02 1.78E-01 2.03E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3882
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2029E-01 -4.3427E-01 -4.1941E-01 -4.1026E-01 -3.9309E-01 -3.9279E-01
-3.4934E-01 -2.7983E-01 -2.3509E-01 3.1604E-02 4.2601E-02 9.8521E-02
1.7775E-01 2.0271E-01 2.2340E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.05E-04 1.02E-05 5.53E-06 1.54E-03 4.56E-03 6.43E-05 3.07E-03
2.77E-04
res: 8.80E-05 1.08E-03 9.88E-05 2.59E-03 2.37E-04 1.67E-03 1.13E-02
ene: -8.20E-01 -4.35E-01 -4.18E-01 -4.10E-01 -3.93E-01 -3.92E-01 -3.48E-01
-2.84E-01
ene: -2.35E-01 3.32E-02 4.32E-02 1.04E-01 1.80E-01 1.93E-01 2.39E-01
res: 1.18E-08 9.62E-06 4.35E-06 8.07E-08 1.66E-08 2.83E-05 1.38E-08
1.35E-07
res: 2.83E-08 7.07E-06 7.61E-10 2.77E-06 7.90E-07 3.62E-06 3.52E-04
ene: -8.20E-01 -4.35E-01 -4.18E-01 -4.10E-01 -3.93E-01 -3.92E-01 -3.48E-01
-2.84E-01
ene: -2.35E-01 3.32E-02 4.32E-02 1.04E-01 1.80E-01 1.93E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3888
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2032E-01 -4.3474E-01 -4.1844E-01 -4.0997E-01 -3.9342E-01 -3.9202E-01
-3.4789E-01 -2.8448E-01 -2.3517E-01 3.3222E-02 4.3240E-02 1.0392E-01
1.8049E-01 1.9256E-01 2.3867E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 5.80E-04 4.55E-05 1.38E-05 8.69E-03 1.43E-02 4.53E-05 6.96E-03
7.53E-04
res: 1.38E-03 4.73E-03 8.77E-03 9.16E-02 2.28E-02 1.51E-03 6.78E-02
ene: -8.20E-01 -4.36E-01 -4.17E-01 -4.09E-01 -3.94E-01 -3.90E-01 -3.43E-01
-2.96E-01
ene: -2.35E-01 3.60E-02 4.47E-02 1.19E-01 1.82E-01 1.88E-01 2.55E-01
res: 2.94E-09 2.51E-05 1.42E-05 2.01E-07 2.07E-09 1.15E-04 1.46E-08
2.09E-07
res: 1.16E-08 5.50E-05 2.95E-09 2.40E-05 1.25E-06 5.17E-06 9.56E-03
ene: -8.20E-01 -4.36E-01 -4.17E-01 -4.09E-01 -3.94E-01 -3.90E-01 -3.43E-01
-2.96E-01
ene: -2.35E-01 3.60E-02 4.46E-02 1.19E-01 1.82E-01 1.88E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3894
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2039E-01 -4.3559E-01 -4.1660E-01 -4.0928E-01 -3.9419E-01 -3.9014E-01
-3.4331E-01 -2.9609E-01 -2.3535E-01 3.6028E-02 4.4650E-02 1.1858E-01
1.8221E-01 1.8830E-01 2.5521E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.22E-05 1.04E-04 4.45E-06 9.13E-04 1.52E-03 2.55E-04 1.12E-04
1.22E-04
res: 4.83E-05 1.89E-04 7.50E-05 1.23E-03 1.75E-03 9.49E-05 1.80E-03
ene: -8.20E-01 -4.36E-01 -4.15E-01 -4.09E-01 -3.95E-01 -3.88E-01 -3.37E-01
-3.08E-01
ene: -2.35E-01 3.76E-02 4.58E-02 1.34E-01 1.78E-01 1.97E-01 2.52E-01
res: 1.49E-09 1.05E-07 4.78E-07 3.70E-08 4.30E-09 3.64E-08 1.74E-09
7.74E-10
res: 8.71E-08 1.18E-07 8.42E-09 1.28E-07 1.89E-06 6.03E-07 5.91E-04
ene: -8.20E-01 -4.36E-01 -4.15E-01 -4.09E-01 -3.95E-01 -3.88E-01 -3.37E-01
-3.08E-01
ene: -2.35E-01 3.76E-02 4.58E-02 1.34E-01 1.78E-01 1.97E-01 2.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3900
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2045E-01 -4.3613E-01 -4.1539E-01 -4.0868E-01 -3.9487E-01 -3.8850E-01
-3.3669E-01 -3.0820E-01 -2.3549E-01 3.7617E-02 4.5751E-02 1.3365E-01
1.7787E-01 1.9748E-01 2.5150E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.73E-02 3.36E-04 6.98E-05 9.65E-03 1.81E-02 3.58E-04 9.89E-03
3.45E-02
res: 1.65E-03 1.87E-04 1.80E-02 6.82E-03 1.20E-01 5.67E-03 5.32E-02
ene: -8.22E-01 -4.40E-01 -4.23E-01 -4.09E-01 -3.93E-01 -3.89E-01 -3.35E-01
-2.77E-01
ene: -2.41E-01 1.03E-02 3.62E-02 1.22E-01 1.58E-01 1.89E-01 2.51E-01
res: 5.30E-07 4.07E-05 1.10E-05 3.26E-08 4.49E-08 1.09E-04 1.35E-04
2.16E-05
res: 1.14E-08 1.62E-06 3.75E-07 1.16E-05 4.84E-06 1.11E-05 5.00E-03
ene: -8.22E-01 -4.40E-01 -4.23E-01 -4.09E-01 -3.93E-01 -3.89E-01 -3.35E-01
-2.77E-01
ene: -2.41E-01 1.03E-02 3.62E-02 1.22E-01 1.58E-01 1.89E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3906
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2249E-01 -4.4037E-01 -4.2288E-01 -4.0871E-01 -3.9324E-01 -3.8934E-01
-3.3546E-01 -2.7677E-01 -2.4093E-01 1.0337E-02 3.6180E-02 1.2166E-01
1.5770E-01 1.8893E-01 2.5134E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.36E-03 9.72E-06 3.30E-02 2.28E-05 7.33E-03 2.42E-05 3.57E-02
5.29E-02
res: 2.50E-03 6.92E-03 2.11E-02 4.39E-01 2.94E-01 4.49E+00 6.98E+00
ene: -8.19E-01 -4.30E-01 -4.11E-01 -4.09E-01 -3.95E-01 -3.88E-01 -3.48E-01
-3.18E-01
ene: -2.31E-01 5.43E-02 6.12E-02 1.22E-01 1.85E-01 2.08E-01 2.43E-01
res: 5.43E-08 1.10E-04 4.23E-05 1.64E-03 1.12E-03 2.23E-04 1.37E-06
8.96E-05
res: 3.21E-08 9.11E-09 4.39E-05 6.19E-04 5.73E-04 5.42E-02 2.42E-01
ene: -8.19E-01 -4.30E-01 -4.11E-01 -4.09E-01 -3.95E-01 -3.88E-01 -3.48E-01
-3.18E-01
ene: -2.31E-01 5.43E-02 6.12E-02 1.22E-01 1.85E-01 2.08E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3912
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.1873E-01 -4.3045E-01 -4.1096E-01 -4.0937E-01 -3.9533E-01 -3.8798E-01
-3.4830E-01 -3.1849E-01 -2.3094E-01 5.4335E-02 6.1228E-02 1.2245E-01
1.8533E-01 2.0808E-01 2.4300E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.10E-03 3.33E-06 3.05E-02 2.07E-05 6.68E-04 6.84E-05 9.16E-03
2.48E-02
res: 8.88E-04 1.34E-04 2.99E-02 1.78E-01 2.41E-01 5.57E-01 1.60E-02
ene: -8.18E-01 -4.27E-01 -4.09E-01 -4.09E-01 -3.96E-01 -3.81E-01 -3.50E-01
-3.37E-01
ene: -2.29E-01 6.17E-02 7.47E-02 1.37E-01 1.82E-01 2.00E-01 2.61E-01
res: 8.62E-08 1.63E-05 2.22E-06 3.83E-08 2.50E-04 3.72E-06 6.40E-05
1.17E-04
res: 2.52E-07 2.99E-09 1.17E-04 3.72E-05 1.13E-03 2.00E-03 2.33E-02
ene: -8.18E-01 -4.27E-01 -4.09E-01 -4.09E-01 -3.96E-01 -3.81E-01 -3.50E-01
-3.37E-01
ene: -2.29E-01 6.17E-02 7.47E-02 1.36E-01 1.82E-01 2.00E-01 2.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3918
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.1782E-01 -4.2664E-01 -4.0948E-01 -4.0925E-01 -3.9613E-01 -3.8110E-01
-3.4995E-01 -3.3722E-01 -2.2854E-01 6.1653E-02 7.4737E-02 1.3650E-01
1.8189E-01 2.0006E-01 2.6061E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.09E-04 6.80E-05 9.53E-05 2.33E-03 1.20E-03 1.90E-03 7.83E-04
8.45E-05
res: 1.39E-04 2.87E-04 2.23E-04 4.14E-04 1.77E-04 3.01E-04 1.02E-03
ene: -8.31E-01 -4.50E-01 -4.37E-01 -4.03E-01 -3.93E-01 -3.87E-01 -2.87E-01
-2.64E-01
ene: -2.47E-01 -4.93E-02 1.71E-02 8.91E-02 1.75E-01 1.81E-01 1.98E-01
res: 1.38E-09 2.34E-06 4.76E-06 2.68E-08 1.86E-08 1.92E-07 2.45E-08
1.35E-09
res: 4.33E-09 2.90E-07 1.27E-08 6.10E-09 1.16E-10 2.66E-07 7.01E-08
ene: -8.31E-01 -4.50E-01 -4.37E-01 -4.03E-01 -3.93E-01 -3.87E-01 -2.87E-01
-2.64E-01
ene: -2.47E-01 -4.93E-02 1.71E-02 8.91E-02 1.75E-01 1.81E-01 1.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3924
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.3104E-01 -4.5042E-01 -4.3724E-01 -4.0287E-01 -3.9252E-01 -3.8709E-01
-2.8736E-01 -2.6375E-01 -2.4724E-01 -4.9252E-02 1.7053E-02 8.9103E-02
1.7469E-01 1.8133E-01 1.9765E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.96E-05 2.05E-04 1.02E-05 7.82E-04 1.62E-03 5.72E-04 2.69E-04
6.06E-04
res: 1.16E-04 2.15E-04 1.35E-04 3.69E-04 1.07E-03 1.27E-04 1.87E-03
ene: -8.24E-01 -4.43E-01 -4.23E-01 -4.07E-01 -3.94E-01 -3.88E-01 -3.21E-01
-2.89E-01
ene: -2.44E-01 7.18E-03 3.46E-02 1.36E-01 1.56E-01 1.98E-01 2.43E-01
res: 1.03E-09 9.59E-08 8.24E-07 1.06E-08 4.41E-09 7.17E-08 3.28E-08
1.10E-06
res: 8.95E-08 3.60E-07 2.95E-08 1.53E-07 1.90E-05 3.38E-08 8.27E-05
ene: -8.24E-01 -4.43E-01 -4.23E-01 -4.07E-01 -3.94E-01 -3.88E-01 -3.21E-01
-2.89E-01
ene: -2.44E-01 7.18E-03 3.46E-02 1.36E-01 1.56E-01 1.98E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3930
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.2351E-01 -4.4272E-01 -4.2303E-01 -4.0730E-01 -3.9409E-01 -3.8786E-01
-3.2107E-01 -2.8939E-01 -2.4363E-01 7.1800E-03 3.4569E-02 1.3565E-01
1.5565E-01 1.9758E-01 2.4285E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.25E-04 8.07E-05 7.33E-05 1.56E-03 8.03E-04 1.44E-03 2.22E-04
1.02E-04
res: 6.87E-05 1.67E-04 2.95E-04 2.64E-04 2.05E-04 2.28E-04 7.20E-06
ene: -8.39E-01 -4.52E-01 -4.48E-01 -3.95E-01 -3.92E-01 -3.87E-01 -2.87E-01
-2.36E-01
ene: -2.18E-01 -1.03E-01 3.72E-03 5.17E-02 1.56E-01 1.59E-01 2.50E-01
res: 7.94E-09 3.02E-06 1.79E-06 6.30E-08 3.85E-08 7.56E-08 1.02E-07
1.80E-07
res: 7.92E-08 6.87E-09 7.07E-09 2.74E-09 1.50E-09 4.19E-09 4.37E-09
ene: -8.39E-01 -4.52E-01 -4.48E-01 -3.95E-01 -3.92E-01 -3.87E-01 -2.87E-01
-2.36E-01
ene: -2.18E-01 -1.03E-01 3.72E-03 5.17E-02 1.56E-01 1.59E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3936
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.3924E-01 -4.5250E-01 -4.4849E-01 -3.9523E-01 -3.9180E-01 -3.8749E-01
-2.8662E-01 -2.3553E-01 -2.1816E-01 -1.0313E-01 3.7177E-03 5.1732E-02
1.5633E-01 1.5897E-01 2.4981E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4014E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 1.3412E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 1 -77.992197757173 -7.799E+01 2.418E-01 1.233E+02 1.524E-03
1.667E-03
scprqt: <Vxc>= -1.4744946E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 3.60440E+00 3.18083E+00 2.68720E+00 2.68720E+00 1.86478E+00
6-10 : 1.80032E+00 1.74406E+00 1.74406E+00 1.39054E+00 1.38473E+00
11-15: 1.37786E+00 1.37786E+00 1.22051E+00 1.22051E+00 1.19797E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Simple mixing update:
residual square of the potential : 71.8127166426729
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.43E-05 4.74E-06 3.37E-06 1.63E-06 9.47E-08 1.82E-05 6.39E-05
1.88E-05
res: 3.84E-06 1.39E-04 2.50E-04 2.47E-04 2.11E-04 1.93E-04 6.08E-06
ene: -8.03E-01 -4.12E-01 -4.10E-01 -3.54E-01 -3.52E-01 -3.50E-01 -2.60E-01
-1.79E-01
ene: -1.71E-01 -9.20E-02 1.47E-02 3.79E-02 1.52E-01 1.56E-01 3.07E-01
res: 7.14E-10 3.01E-11 2.83E-10 2.22E-10 1.12E-10 9.51E-10 9.97E-11
3.85E-10
res: 5.12E-09 2.10E-09 3.42E-09 4.32E-09 4.28E-11 1.13E-10 3.41E-08
ene: -8.03E-01 -4.12E-01 -4.10E-01 -3.54E-01 -3.52E-01 -3.50E-01 -2.60E-01
-1.79E-01
ene: -1.71E-01 -9.20E-02 1.47E-02 3.79E-02 1.52E-01 1.56E-01 3.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3942
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0339E-01 -4.1189E-01 -4.1039E-01 -3.5354E-01 -3.5215E-01 -3.4979E-01
-2.6040E-01 -1.7933E-01 -1.7083E-01 -9.1951E-02 1.4680E-02 3.7900E-02
1.5219E-01 1.5590E-01 3.0735E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.26E-05 8.72E-06 3.44E-06 6.83E-06 1.56E-07 1.86E-05 5.24E-05
3.33E-05
res: 4.05E-06 1.68E-04 2.10E-04 2.82E-04 1.62E-04 2.54E-04 5.79E-05
ene: -7.96E-01 -4.12E-01 -4.01E-01 -3.62E-01 -3.53E-01 -3.49E-01 -2.38E-01
-2.33E-01
ene: -1.95E-01 -4.11E-02 2.77E-02 6.90E-02 1.69E-01 1.82E-01 2.33E-01
res: 5.21E-10 9.14E-11 7.84E-10 8.84E-10 2.15E-10 8.07E-10 1.16E-10
1.77E-10
res: 1.66E-09 1.51E-09 2.67E-09 7.14E-09 2.11E-10 1.26E-10 5.09E-09
ene: -7.96E-01 -4.12E-01 -4.01E-01 -3.62E-01 -3.53E-01 -3.49E-01 -2.38E-01
-2.33E-01
ene: -1.95E-01 -4.11E-02 2.77E-02 6.90E-02 1.69E-01 1.82E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3948
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9602E-01 -4.1178E-01 -4.0091E-01 -3.6170E-01 -3.5269E-01 -3.4891E-01
-2.3846E-01 -2.3314E-01 -1.9518E-01 -4.1117E-02 2.7700E-02 6.9002E-02
1.6948E-01 1.8184E-01 2.3282E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.30E-05 7.63E-06 3.58E-06 6.18E-06 2.06E-07 1.88E-05 5.53E-05
2.91E-05
res: 7.82E-06 1.64E-04 2.21E-04 2.76E-04 1.70E-04 2.25E-04 1.54E-05
ene: -7.98E-01 -4.12E-01 -4.03E-01 -3.60E-01 -3.53E-01 -3.49E-01 -2.43E-01
-2.22E-01
ene: -1.91E-01 -5.05E-02 2.46E-02 6.15E-02 1.66E-01 1.75E-01 2.46E-01
res: 5.31E-10 3.72E-10 3.98E-10 5.85E-10 4.95E-10 7.91E-10 4.78E-11
1.29E-09
res: 2.66E-09 1.68E-09 2.48E-09 6.52E-09 1.63E-10 7.84E-11 3.47E-09
ene: -7.98E-01 -4.12E-01 -4.03E-01 -3.60E-01 -3.53E-01 -3.49E-01 -2.43E-01
-2.22E-01
ene: -1.91E-01 -5.05E-02 2.46E-02 6.15E-02 1.66E-01 1.75E-01 2.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3954
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9768E-01 -4.1212E-01 -4.0310E-01 -3.6003E-01 -3.5265E-01 -3.4907E-01
-2.4324E-01 -2.2173E-01 -1.9142E-01 -5.0520E-02 2.4639E-02 6.1524E-02
1.6611E-01 1.7506E-01 2.4630E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 9.79E-06 1.29E-05 3.15E-06 9.11E-06 2.16E-07 1.59E-05 3.85E-05
3.42E-06
res: 3.32E-05 1.63E-04 1.03E-04 4.10E-04 4.27E-04 8.36E-05 2.34E-04
ene: -7.86E-01 -4.05E-01 -3.86E-01 -3.69E-01 -3.53E-01 -3.49E-01 -2.88E-01
-2.26E-01
ene: -2.12E-01 1.80E-02 4.86E-02 1.24E-01 1.69E-01 1.92E-01 2.39E-01
res: 4.69E-10 3.31E-10 1.01E-09 5.59E-09 2.21E-10 4.64E-10 8.27E-10
9.17E-11
res: 8.81E-09 4.53E-10 2.26E-08 2.91E-08 3.65E-08 4.47E-10 5.00E-09
ene: -7.86E-01 -4.05E-01 -3.86E-01 -3.69E-01 -3.53E-01 -3.49E-01 -2.88E-01
-2.26E-01
ene: -2.12E-01 1.80E-02 4.86E-02 1.24E-01 1.69E-01 1.92E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3960
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8642E-01 -4.0498E-01 -3.8633E-01 -3.6911E-01 -3.5337E-01 -3.4909E-01
-2.8776E-01 -2.2623E-01 -2.1169E-01 1.7964E-02 4.8643E-02 1.2364E-01
1.6901E-01 1.9157E-01 2.3880E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.02E-05 1.16E-05 3.64E-06 8.79E-06 3.53E-07 1.69E-05 3.60E-05
6.97E-06
res: 3.66E-05 1.74E-04 1.37E-04 3.36E-04 1.85E-04 1.07E-04 2.44E-04
ene: -7.88E-01 -4.07E-01 -3.89E-01 -3.68E-01 -3.53E-01 -3.49E-01 -2.76E-01
-2.24E-01
ene: -2.17E-01 7.33E-03 4.43E-02 1.12E-01 1.82E-01 1.89E-01 2.27E-01
res: 4.57E-10 3.91E-10 1.46E-09 6.66E-09 9.61E-10 5.83E-10 9.54E-10
9.22E-10
res: 3.48E-09 2.72E-09 1.77E-08 2.17E-08 1.97E-08 2.65E-10 5.89E-09
ene: -7.88E-01 -4.07E-01 -3.89E-01 -3.68E-01 -3.53E-01 -3.49E-01 -2.76E-01
-2.24E-01
ene: -2.17E-01 7.33E-03 4.43E-02 1.12E-01 1.82E-01 1.89E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3966
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8818E-01 -4.0712E-01 -3.8892E-01 -3.6773E-01 -3.5349E-01 -3.4874E-01
-2.7600E-01 -2.2436E-01 -2.1655E-01 7.3298E-03 4.4338E-02 1.1206E-01
1.8219E-01 1.8890E-01 2.2732E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.03E-05 1.01E-05 4.19E-06 7.74E-06 5.54E-07 1.74E-05 3.01E-05
1.51E-05
res: 3.89E-05 1.84E-04 1.55E-04 3.18E-04 7.80E-05 1.20E-04 2.43E-04
ene: -7.89E-01 -4.08E-01 -3.90E-01 -3.67E-01 -3.54E-01 -3.49E-01 -2.66E-01
-2.28E-01
ene: -2.19E-01 3.27E-03 4.22E-02 1.06E-01 1.88E-01 1.95E-01 2.21E-01
res: 4.71E-10 5.08E-10 3.56E-10 1.95E-09 1.39E-09 5.99E-10 5.65E-10
1.23E-09
res: 1.16E-09 6.27E-10 1.05E-08 2.01E-08 1.65E-10 1.57E-08 1.11E-08
ene: -7.89E-01 -4.08E-01 -3.90E-01 -3.67E-01 -3.54E-01 -3.49E-01 -2.66E-01
-2.28E-01
ene: -2.19E-01 3.27E-03 4.22E-02 1.06E-01 1.88E-01 1.95E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3972
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8916E-01 -4.0812E-01 -3.9002E-01 -3.6671E-01 -3.5381E-01 -3.4859E-01
-2.6644E-01 -2.2820E-01 -2.1925E-01 3.2698E-03 4.2229E-02 1.0634E-01
1.8760E-01 1.9462E-01 2.2092E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 7.90E-06 1.29E-05 2.66E-06 1.33E-05 2.37E-07 1.03E-05 3.83E-05
2.90E-06
res: 2.65E-05 8.49E-05 7.94E-06 1.57E-04 2.89E-05 8.40E-05 1.31E-04
ene: -7.82E-01 -3.96E-01 -3.78E-01 -3.72E-01 -3.54E-01 -3.52E-01 -3.13E-01
-2.41E-01
ene: -1.99E-01 6.04E-02 6.28E-02 1.22E-01 1.87E-01 2.00E-01 2.18E-01
res: 4.38E-10 7.59E-10 7.69E-10 2.66E-09 2.31E-10 1.39E-09 1.29E-09
4.42E-11
res: 3.78E-09 4.39E-08 2.07E-10 3.89E-08 5.51E-09 2.11E-09 1.32E-08
ene: -7.82E-01 -3.96E-01 -3.78E-01 -3.72E-01 -3.54E-01 -3.52E-01 -3.13E-01
-2.41E-01
ene: -1.99E-01 6.04E-02 6.28E-02 1.22E-01 1.87E-01 2.00E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3978
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8199E-01 -3.9604E-01 -3.7820E-01 -3.7182E-01 -3.5367E-01 -3.5190E-01
-3.1305E-01 -2.4110E-01 -1.9939E-01 6.0384E-02 6.2820E-02 1.2246E-01
1.8666E-01 2.0030E-01 2.1833E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 8.09E-06 1.19E-05 3.54E-06 1.27E-05 5.98E-07 1.13E-05 3.83E-05
5.55E-06
res: 2.59E-05 9.78E-05 1.37E-05 1.51E-04 3.13E-05 1.22E-04 1.08E-04
ene: -7.82E-01 -3.96E-01 -3.77E-01 -3.72E-01 -3.54E-01 -3.51E-01 -3.11E-01
-2.46E-01
ene: -1.99E-01 6.17E-02 6.34E-02 1.28E-01 1.89E-01 1.90E-01 2.35E-01
res: 5.82E-10 1.07E-09 1.27E-09 3.22E-09 1.05E-09 1.57E-09 1.62E-09
4.82E-10
res: 5.18E-09 1.25E-08 4.73E-09 6.10E-08 4.29E-09 9.56E-09 6.54E-08
ene: -7.82E-01 -3.96E-01 -3.77E-01 -3.72E-01 -3.54E-01 -3.51E-01 -3.11E-01
-2.46E-01
ene: -1.99E-01 6.16E-02 6.34E-02 1.28E-01 1.89E-01 1.90E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3984
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8202E-01 -3.9626E-01 -3.7734E-01 -3.7152E-01 -3.5401E-01 -3.5131E-01
-3.1150E-01 -2.4592E-01 -1.9948E-01 6.1646E-02 6.3374E-02 1.2807E-01
1.8940E-01 1.8975E-01 2.3515E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 9.73E-06 9.80E-06 4.26E-06 1.11E-05 1.52E-06 1.35E-05 3.74E-05
1.39E-05
res: 2.40E-05 1.27E-04 2.93E-05 1.32E-04 2.05E-04 4.02E-05 1.57E-04
ene: -7.82E-01 -3.97E-01 -3.76E-01 -3.71E-01 -3.55E-01 -3.50E-01 -3.07E-01
-2.58E-01
ene: -2.00E-01 6.36E-02 6.46E-02 1.43E-01 1.80E-01 1.97E-01 2.58E-01
res: 2.23E-09 1.70E-09 1.39E-09 4.00E-09 2.96E-09 1.70E-09 2.82E-09
1.42E-09
res: 7.00E-09 1.80E-08 1.00E-08 1.07E-07 6.39E-08 2.33E-09 2.47E-06
ene: -7.82E-01 -3.97E-01 -3.76E-01 -3.71E-01 -3.55E-01 -3.50E-01 -3.07E-01
-2.58E-01
ene: -2.00E-01 6.36E-02 6.46E-02 1.43E-01 1.80E-01 1.97E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3990
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8209E-01 -3.9668E-01 -3.7560E-01 -3.7081E-01 -3.5483E-01 -3.4987E-01
-3.0665E-01 -2.5794E-01 -1.9968E-01 6.3556E-02 6.4604E-02 1.4289E-01
1.8030E-01 1.9722E-01 2.5792E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.16E-05 8.44E-06 4.22E-06 9.17E-06 2.40E-06 1.51E-05 3.41E-05
2.46E-05
res: 2.12E-05 1.44E-04 4.80E-05 1.37E-04 2.74E-04 5.28E-05 1.73E-04
ene: -7.82E-01 -3.97E-01 -3.74E-01 -3.70E-01 -3.56E-01 -3.49E-01 -3.00E-01
-2.70E-01
ene: -2.00E-01 6.45E-02 6.55E-02 1.56E-01 1.79E-01 2.06E-01 2.62E-01
res: 3.41E-09 7.30E-10 6.14E-10 4.07E-09 5.74E-09 9.66E-10 1.82E-09
9.32E-10
res: 6.29E-09 8.47E-09 1.94E-08 5.09E-08 6.91E-08 6.09E-09 5.98E-06
ene: -7.82E-01 -3.97E-01 -3.74E-01 -3.70E-01 -3.56E-01 -3.49E-01 -3.00E-01
-2.70E-01
ene: -2.00E-01 6.45E-02 6.55E-02 1.56E-01 1.79E-01 2.06E-01 2.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3996
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8215E-01 -3.9695E-01 -3.7439E-01 -3.7017E-01 -3.5555E-01 -3.4861E-01
-2.9966E-01 -2.7048E-01 -1.9985E-01 6.4451E-02 6.5511E-02 1.5588E-01
1.7939E-01 2.0608E-01 2.6182E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 9.42E-06 1.26E-05 3.56E-06 1.05E-05 4.70E-07 1.45E-05 3.86E-05
6.06E-06
res: 2.93E-05 1.52E-04 6.38E-05 1.93E-04 3.74E-04 5.86E-05 2.13E-04
ene: -7.84E-01 -4.01E-01 -3.82E-01 -3.70E-01 -3.54E-01 -3.50E-01 -2.98E-01
-2.38E-01
ene: -2.06E-01 3.73E-02 5.54E-02 1.38E-01 1.64E-01 1.95E-01 2.54E-01
res: 5.80E-10 8.00E-10 1.39E-09 6.61E-09 1.40E-09 1.24E-09 2.05E-09
6.88E-10
res: 1.20E-08 2.02E-09 1.56E-08 7.86E-09 8.51E-08 3.51E-10 4.58E-07
ene: -7.84E-01 -4.01E-01 -3.82E-01 -3.70E-01 -3.54E-01 -3.50E-01 -2.98E-01
-2.38E-01
ene: -2.06E-01 3.73E-02 5.54E-02 1.38E-01 1.64E-01 1.95E-01 2.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4002
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8424E-01 -4.0148E-01 -3.8185E-01 -3.7024E-01 -3.5383E-01 -3.4964E-01
-2.9837E-01 -2.3802E-01 -2.0565E-01 3.7273E-02 5.5351E-02 1.3803E-01
1.6385E-01 1.9495E-01 2.5427E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.02E-05 5.42E-06 2.77E-06 9.49E-06 4.48E-06 1.29E-05 3.59E-05
2.41E-05
res: 1.55E-05 1.02E-05 1.16E-04 2.34E-04 2.79E-05 2.08E-04 5.73E-03
ene: -7.80E-01 -3.91E-01 -3.71E-01 -3.70E-01 -3.56E-01 -3.47E-01 -3.12E-01
-2.81E-01
ene: -1.95E-01 7.49E-02 9.05E-02 1.47E-01 1.97E-01 2.09E-01 2.46E-01
res: 3.94E-09 9.54E-10 4.47E-09 6.27E-10 4.22E-09 5.43E-09 1.98E-09
1.68E-09
res: 3.29E-09 3.38E-10 2.09E-07 2.31E-07 8.47E-09 4.62E-05 3.98E-04
ene: -7.80E-01 -3.91E-01 -3.71E-01 -3.70E-01 -3.56E-01 -3.47E-01 -3.12E-01
-2.81E-01
ene: -1.95E-01 7.49E-02 9.05E-02 1.47E-01 1.97E-01 2.09E-01 2.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4008
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8039E-01 -3.9141E-01 -3.7087E-01 -3.6980E-01 -3.5604E-01 -3.4719E-01
-3.1203E-01 -2.8114E-01 -1.9498E-01 7.4863E-02 9.0463E-02 1.4666E-01
1.9709E-01 2.0924E-01 2.4574E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.07E-05 1.53E-06 1.29E-06 5.64E-06 7.02E-06 6.19E-06 3.36E-05
3.26E-05
res: 7.06E-06 2.36E-06 1.38E-04 3.18E-04 1.38E-05 5.66E-05 1.17E-04
ene: -7.79E-01 -3.88E-01 -3.71E-01 -3.68E-01 -3.57E-01 -3.40E-01 -3.14E-01
-3.01E-01
ene: -1.92E-01 8.27E-02 1.05E-01 1.61E-01 1.96E-01 2.12E-01 2.55E-01
res: 3.28E-09 1.84E-10 1.48E-09 7.38E-10 2.89E-09 7.29E-09 3.13E-10
7.04E-10
res: 1.45E-09 6.71E-11 6.24E-08 1.38E-07 1.85E-08 4.89E-08 1.07E-05
ene: -7.79E-01 -3.88E-01 -3.71E-01 -3.68E-01 -3.57E-01 -3.40E-01 -3.14E-01
-3.01E-01
ene: -1.92E-01 8.27E-02 1.05E-01 1.61E-01 1.96E-01 2.12E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4014
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.7946E-01 -3.8759E-01 -3.7073E-01 -3.6794E-01 -3.5688E-01 -3.3952E-01
-3.1376E-01 -3.0119E-01 -1.9241E-01 8.2658E-02 1.0546E-01 1.6083E-01
1.9574E-01 2.1244E-01 2.5504E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.17E-05 9.72E-06 3.65E-06 7.46E-06 2.75E-07 1.82E-05 3.24E-05
4.69E-05
res: 7.77E-06 1.75E-04 1.88E-04 2.95E-04 1.43E-04 1.99E-04 3.17E-04
ene: -7.93E-01 -4.11E-01 -3.96E-01 -3.64E-01 -3.53E-01 -3.49E-01 -2.49E-01
-2.30E-01
ene: -2.08E-01 -2.25E-02 3.36E-02 8.40E-02 1.77E-01 1.95E-01 2.16E-01
res: 4.67E-10 3.69E-10 6.52E-10 1.26E-09 6.28E-10 7.32E-10 7.44E-10
3.44E-10
res: 1.36E-09 2.22E-09 4.90E-09 1.02E-08 3.80E-11 4.77E-09 7.83E-09
ene: -7.93E-01 -4.11E-01 -3.96E-01 -3.64E-01 -3.53E-01 -3.49E-01 -2.49E-01
-2.30E-01
ene: -2.08E-01 -2.25E-02 3.36E-02 8.40E-02 1.77E-01 1.95E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4020
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.9299E-01 -4.1071E-01 -3.9649E-01 -3.6419E-01 -3.5307E-01 -3.4870E-01
-2.4923E-01 -2.2990E-01 -2.0784E-01 -2.2502E-02 3.3643E-02 8.4039E-02
1.7658E-01 1.9474E-01 2.1619E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 9.07E-06 9.63E-06 4.66E-06 8.14E-06 9.24E-07 1.63E-05 2.88E-05
2.16E-05
res: 2.97E-05 1.86E-04 1.11E-04 4.38E-04 3.39E-04 9.28E-05 2.60E-04
ene: -7.85E-01 -4.03E-01 -3.82E-01 -3.69E-01 -3.55E-01 -3.49E-01 -2.83E-01
-2.51E-01
ene: -2.09E-01 3.33E-02 5.32E-02 1.34E-01 1.81E-01 2.01E-01 2.47E-01
res: 5.74E-10 6.65E-10 1.40E-10 3.58E-09 2.82E-09 3.56E-10 5.11E-10
7.89E-10
res: 3.51E-09 1.41E-09 2.09E-08 1.75E-08 9.10E-09 2.15E-09 1.37E-07
ene: -7.85E-01 -4.03E-01 -3.82E-01 -3.69E-01 -3.55E-01 -3.49E-01 -2.83E-01
-2.51E-01
ene: -2.09E-01 3.33E-02 5.32E-02 1.34E-01 1.81E-01 2.01E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4026
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.8529E-01 -4.0339E-01 -3.8215E-01 -3.6877E-01 -3.5473E-01 -3.4870E-01
-2.8348E-01 -2.5112E-01 -2.0853E-01 3.3331E-02 5.3168E-02 1.3442E-01
1.8128E-01 2.0077E-01 2.4704E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.39E-05 5.82E-06 3.47E-06 3.82E-06 1.27E-07 1.87E-05 6.06E-05
2.51E-05
res: 6.39E-06 1.49E-04 2.41E-04 2.58E-04 1.85E-04 2.15E-04 8.76E-06
ene: -8.01E-01 -4.12E-01 -4.08E-01 -3.56E-01 -3.52E-01 -3.50E-01 -2.54E-01
-1.97E-01
ene: -1.78E-01 -7.51E-02 1.81E-02 4.59E-02 1.59E-01 1.60E-01 2.80E-01
res: 6.69E-10 2.46E-10 2.09E-10 3.19E-10 2.36E-10 8.64E-10 3.56E-10
1.84E-09
res: 3.50E-09 1.19E-09 2.92E-09 5.05E-09 1.36E-10 1.58E-10 4.61E-09
ene: -8.01E-01 -4.12E-01 -4.08E-01 -3.56E-01 -3.52E-01 -3.50E-01 -2.54E-01
-1.97E-01
ene: -1.78E-01 -7.51E-02 1.81E-02 4.59E-02 1.59E-01 1.60E-01 2.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4032
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-8.0137E-01 -4.1218E-01 -4.0789E-01 -3.5608E-01 -3.5232E-01 -3.4951E-01
-2.5415E-01 -1.9673E-01 -1.7811E-01 -7.5132E-02 1.8116E-02 4.5891E-02
1.5922E-01 1.5996E-01 2.8044E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3974E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.8444E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 2 -77.993428010310 -1.230E-03 3.983E-04 8.292E-01 1.621E-03
4.521E-05
scprqt: <Vxc>= -1.5080552E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.984 0.164E-01
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.21E-05 2.24E-06 1.96E-06 2.40E-07 1.14E-08 4.89E-07 9.78E-06
5.47E-06
res: 2.59E-06 1.01E-05 6.90E-06 1.75E-06 1.73E-06 4.97E-06 2.09E-06
ene: -8.11E-01 -4.17E-01 -4.15E-01 -3.57E-01 -3.56E-01 -3.54E-01 -2.67E-01
-1.86E-01
ene: -1.78E-01 -9.71E-02 9.21E-03 3.46E-02 1.49E-01 1.52E-01 3.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4038
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1125E-01 -4.1666E-01 -4.1517E-01 -3.5743E-01 -3.5600E-01 -3.5354E-01
-2.6722E-01 -1.8643E-01 -1.7835E-01 -9.7094E-02 9.2059E-03 3.4611E-02
1.4891E-01 1.5166E-01 3.0455E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.08E-05 3.23E-06 1.81E-06 1.08E-06 1.36E-08 5.38E-07 8.27E-06
7.88E-06
res: 2.63E-06 1.01E-05 6.35E-06 2.61E-06 2.76E-06 2.14E-06 5.56E-06
ene: -8.04E-01 -4.17E-01 -4.06E-01 -3.66E-01 -3.57E-01 -3.53E-01 -2.45E-01
-2.39E-01
ene: -2.02E-01 -4.66E-02 2.24E-02 6.56E-02 1.66E-01 1.79E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4044
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0402E-01 -4.1653E-01 -4.0569E-01 -3.6573E-01 -3.5654E-01 -3.5270E-01
-2.4549E-01 -2.3914E-01 -2.0236E-01 -4.6611E-02 2.2438E-02 6.5633E-02
1.6564E-01 1.7851E-01 2.2911E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.11E-05 2.68E-06 2.07E-06 9.68E-07 1.45E-08 5.27E-07 8.59E-06
6.71E-06
res: 4.12E-06 9.51E-06 6.53E-06 2.44E-06 3.30E-06 2.21E-06 4.40E-06
ene: -8.06E-01 -4.17E-01 -4.08E-01 -3.64E-01 -3.57E-01 -3.53E-01 -2.50E-01
-2.28E-01
ene: -1.99E-01 -5.60E-02 1.93E-02 5.82E-02 1.62E-01 1.72E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4050
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0566E-01 -4.1687E-01 -4.0788E-01 -3.6404E-01 -3.5650E-01 -3.5284E-01
-2.5020E-01 -2.2792E-01 -1.9862E-01 -5.6048E-02 1.9307E-02 5.8159E-02
1.6217E-01 1.7170E-01 2.4287E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 8.52E-06 5.11E-06 1.63E-06 1.35E-06 1.63E-08 6.79E-07 7.60E-06
1.99E-06
res: 5.26E-06 9.42E-06 4.27E-06 2.03E-06 8.79E-06 3.16E-07 3.55E-06
ene: -7.95E-01 -4.10E-01 -3.91E-01 -3.73E-01 -3.57E-01 -3.53E-01 -2.93E-01
-2.33E-01
ene: -2.19E-01 1.28E-02 4.42E-02 1.20E-01 1.64E-01 1.88E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4056
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9462E-01 -4.0976E-01 -3.9108E-01 -3.7322E-01 -3.5721E-01 -3.5300E-01
-2.9288E-01 -2.3312E-01 -2.1927E-01 1.2769E-02 4.4202E-02 1.2033E-01
1.6433E-01 1.8802E-01 2.3517E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 8.88E-06 4.43E-06 1.87E-06 1.33E-06 2.03E-08 6.48E-07 7.69E-06
3.20E-06
res: 6.01E-06 9.43E-06 4.86E-06 2.62E-06 7.41E-06 5.01E-07 4.05E-06
ene: -7.96E-01 -4.12E-01 -3.94E-01 -3.72E-01 -3.57E-01 -3.53E-01 -2.81E-01
-2.31E-01
ene: -2.24E-01 1.94E-03 3.97E-02 1.09E-01 1.78E-01 1.85E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4062
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9635E-01 -4.1187E-01 -3.9369E-01 -3.7182E-01 -3.5734E-01 -3.5261E-01
-2.8135E-01 -2.3118E-01 -2.2401E-01 1.9427E-03 3.9653E-02 1.0869E-01
1.7790E-01 1.8539E-01 2.2360E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 8.90E-06 3.56E-06 2.28E-06 1.34E-06 2.48E-08 6.41E-07 6.51E-06
5.97E-06
res: 6.51E-06 9.01E-06 5.27E-06 3.14E-06 8.24E-07 6.67E-06 3.52E-06
ene: -7.97E-01 -4.13E-01 -3.95E-01 -3.71E-01 -3.58E-01 -3.52E-01 -2.72E-01
-2.35E-01
ene: -2.27E-01 -2.29E-03 3.74E-02 1.03E-01 1.84E-01 1.90E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4068
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9731E-01 -4.1285E-01 -3.9480E-01 -3.7080E-01 -3.5766E-01 -3.5244E-01
-2.7196E-01 -2.3486E-01 -2.2664E-01 -2.2880E-03 3.7419E-02 1.0289E-01
1.8405E-01 1.9047E-01 2.1731E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 7.23E-06 6.27E-06 1.52E-06 1.55E-06 1.75E-08 7.89E-07 6.08E-06
1.62E-06
res: 4.71E-06 8.09E-06 1.05E-06 9.01E-06 2.94E-06 3.93E-07 3.53E-06
ene: -7.90E-01 -4.01E-01 -3.83E-01 -3.76E-01 -3.58E-01 -3.56E-01 -3.18E-01
-2.48E-01
ene: -2.07E-01 5.60E-02 5.93E-02 1.17E-01 1.82E-01 1.97E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4074
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9029E-01 -4.0091E-01 -3.8291E-01 -3.7594E-01 -3.5751E-01 -3.5605E-01
-3.1756E-01 -2.4791E-01 -2.0733E-01 5.5961E-02 5.9298E-02 1.1681E-01
1.8216E-01 1.9702E-01 2.1470E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 7.00E-06 5.76E-06 1.80E-06 1.53E-06 2.43E-08 8.98E-07 6.25E-06
2.41E-06
res: 4.57E-06 8.63E-06 1.57E-06 8.80E-06 2.61E-06 2.51E-06 1.72E-06
ene: -7.90E-01 -4.01E-01 -3.82E-01 -3.76E-01 -3.58E-01 -3.55E-01 -3.16E-01
-2.53E-01
ene: -2.07E-01 5.69E-02 5.98E-02 1.23E-01 1.85E-01 1.86E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4080
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9032E-01 -4.0109E-01 -3.8207E-01 -3.7565E-01 -3.5786E-01 -3.5546E-01
-3.1608E-01 -2.5260E-01 -2.0741E-01 5.6908E-02 5.9769E-02 1.2269E-01
1.8507E-01 1.8618E-01 2.3173E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 6.39E-06 4.82E-06 2.23E-06 1.48E-06 3.59E-08 1.13E-06 6.43E-06
4.99E-06
res: 4.20E-06 8.69E-06 3.15E-06 7.93E-06 4.04E-06 1.54E-06 1.59E-06
ene: -7.90E-01 -4.01E-01 -3.80E-01 -3.75E-01 -3.59E-01 -3.54E-01 -3.11E-01
-2.64E-01
ene: -2.08E-01 5.83E-02 6.08E-02 1.38E-01 1.77E-01 1.93E-01 2.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4086
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9039E-01 -4.0145E-01 -3.8035E-01 -3.7493E-01 -3.5868E-01 -3.5400E-01
-3.1143E-01 -2.6431E-01 -2.0759E-01 5.8305E-02 6.0781E-02 1.3801E-01
1.7653E-01 1.9320E-01 2.5437E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 6.10E-06 4.70E-06 2.53E-06 1.44E-06 3.88E-08 1.31E-06 6.86E-06
7.68E-06
res: 3.83E-06 8.70E-06 3.90E-06 6.57E-06 6.12E-06 5.33E-07 5.78E-06
ene: -7.90E-01 -4.02E-01 -3.79E-01 -3.74E-01 -3.59E-01 -3.53E-01 -3.05E-01
-2.77E-01
ene: -2.08E-01 5.89E-02 6.15E-02 1.51E-01 1.75E-01 2.02E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4092
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9044E-01 -4.0168E-01 -3.7913E-01 -3.7431E-01 -3.5939E-01 -3.5273E-01
-3.0465E-01 -2.7657E-01 -2.0774E-01 5.8907E-02 6.1539E-02 1.5143E-01
1.7532E-01 2.0238E-01 2.5761E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 7.65E-06 5.20E-06 1.81E-06 1.40E-06 2.29E-08 7.84E-07 6.98E-06
2.71E-06
res: 4.64E-06 9.17E-06 3.42E-06 3.69E-06 8.77E-06 7.83E-07 2.34E-06
ene: -7.92E-01 -4.06E-01 -3.87E-01 -3.74E-01 -3.58E-01 -3.54E-01 -3.03E-01
-2.45E-01
ene: -2.13E-01 3.21E-02 5.12E-02 1.34E-01 1.59E-01 1.91E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4098
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9249E-01 -4.0627E-01 -3.8659E-01 -3.7435E-01 -3.5767E-01 -3.5364E-01
-3.0329E-01 -2.4474E-01 -2.1340E-01 3.2114E-02 5.1244E-02 1.3431E-01
1.5920E-01 1.9120E-01 2.5081E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 5.34E-06 4.81E-06 1.50E-06 2.06E-06 4.60E-08 2.10E-06 6.63E-06
7.26E-06
res: 3.38E-06 8.14E-07 9.81E-06 8.21E-06 1.42E-06 3.01E-06 4.75E-06
ene: -7.89E-01 -3.96E-01 -3.75E-01 -3.74E-01 -3.60E-01 -3.52E-01 -3.17E-01
-2.87E-01
ene: -2.03E-01 7.14E-02 8.48E-02 1.41E-01 1.93E-01 2.06E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4104
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8872E-01 -3.9616E-01 -3.7501E-01 -3.7444E-01 -3.5987E-01 -3.5159E-01
-3.1679E-01 -2.8709E-01 -2.0302E-01 7.1414E-02 8.4798E-02 1.4149E-01
1.9305E-01 2.0550E-01 2.4192E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 4.89E-06 4.88E-06 1.42E-06 1.28E-06 5.46E-08 1.96E-06 8.36E-06
8.33E-06
res: 2.23E-06 1.33E-07 1.01E-05 8.45E-06 3.67E-07 4.33E-06 2.20E-06
ene: -7.88E-01 -3.92E-01 -3.75E-01 -3.72E-01 -3.61E-01 -3.44E-01 -3.19E-01
-3.06E-01
ene: -2.01E-01 7.94E-02 9.95E-02 1.56E-01 1.92E-01 2.08E-01 2.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4110
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8781E-01 -3.9232E-01 -3.7488E-01 -3.7242E-01 -3.6071E-01 -3.4406E-01
-3.1902E-01 -3.0649E-01 -2.0053E-01 7.9380E-02 9.9496E-02 1.5550E-01
1.9194E-01 2.0810E-01 2.5154E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.01E-05 3.42E-06 1.97E-06 1.23E-06 1.73E-08 5.67E-07 7.45E-06
7.59E-06
res: 3.84E-06 9.49E-06 5.95E-06 2.78E-06 1.81E-06 2.23E-06 6.53E-06
ene: -8.01E-01 -4.15E-01 -4.01E-01 -3.68E-01 -3.57E-01 -3.53E-01 -2.55E-01
-2.37E-01
ene: -2.15E-01 -2.80E-02 2.85E-02 8.06E-02 1.73E-01 1.91E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4116
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0106E-01 -4.1545E-01 -4.0126E-01 -3.6825E-01 -3.5692E-01 -3.5251E-01
-2.5499E-01 -2.3708E-01 -2.1483E-01 -2.8010E-02 2.8544E-02 8.0645E-02
1.7289E-01 1.9143E-01 2.1213E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 7.14E-06 4.07E-06 2.52E-06 1.39E-06 3.17E-08 8.37E-07 6.21E-06
7.37E-06
res: 5.06E-06 8.95E-06 4.20E-06 3.61E-06 7.72E-06 2.06E-07 3.85E-06
ene: -7.94E-01 -4.08E-01 -3.87E-01 -3.73E-01 -3.59E-01 -3.53E-01 -2.89E-01
-2.57E-01
ene: -2.16E-01 2.77E-02 4.88E-02 1.31E-01 1.77E-01 1.97E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4122
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9352E-01 -4.0812E-01 -3.8693E-01 -3.7289E-01 -3.5857E-01 -3.5263E-01
-2.8874E-01 -2.5745E-01 -2.1619E-01 2.7727E-02 4.8781E-02 1.3088E-01
1.7673E-01 1.9728E-01 2.4335E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.18E-05 2.29E-06 2.09E-06 5.76E-07 1.24E-08 5.05E-07 9.57E-06
5.94E-06
res: 3.68E-06 9.66E-06 6.80E-06 2.00E-06 4.39E-06 1.93E-06 2.89E-06
ene: -8.09E-01 -4.17E-01 -4.13E-01 -3.60E-01 -3.56E-01 -3.53E-01 -2.61E-01
-2.03E-01
ene: -1.86E-01 -8.05E-02 1.27E-02 4.26E-02 1.55E-01 1.57E-01 2.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4128
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0927E-01 -4.1694E-01 -4.1267E-01 -3.6002E-01 -3.5618E-01 -3.5326E-01
-2.6100E-01 -2.0338E-01 -1.8551E-01 -8.0534E-02 1.2679E-02 4.2572E-02
1.5509E-01 1.5664E-01 2.7740E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3985E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.4319E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 3 -77.993369063996 5.895E-05 1.210E-05 1.750E+00 1.284E-04
1.736E-04
scprqt: <Vxc>= -1.5005436E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.634 0.391
-0.248E-01
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.70E-06 1.35E-06 1.24E-06 1.07E-07 1.28E-09 1.96E-07 4.51E-06
2.32E-06
res: 1.35E-06 4.15E-06 4.08E-06 7.28E-07 5.96E-07 2.36E-06 5.78E-07
ene: -8.07E-01 -4.14E-01 -4.13E-01 -3.55E-01 -3.54E-01 -3.52E-01 -2.64E-01
-1.82E-01
ene: -1.74E-01 -9.47E-02 1.10E-02 3.52E-02 1.50E-01 1.53E-01 3.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4134
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0656E-01 -4.1401E-01 -4.1252E-01 -3.5543E-01 -3.5402E-01 -3.5166E-01
-2.6351E-01 -1.8240E-01 -1.7404E-01 -9.4737E-02 1.1040E-02 3.5211E-02
1.4968E-01 1.5285E-01 3.0607E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.28E-06 1.68E-06 1.14E-06 4.85E-07 1.66E-09 2.07E-07 3.73E-06
3.11E-06
res: 1.32E-06 4.66E-06 3.59E-06 1.19E-06 1.36E-06 8.11E-07 1.78E-06
ene: -7.99E-01 -4.14E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.51E-01 -2.42E-01
-2.36E-01
ene: -1.98E-01 -4.41E-02 2.42E-02 6.63E-02 1.67E-01 1.79E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4140
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9925E-01 -4.1387E-01 -4.0306E-01 -3.6363E-01 -3.5456E-01 -3.5080E-01
-2.4165E-01 -2.3579E-01 -1.9822E-01 -4.4108E-02 2.4222E-02 6.6332E-02
1.6657E-01 1.7935E-01 2.3095E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.37E-06 1.47E-06 1.27E-06 4.36E-07 2.10E-09 2.06E-07 3.91E-06
2.72E-06
res: 1.81E-06 4.48E-06 3.75E-06 1.12E-06 1.61E-06 8.49E-07 1.38E-06
ene: -8.01E-01 -4.14E-01 -4.05E-01 -3.62E-01 -3.55E-01 -3.51E-01 -2.46E-01
-2.24E-01
ene: -1.94E-01 -5.35E-02 2.11E-02 5.88E-02 1.63E-01 1.73E-01 2.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4146
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0090E-01 -4.1421E-01 -4.0525E-01 -3.6196E-01 -3.5452E-01 -3.5095E-01
-2.4640E-01 -2.2445E-01 -1.9447E-01 -5.3511E-02 2.1113E-02 5.8847E-02
1.6316E-01 1.7254E-01 2.4460E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.59E-06 2.31E-06 1.00E-06 5.89E-07 2.22E-09 2.29E-07 3.10E-06
1.08E-06
res: 2.32E-06 4.21E-06 2.00E-06 9.57E-07 3.36E-06 1.16E-07 1.44E-06
ene: -7.90E-01 -4.07E-01 -3.88E-01 -3.71E-01 -3.55E-01 -3.51E-01 -2.90E-01
-2.29E-01
ene: -2.15E-01 1.51E-02 4.57E-02 1.21E-01 1.66E-01 1.89E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4152
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8974E-01 -4.0702E-01 -3.8850E-01 -3.7106E-01 -3.5523E-01 -3.5104E-01
-2.9005E-01 -2.2910E-01 -2.1507E-01 1.5077E-02 4.5658E-02 1.2104E-01
1.6646E-01 1.8870E-01 2.3620E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.69E-06 2.06E-06 1.13E-06 5.86E-07 3.90E-09 2.28E-07 3.09E-06
1.50E-06
res: 2.64E-06 4.46E-06 2.45E-06 1.24E-06 2.72E-06 2.57E-07 1.69E-06
ene: -7.91E-01 -4.09E-01 -3.91E-01 -3.70E-01 -3.55E-01 -3.51E-01 -2.78E-01
-2.27E-01
ene: -2.20E-01 4.34E-03 4.12E-02 1.09E-01 1.80E-01 1.86E-01 2.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4158
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9149E-01 -4.0917E-01 -3.9109E-01 -3.6968E-01 -3.5536E-01 -3.5067E-01
-2.7838E-01 -2.2722E-01 -2.1989E-01 4.3391E-03 4.1213E-02 1.0942E-01
1.7989E-01 1.8607E-01 2.2471E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.70E-06 1.72E-06 1.32E-06 5.89E-07 5.63E-09 2.31E-07 2.64E-06
2.44E-06
res: 2.85E-06 4.55E-06 2.71E-06 1.51E-06 4.37E-07 2.42E-06 1.48E-06
ene: -7.92E-01 -4.10E-01 -3.92E-01 -3.69E-01 -3.56E-01 -3.51E-01 -2.69E-01
-2.31E-01
ene: -2.23E-01 1.88E-04 3.90E-02 1.04E-01 1.85E-01 1.92E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4164
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9246E-01 -4.1017E-01 -3.9219E-01 -3.6865E-01 -3.5568E-01 -3.5052E-01
-2.6889E-01 -2.3099E-01 -2.2257E-01 1.8842E-04 3.9030E-02 1.0367E-01
1.8476E-01 1.9242E-01 2.1837E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.22E-06 2.73E-06 9.21E-07 6.89E-07 2.49E-09 2.28E-07 2.66E-06
9.31E-07
res: 2.05E-06 2.87E-06 4.27E-07 4.25E-06 1.36E-06 1.75E-07 1.80E-06
ene: -7.85E-01 -3.98E-01 -3.80E-01 -3.74E-01 -3.56E-01 -3.54E-01 -3.15E-01
-2.44E-01
ene: -2.03E-01 5.80E-02 6.04E-02 1.19E-01 1.83E-01 1.98E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4170
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8536E-01 -3.9805E-01 -3.8037E-01 -3.7378E-01 -3.5553E-01 -3.5398E-01
-3.1511E-01 -2.4391E-01 -2.0290E-01 5.7999E-02 6.0358E-02 1.1920E-01
1.8328E-01 1.9760E-01 2.1561E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.15E-06 2.55E-06 1.04E-06 6.77E-07 5.43E-09 2.78E-07 2.71E-06
1.21E-06
res: 1.99E-06 3.27E-06 5.79E-07 3.95E-06 1.15E-06 1.20E-06 8.91E-07
ene: -7.85E-01 -3.98E-01 -3.80E-01 -3.73E-01 -3.56E-01 -3.53E-01 -3.14E-01
-2.49E-01
ene: -2.03E-01 5.91E-02 6.09E-02 1.25E-01 1.86E-01 1.87E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4176
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8539E-01 -3.9828E-01 -3.7951E-01 -3.7348E-01 -3.5588E-01 -3.5338E-01
-3.1359E-01 -2.4868E-01 -2.0299E-01 5.9078E-02 6.0870E-02 1.2496E-01
1.8613E-01 1.8699E-01 2.3246E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.99E-06 2.19E-06 1.24E-06 6.50E-07 1.05E-08 3.90E-07 2.78E-06
2.12E-06
res: 1.83E-06 3.90E-06 9.16E-07 3.41E-06 1.92E-06 6.56E-07 7.24E-07
ene: -7.85E-01 -3.99E-01 -3.78E-01 -3.73E-01 -3.57E-01 -3.52E-01 -3.09E-01
-2.61E-01
ene: -2.03E-01 6.07E-02 6.20E-02 1.40E-01 1.78E-01 1.94E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4182
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8546E-01 -3.9869E-01 -3.7777E-01 -3.7276E-01 -3.5670E-01 -3.5192E-01
-3.0880E-01 -2.6058E-01 -2.0319E-01 6.0678E-02 6.1983E-02 1.4006E-01
1.7756E-01 1.9412E-01 2.5520E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.96E-06 2.11E-06 1.39E-06 6.25E-07 1.19E-08 4.78E-07 2.90E-06
3.13E-06
res: 1.66E-06 4.38E-06 1.15E-06 3.08E-06 2.75E-06 1.88E-07 2.19E-06
ene: -7.86E-01 -3.99E-01 -3.77E-01 -3.72E-01 -3.57E-01 -3.51E-01 -3.02E-01
-2.73E-01
ene: -2.03E-01 6.14E-02 6.28E-02 1.53E-01 1.77E-01 2.03E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4188
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8551E-01 -3.9896E-01 -3.7656E-01 -3.7213E-01 -3.5742E-01 -3.5065E-01
-3.0189E-01 -2.7301E-01 -2.0335E-01 6.1392E-02 6.2802E-02 1.5316E-01
1.7673E-01 2.0316E-01 2.5893E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.33E-06 2.33E-06 1.07E-06 6.14E-07 4.87E-09 2.56E-07 2.93E-06
1.32E-06
res: 2.05E-06 3.99E-06 1.43E-06 1.80E-06 3.65E-06 2.82E-07 9.09E-07
ene: -7.88E-01 -4.04E-01 -3.84E-01 -3.72E-01 -3.56E-01 -3.52E-01 -3.01E-01
-2.41E-01
ene: -2.09E-01 3.44E-02 5.26E-02 1.35E-01 1.61E-01 1.92E-01 2.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4194
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8759E-01 -4.0351E-01 -3.8402E-01 -3.7219E-01 -3.5569E-01 -3.5164E-01
-3.0058E-01 -2.4081E-01 -2.0910E-01 3.4417E-02 5.2556E-02 1.3544E-01
1.6106E-01 1.9197E-01 2.5171E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.70E-06 2.16E-06 6.49E-07 1.17E-06 1.66E-08 8.04E-07 2.90E-06
3.00E-06
res: 1.43E-06 3.30E-07 4.21E-06 3.61E-06 6.22E-07 1.51E-06 1.92E-06
ene: -7.84E-01 -3.93E-01 -3.73E-01 -3.72E-01 -3.58E-01 -3.49E-01 -3.14E-01
-2.84E-01
ene: -1.99E-01 7.24E-02 8.75E-02 1.44E-01 1.94E-01 2.06E-01 2.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4200
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8377E-01 -3.9342E-01 -3.7283E-01 -3.7196E-01 -3.5790E-01 -3.4934E-01
-3.1415E-01 -2.8361E-01 -1.9854E-01 7.2447E-02 8.7470E-02 1.4367E-01
1.9403E-01 2.0645E-01 2.4292E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.59E-06 2.17E-06 5.93E-07 7.92E-07 2.42E-08 7.85E-07 3.55E-06
3.53E-06
res: 8.71E-07 5.90E-08 4.36E-06 3.70E-06 1.62E-07 1.68E-06 1.15E-06
ene: -7.83E-01 -3.90E-01 -3.73E-01 -3.70E-01 -3.59E-01 -3.42E-01 -3.16E-01
-3.03E-01
ene: -1.96E-01 8.03E-02 1.02E-01 1.58E-01 1.93E-01 2.09E-01 2.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4206
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8285E-01 -3.8958E-01 -3.7269E-01 -3.7007E-01 -3.5874E-01 -3.4176E-01
-3.1598E-01 -3.0344E-01 -1.9600E-01 8.0348E-02 1.0240E-01 1.5775E-01
1.9287E-01 2.0939E-01 2.5227E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.06E-06 1.72E-06 1.20E-06 5.47E-07 2.92E-09 2.13E-07 2.96E-06
3.38E-06
res: 1.71E-06 4.57E-06 3.26E-06 1.31E-06 9.28E-07 8.85E-07 2.29E-06
ene: -7.96E-01 -4.13E-01 -3.99E-01 -3.66E-01 -3.55E-01 -3.51E-01 -2.52E-01
-2.33E-01
ene: -2.11E-01 -2.55E-02 3.03E-02 8.14E-02 1.74E-01 1.92E-01 2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4212
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9625E-01 -4.1278E-01 -3.9864E-01 -3.6613E-01 -3.5494E-01 -3.5060E-01
-2.5178E-01 -2.3314E-01 -2.1079E-01 -2.5527E-02 3.0270E-02 8.1375E-02
1.7371E-01 1.9234E-01 2.1405E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.17E-06 1.87E-06 1.40E-06 6.06E-07 8.16E-09 2.93E-07 2.55E-06
2.98E-06
res: 2.20E-06 4.61E-06 1.94E-06 1.78E-06 2.90E-06 7.77E-08 1.64E-06
ene: -7.89E-01 -4.05E-01 -3.84E-01 -3.71E-01 -3.57E-01 -3.51E-01 -2.86E-01
-2.54E-01
ene: -2.12E-01 3.02E-02 5.02E-02 1.32E-01 1.79E-01 1.98E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4218
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8863E-01 -4.0543E-01 -3.8432E-01 -3.7072E-01 -3.5660E-01 -3.5066E-01
-2.8582E-01 -2.5377E-01 -2.1195E-01 3.0210E-02 5.0213E-02 1.3174E-01
1.7888E-01 1.9793E-01 2.4443E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.59E-06 1.35E-06 1.29E-06 2.61E-07 1.52E-09 2.01E-07 4.36E-06
2.48E-06
res: 1.69E-06 4.31E-06 3.99E-06 8.81E-07 2.11E-06 6.94E-07 8.55E-07
ene: -8.05E-01 -4.14E-01 -4.10E-01 -3.58E-01 -3.54E-01 -3.51E-01 -2.57E-01
-2.00E-01
ene: -1.81E-01 -7.80E-02 1.45E-02 4.32E-02 1.56E-01 1.57E-01 2.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4224
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0456E-01 -4.1429E-01 -4.1003E-01 -3.5798E-01 -3.5419E-01 -3.5138E-01
-2.5727E-01 -1.9964E-01 -1.8126E-01 -7.8033E-02 1.4510E-02 4.3206E-02
1.5622E-01 1.5744E-01 2.7899E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3982E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.8498E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 4 -77.993634595885 -2.655E-04 4.664E-06 1.055E-02 5.316E-05
1.205E-04
scprqt: <Vxc>= -1.5064508E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.03 0.373E-01
-0.744E-01 0.224E-02
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.41E-08 6.86E-08 5.97E-08 3.90E-09 1.26E-10 9.45E-09 1.37E-08
6.10E-08
res: 5.97E-08 2.81E-08 1.53E-08 7.75E-09 8.73E-09 1.28E-08 1.25E-08
ene: -8.07E-01 -4.14E-01 -4.13E-01 -3.56E-01 -3.54E-01 -3.52E-01 -2.64E-01
-1.83E-01
ene: -1.75E-01 -9.54E-02 1.03E-02 3.47E-02 1.49E-01 1.52E-01 3.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4230
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0733E-01 -4.1437E-01 -4.1288E-01 -3.5572E-01 -3.5431E-01 -3.5198E-01
-2.6426E-01 -1.8303E-01 -1.7468E-01 -9.5446E-02 1.0312E-02 3.4652E-02
1.4910E-01 1.5221E-01 3.0550E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.28E-08 6.96E-08 5.55E-08 1.85E-08 1.99E-10 1.06E-08 2.57E-08
6.26E-08
res: 5.59E-08 2.67E-08 1.20E-08 1.02E-08 7.80E-09 9.82E-09 2.15E-08
ene: -8.00E-01 -4.14E-01 -4.03E-01 -3.64E-01 -3.55E-01 -3.51E-01 -2.42E-01
-2.36E-01
ene: -1.99E-01 -4.48E-02 2.35E-02 6.58E-02 1.66E-01 1.79E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4236
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0003E-01 -4.1425E-01 -4.0341E-01 -3.6396E-01 -3.5485E-01 -3.5112E-01
-2.4238E-01 -2.3634E-01 -1.9885E-01 -4.4833E-02 2.3494E-02 6.5771E-02
1.6595E-01 1.7876E-01 2.3032E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.29E-08 6.79E-08 5.84E-08 1.62E-08 2.67E-10 1.05E-08 2.41E-08
6.18E-08
res: 5.79E-08 2.60E-08 1.28E-08 9.65E-09 9.19E-09 9.67E-09 1.90E-08
ene: -8.02E-01 -4.15E-01 -4.06E-01 -3.62E-01 -3.55E-01 -3.51E-01 -2.47E-01
-2.25E-01
ene: -1.95E-01 -5.42E-02 2.04E-02 5.83E-02 1.63E-01 1.72E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4242
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0168E-01 -4.1459E-01 -4.0559E-01 -3.6228E-01 -3.5481E-01 -3.5127E-01
-2.4713E-01 -2.2502E-01 -1.9510E-01 -5.4236E-02 2.0384E-02 5.8286E-02
1.6254E-01 1.7196E-01 2.4399E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.09E-08 6.54E-08 4.79E-08 2.66E-08 2.72E-10 1.25E-08 5.68E-08
4.94E-08
res: 2.95E-08 2.78E-08 5.60E-09 8.67E-09 2.93E-08 1.06E-09 1.34E-08
ene: -7.91E-01 -4.07E-01 -3.89E-01 -3.71E-01 -3.56E-01 -3.51E-01 -2.91E-01
-2.30E-01
ene: -2.16E-01 1.44E-02 4.50E-02 1.20E-01 1.66E-01 1.88E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4248
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9052E-01 -4.0746E-01 -3.8882E-01 -3.7141E-01 -3.5552E-01 -3.5134E-01
-2.9055E-01 -2.2974E-01 -2.1581E-01 1.4368E-02 4.4952E-02 1.2049E-01
1.6577E-01 1.8809E-01 2.3559E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.07E-08 6.64E-08 5.14E-08 2.54E-08 4.60E-10 1.20E-08 5.93E-08
5.13E-08
res: 2.94E-08 2.67E-08 6.75E-09 1.01E-08 2.71E-08 1.65E-09 1.45E-08
ene: -7.92E-01 -4.10E-01 -3.91E-01 -3.70E-01 -3.56E-01 -3.51E-01 -2.79E-01
-2.28E-01
ene: -2.21E-01 3.62E-03 4.05E-02 1.09E-01 1.79E-01 1.85E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4254
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9227E-01 -4.0959E-01 -3.9142E-01 -3.7002E-01 -3.5565E-01 -3.5098E-01
-2.7889E-01 -2.2785E-01 -2.2063E-01 3.6199E-03 4.0499E-02 1.0886E-01
1.7923E-01 1.8547E-01 2.2409E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.99E-08 6.53E-08 5.55E-08 2.44E-08 7.72E-10 1.19E-08 6.02E-08
5.32E-08
res: 2.94E-08 2.51E-08 8.34E-09 1.16E-08 2.56E-09 2.47E-08 1.40E-08
ene: -7.93E-01 -4.11E-01 -3.93E-01 -3.69E-01 -3.56E-01 -3.51E-01 -2.69E-01
-2.32E-01
ene: -2.23E-01 -5.39E-04 3.83E-02 1.03E-01 1.84E-01 1.92E-01 2.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4260
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9324E-01 -4.1058E-01 -3.9253E-01 -3.6899E-01 -3.5597E-01 -3.5082E-01
-2.6941E-01 -2.3162E-01 -2.2330E-01 -5.3893E-04 3.8312E-02 1.0311E-01
1.8416E-01 1.9178E-01 2.1776E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.93E-08 5.75E-08 4.19E-08 2.85E-08 2.99E-10 1.45E-08 4.27E-08
4.33E-08
res: 3.30E-08 2.80E-08 2.83E-09 2.22E-08 6.41E-09 2.67E-09 1.08E-08
ene: -7.86E-01 -3.99E-01 -3.81E-01 -3.74E-01 -3.56E-01 -3.54E-01 -3.16E-01
-2.45E-01
ene: -2.04E-01 5.73E-02 5.97E-02 1.18E-01 1.83E-01 1.97E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4266
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8614E-01 -3.9854E-01 -3.8068E-01 -3.7413E-01 -3.5582E-01 -3.5423E-01
-3.1558E-01 -2.4456E-01 -2.0365E-01 5.7346E-02 5.9686E-02 1.1844E-01
1.8259E-01 1.9704E-01 2.1503E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.84E-08 5.90E-08 4.45E-08 2.84E-08 6.63E-10 1.58E-08 4.39E-08
4.39E-08
res: 3.27E-08 2.87E-08 3.56E-09 2.36E-08 6.24E-09 8.42E-09 6.23E-09
ene: -7.86E-01 -3.99E-01 -3.80E-01 -3.74E-01 -3.56E-01 -3.54E-01 -3.14E-01
-2.49E-01
ene: -2.04E-01 5.84E-02 6.02E-02 1.24E-01 1.85E-01 1.86E-01 2.32E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4272
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8617E-01 -3.9875E-01 -3.7983E-01 -3.7383E-01 -3.5617E-01 -3.5365E-01
-3.1406E-01 -2.4932E-01 -2.0374E-01 5.8406E-02 6.0195E-02 1.2423E-01
1.8545E-01 1.8642E-01 2.3189E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.60E-08 6.11E-08 4.84E-08 2.81E-08 1.46E-09 1.86E-08 4.70E-08
4.59E-08
res: 3.22E-08 2.69E-08 5.48E-09 2.49E-08 1.44E-08 4.63E-09 8.20E-09
ene: -7.86E-01 -3.99E-01 -3.78E-01 -3.73E-01 -3.57E-01 -3.52E-01 -3.09E-01
-2.61E-01
ene: -2.04E-01 6.00E-02 6.13E-02 1.39E-01 1.77E-01 1.93E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4278
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8624E-01 -3.9914E-01 -3.7809E-01 -3.7311E-01 -3.5699E-01 -3.5220E-01
-3.0929E-01 -2.6121E-01 -2.0393E-01 5.9974E-02 6.1300E-02 1.3937E-01
1.7696E-01 1.9346E-01 2.5461E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.45E-08 6.22E-08 5.14E-08 2.78E-08 1.96E-09 2.03E-08 5.25E-08
4.59E-08
res: 3.17E-08 2.51E-08 5.26E-09 2.30E-08 2.36E-08 2.40E-09 3.11E-07
ene: -7.86E-01 -3.99E-01 -3.77E-01 -3.72E-01 -3.58E-01 -3.51E-01 -3.02E-01
-2.74E-01
ene: -2.04E-01 6.07E-02 6.21E-02 1.53E-01 1.76E-01 2.03E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4284
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8630E-01 -3.9939E-01 -3.7688E-01 -3.7248E-01 -3.5771E-01 -3.5095E-01
-3.0239E-01 -2.7363E-01 -2.0409E-01 6.0671E-02 6.2113E-02 1.5252E-01
1.7610E-01 2.0253E-01 2.5827E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.94E-08 6.24E-08 4.74E-08 2.76E-08 5.48E-10 1.40E-08 5.26E-08
4.73E-08
res: 3.05E-08 2.82E-08 4.47E-09 1.52E-08 2.95E-08 2.13E-09 1.08E-08
ene: -7.88E-01 -4.04E-01 -3.84E-01 -3.73E-01 -3.56E-01 -3.52E-01 -3.01E-01
-2.41E-01
ene: -2.10E-01 3.37E-02 5.19E-02 1.35E-01 1.60E-01 1.91E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4290
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8837E-01 -4.0396E-01 -3.8434E-01 -3.7254E-01 -3.5598E-01 -3.5192E-01
-3.0107E-01 -2.4145E-01 -2.0984E-01 3.3714E-02 5.1861E-02 1.3485E-01
1.6039E-01 1.9134E-01 2.5111E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.32E-08 6.01E-08 2.83E-08 4.30E-08 3.08E-09 2.99E-08 4.37E-08
4.27E-08
res: 3.27E-08 1.43E-09 3.04E-08 2.31E-08 5.20E-09 1.09E-08 1.45E-08
ene: -7.85E-01 -3.94E-01 -3.73E-01 -3.72E-01 -3.58E-01 -3.50E-01 -3.15E-01
-2.84E-01
ene: -1.99E-01 7.18E-02 8.68E-02 1.43E-01 1.93E-01 2.06E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4296
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8456E-01 -3.9385E-01 -3.7318E-01 -3.7226E-01 -3.5820E-01 -3.4963E-01
-3.1466E-01 -2.8423E-01 -1.9928E-01 7.1777E-02 8.6760E-02 1.4294E-01
1.9336E-01 2.0585E-01 2.4231E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.19E-08 5.89E-08 2.85E-08 3.17E-08 4.71E-09 2.67E-08 3.82E-08
3.48E-08
res: 3.12E-08 4.09E-10 3.18E-08 2.24E-08 4.88E-09 1.19E-08 9.64E-09
ene: -7.84E-01 -3.90E-01 -3.73E-01 -3.70E-01 -3.59E-01 -3.42E-01 -3.17E-01
-3.04E-01
ene: -1.97E-01 7.97E-02 1.02E-01 1.57E-01 1.92E-01 2.09E-01 2.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4302
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8363E-01 -3.9001E-01 -3.7304E-01 -3.7034E-01 -3.5904E-01 -3.4203E-01
-3.1656E-01 -3.0403E-01 -1.9674E-01 7.9684E-02 1.0169E-01 1.5701E-01
1.9220E-01 2.0872E-01 2.5170E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.20E-08 6.78E-08 5.53E-08 2.16E-08 3.75E-10 1.10E-08 6.17E-08
2.79E-08
res: 5.48E-08 2.59E-08 1.04E-08 1.06E-08 5.34E-09 1.01E-08 2.28E-08
ene: -7.97E-01 -4.13E-01 -3.99E-01 -3.66E-01 -3.55E-01 -3.51E-01 -2.52E-01
-2.34E-01
ene: -2.11E-01 -2.63E-02 2.95E-02 8.08E-02 1.73E-01 1.92E-01 2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4308
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9703E-01 -4.1318E-01 -3.9898E-01 -3.6646E-01 -3.5523E-01 -3.5092E-01
-2.5232E-01 -2.3387E-01 -2.1142E-01 -2.6252E-02 2.9545E-02 8.0813E-02
1.7310E-01 1.9176E-01 2.1340E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.62E-08 6.36E-08 5.45E-08 2.64E-08 1.14E-09 1.42E-08 5.81E-08
5.01E-08
res: 3.08E-08 2.51E-08 6.07E-09 1.25E-08 2.67E-08 6.54E-10 1.40E-08
ene: -7.89E-01 -4.06E-01 -3.85E-01 -3.71E-01 -3.57E-01 -3.51E-01 -2.86E-01
-2.54E-01
ene: -2.13E-01 2.95E-02 4.95E-02 1.31E-01 1.78E-01 1.97E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4314
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8941E-01 -4.0584E-01 -3.8466E-01 -3.7107E-01 -3.5689E-01 -3.5096E-01
-2.8633E-01 -2.5438E-01 -2.1268E-01 2.9482E-02 4.9508E-02 1.3118E-01
1.7820E-01 1.9733E-01 2.4382E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.36E-08 6.78E-08 6.00E-08 9.45E-09 1.72E-10 9.99E-09 1.85E-08
6.07E-08
res: 6.01E-08 2.71E-08 1.45E-08 8.58E-09 1.20E-08 9.21E-09 1.50E-08
ene: -8.05E-01 -4.15E-01 -4.10E-01 -3.58E-01 -3.54E-01 -3.52E-01 -2.58E-01
-2.00E-01
ene: -1.82E-01 -7.88E-02 1.38E-02 4.26E-02 1.56E-01 1.57E-01 2.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4320
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0533E-01 -4.1466E-01 -4.1038E-01 -3.5829E-01 -3.5448E-01 -3.5170E-01
-2.5801E-01 -2.0024E-01 -1.8190E-01 -7.8751E-02 1.3780E-02 4.2647E-02
1.5558E-01 1.5685E-01 2.7840E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3981E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.8239E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 5 -77.993636595229 -1.999E-06 3.114E-07 6.567E-04 3.807E-06
1.243E-04
scprqt: <Vxc>= -1.5062656E-01 hartree
At SCF step 5 vres2 = 6.57E-04 < tolvrs= 1.00E-03 =>converged.
forstrnps : usepaw= 0
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.87823708E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.87823708E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.35459455E-06 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is t1xo_DS2_TIM1_DEN
ioarr: data written to disk file t1xo_DS2_TIM1_DEN
Unit cell characteristics :
acell= 6.1291845259E+00 6.1291845259E+00 1.9667301538E+01
rprim= 1.0000000000E+00 1.0027466291E-33 -1.1792118385E-49
-5.0000000000E-01 8.6602540378E-01 -2.5513856142E-49
6.1230317691E-17 1.0605402120E-16 1.0000000000E+00
ucvol= 6.3985387005E+02 Bohr^3
lengths= 6.1291845259E+00 6.1291845259E+00 1.9667301538E+01 Bohr
angles (23,13,12)= 90.00000000 90.00000000 120.00000000 degrees
Cartesian coordinates (bohr)
3.06459226293913E+00 1.76934316796435E+00 6.12424932486834E-01
9.25944141605018E-16 3.53868633592870E+00 6.16781413668383E-01
Cartesian forces (hart/bohr); max,rms= 1.24265E-04 7.17443E-05 (free atoms)
1.46534525847368E-53 4.50696584499285E-53 1.24264802187515E-04
-1.46534525847368E-53 -4.50696584499285E-53 -1.24264802187515E-04
fconv : at Broyd/MD step 1, gradients have not converged yet.
max grad (force/stress) = 5.8782E-03 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 2
------------------------------------------------------
line minimization, algorithm 4
lambda etotal dedv d2edv2
old point : 0.0000E+00 -7.7993476436E+01 -1.7113E-04 2.4350E-05
new point : 1.0000E+00 -7.7993636595E+01 -1.5035E-04 1.7397E-05
predicted point : 1.4946E+01 -7.7995083194E+01 -4.2140E-20 4.1966E-05
Unit cell characteristics (before scfcv) :
acell= 5.9570775011E+00 5.9570775011E+00 1.9655952727E+01
rprim= 1.0000000000E+00 6.6029898683E-32 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1230317691E-17 1.0605402120E-16 1.0000000000E+00
ucvol= 6.0407551276E+02 Bohr^3
xred=
6.6666666667E-01 3.3333333333E-01 3.1234534397E-02
3.3333333333E-01 6.6666666667E-01 3.1265465603E-02
Cartesian coordinates (bohr)
2.97853875052629E+00 1.71966014940808E+00 6.13944531559800E-01
9.25807665361906E-16 3.43932029881617E+00 6.14552513864208E-01
Cartesian forces (hart/bohr); max,rms= 1.24265E-04 7.17443E-05 (free atoms)
1.46534525847368E-53 4.50696584499285E-53 1.24264802187515E-04
-1.46534525847368E-53 -4.50696584499285E-53 -1.24264802187515E-04
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
call getng diel
For input ecut= 1.387497E+01 best grid ngfft= 20 20 72
max ecut= 1.390603E+01
getng: value of mgfft= 72 and nfft= 28800
getng: values of ngfft(4),ngfft(5),ngfft(6) 21 21 72
getmpw: optimal value of mpw= 79
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 128
ecut(hartree)= 45.000 => boxcut(ratio)= 2.15648
ewald : nr and ng are 3 and 36
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 5.94E-03 8.08E-04 6.06E-04 1.68E-02 4.34E-03 4.10E-02 1.31E-02
5.66E-03
res: 8.74E-04 3.51E-02 6.73E-02 7.55E-02 4.86E-02 3.83E-02 4.89E-04
ene: -1.33E+00 -9.85E-01 -9.84E-01 -9.01E-01 -9.00E-01 -8.80E-01 -7.16E-01
-7.07E-01
ene: -7.03E-01 -4.73E-01 -2.31E-01 -1.12E-01 -2.25E-02 1.72E-01 3.54E-01
res: 2.81E-05 3.63E-07 2.51E-06 1.23E-06 2.63E-07 2.03E-06 2.12E-05
1.51E-07
res: 3.77E-06 2.18E-04 2.02E-04 2.70E-07 9.59E-05 2.69E-04 5.16E-03
ene: -1.33E+00 -9.85E-01 -9.84E-01 -9.01E-01 -9.00E-01 -8.80E-01 -7.17E-01
-7.07E-01
ene: -7.03E-01 -4.90E-01 -2.48E-01 -1.12E-01 -2.61E-02 1.52E-01 2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4326
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3286E+00 -9.8502E-01 -9.8428E-01 -9.0053E-01 -8.9985E-01 -8.7998E-01
-7.1728E-01 -7.0680E-01 -7.0277E-01 -4.9039E-01 -2.4823E-01 -1.1239E-01
-2.6111E-02 1.5158E-01 2.1164E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.69E-03 1.38E-03 6.02E-04 2.18E-03 1.81E-04 4.45E-03 1.02E-02
5.95E-03
res: 5.47E-04 4.34E-02 5.85E-02 8.47E-02 3.24E-02 5.08E-02 2.45E-03
ene: -1.32E+00 -9.80E-01 -9.75E-01 -9.05E-01 -9.00E-01 -8.84E-01 -7.51E-01
-7.26E-01
ene: -7.03E-01 -4.22E-01 -2.25E-01 -1.81E-01 3.40E-03 1.56E-01 3.82E-01
res: 6.05E-06 2.56E-07 2.03E-07 2.79E-07 3.24E-08 1.28E-07 1.05E-06
2.11E-07
res: 9.70E-06 3.15E-04 2.65E-04 1.42E-06 5.36E-05 2.16E-03 3.95E-03
ene: -1.32E+00 -9.80E-01 -9.75E-01 -9.05E-01 -9.00E-01 -8.84E-01 -7.51E-01
-7.26E-01
ene: -7.03E-01 -4.42E-01 -2.47E-01 -1.81E-01 1.37E-03 1.22E-01 2.88E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4332
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3212E+00 -9.7969E-01 -9.7528E-01 -9.0523E-01 -9.0026E-01 -8.8410E-01
-7.5114E-01 -7.2590E-01 -7.0346E-01 -4.4151E-01 -2.4712E-01 -1.8087E-01
1.3679E-03 1.2174E-01 2.8794E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.62E-02 1.30E-03 9.40E-04 1.06E-01 5.39E-03 2.98E-02 1.09E-02
6.82E-03
res: 2.40E-03 4.32E-02 6.14E-02 8.51E-02 3.47E-02 5.02E-02 1.56E-03
ene: -1.32E+00 -9.81E-01 -9.77E-01 -9.04E-01 -9.00E-01 -8.83E-01 -7.41E-01
-7.22E-01
ene: -7.06E-01 -4.31E-01 -2.28E-01 -1.68E-01 -2.18E-03 1.66E-01 3.73E-01
res: 7.64E-05 2.26E-07 3.14E-06 3.39E-06 3.08E-07 3.48E-07 2.41E-07
1.78E-07
res: 1.23E-05 3.72E-04 2.07E-04 1.23E-06 9.18E-05 1.51E-03 8.40E-02
ene: -1.32E+00 -9.81E-01 -9.77E-01 -9.04E-01 -9.00E-01 -8.83E-01 -7.41E-01
-7.22E-01
ene: -7.07E-01 -4.52E-01 -2.48E-01 -1.68E-01 -5.40E-03 2.95E-02 1.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4338
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3228E+00 -9.8142E-01 -9.7719E-01 -9.0418E-01 -9.0022E-01 -8.8283E-01
-7.4105E-01 -7.2198E-01 -7.0653E-01 -4.5162E-01 -2.4750E-01 -1.6813E-01
-5.4016E-03 2.9475E-02 1.3790E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 5.22E-03 2.01E-03 1.06E-03 4.30E-02 7.72E-03 2.57E-02 1.71E-02
8.36E-04
res: 7.94E-03 4.33E-02 2.71E-02 1.18E-01 5.19E-02 1.39E-02 3.48E-02
ene: -1.31E+00 -9.64E-01 -9.62E-01 -9.10E-01 -9.01E-01 -8.99E-01 -7.97E-01
-7.55E-01
ene: -6.85E-01 -3.70E-01 -2.32E-01 -2.24E-01 4.22E-02 6.38E-02 3.30E-01
res: 1.84E-05 3.57E-05 9.08E-06 4.04E-06 2.62E-07 1.23E-04 6.29E-06
2.81E-06
res: 1.88E-05 1.92E-04 3.56E-05 1.19E-04 1.06E-04 5.33E-04 4.50E-03
ene: -1.31E+00 -9.64E-01 -9.62E-01 -9.10E-01 -9.01E-01 -8.99E-01 -7.97E-01
-7.55E-01
ene: -6.86E-01 -3.81E-01 -2.43E-01 -2.35E-01 3.42E-02 5.01E-02 2.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4344
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3116E+00 -9.6354E-01 -9.6211E-01 -9.1043E-01 -9.0077E-01 -8.9911E-01
-7.9719E-01 -7.5503E-01 -6.8631E-01 -3.8108E-01 -2.4266E-01 -2.3474E-01
3.4228E-02 5.0114E-02 2.0859E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.17E-02 1.78E-03 1.10E-03 4.93E-02 4.85E-02 1.26E-02 1.10E-02
3.01E-03
res: 8.58E-03 4.59E-02 3.86E-02 9.27E-02 3.25E-02 1.92E-02 5.36E-02
ene: -1.31E+00 -9.69E-01 -9.63E-01 -9.09E-01 -9.01E-01 -8.94E-01 -7.88E-01
-7.52E-01
ene: -6.89E-01 -3.57E-01 -2.16E-01 -2.01E-01 4.47E-02 7.01E-02 3.05E-01
res: 6.31E-05 1.73E-06 2.28E-06 1.57E-06 1.14E-06 2.90E-06 1.24E-05
2.10E-06
res: 3.28E-06 2.15E-03 2.80E-04 2.25E-03 2.49E-03 4.43E-04 9.01E-03
ene: -1.31E+00 -9.69E-01 -9.63E-01 -9.09E-01 -9.01E-01 -8.94E-01 -7.88E-01
-7.52E-01
ene: -6.89E-01 -3.89E-01 -2.43E-01 -2.22E-01 -1.26E-02 4.28E-02 5.13E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4350
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3134E+00 -9.6917E-01 -9.6343E-01 -9.0940E-01 -9.0083E-01 -8.9414E-01
-7.8828E-01 -7.5250E-01 -6.8939E-01 -3.8906E-01 -2.4337E-01 -2.2152E-01
-1.2566E-02 4.2825E-02 5.1320E-02
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.06E-02 1.65E-03 1.23E-03 1.58E-01 1.52E-01 9.36E-02 7.72E-03
4.91E-03
res: 1.04E-02 4.84E-02 5.08E-02 1.11E-01 2.58E-02 1.11E-02 2.99E-02
ene: -1.31E+00 -9.72E-01 -9.64E-01 -9.09E-01 -9.01E-01 -8.91E-01 -7.80E-01
-7.55E-01
ene: -6.91E-01 -3.78E-01 -2.12E-01 -2.11E-01 3.95E-02 9.81E-02 1.31E-01
res: 4.68E-05 1.32E-05 9.48E-06 2.18E-06 1.17E-06 3.45E-04 7.43E-06
6.29E-06
res: 6.41E-07 2.99E-04 3.92E-04 1.00E-04 4.51E-04 1.22E-03 3.00E-03
ene: -1.31E+00 -9.72E-01 -9.64E-01 -9.09E-01 -9.01E-01 -8.91E-01 -7.81E-01
-7.55E-01
ene: -6.91E-01 -3.95E-01 -2.43E-01 -2.14E-01 -3.01E-02 3.42E-02 6.47E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4356
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3143E+00 -9.7215E-01 -9.6384E-01 -9.0866E-01 -9.0104E-01 -8.9148E-01
-7.8077E-01 -7.5474E-01 -6.9111E-01 -3.9518E-01 -2.4323E-01 -2.1359E-01
-3.0141E-02 3.4185E-02 6.4679E-02
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.69E-02 2.24E-03 9.49E-04 2.70E-02 1.07E-01 1.61E-02 1.84E-02
3.26E-03
res: 6.24E-03 2.85E-02 1.76E-03 6.21E-02 4.85E-03 1.74E-02 8.62E-02
ene: -1.31E+00 -9.55E-01 -9.40E-01 -9.23E-01 -9.12E-01 -9.01E-01 -8.13E-01
-7.69E-01
ene: -6.77E-01 -3.28E-01 -2.39E-01 -2.08E-01 -3.61E-03 8.72E-02 2.01E-01
res: 2.10E-05 7.33E-07 1.45E-05 2.26E-03 6.07E-05 2.01E-06 2.74E-05
4.91E-06
res: 6.45E-06 9.55E-05 5.49E-06 4.58E-04 9.97E-07 1.33E-04 3.84E-04
ene: -1.31E+00 -9.55E-01 -9.41E-01 -9.23E-01 -9.13E-01 -9.01E-01 -8.14E-01
-7.69E-01
ene: -6.79E-01 -3.48E-01 -2.60E-01 -2.39E-01 -3.75E-03 8.21E-02 1.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4362
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3073E+00 -9.5524E-01 -9.4066E-01 -9.2328E-01 -9.1255E-01 -9.0099E-01
-8.1419E-01 -7.6852E-01 -6.7863E-01 -3.4799E-01 -2.5963E-01 -2.3862E-01
-3.7514E-03 8.2071E-02 1.7808E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.64E-03 1.97E-03 9.73E-04 5.02E-03 9.39E-04 4.53E-03 6.77E-03
9.72E-04
res: 5.10E-03 3.28E-02 3.48E-03 6.09E-02 5.27E-03 2.33E-02 1.76E-02
ene: -1.31E+00 -9.56E-01 -9.42E-01 -9.19E-01 -9.12E-01 -9.01E-01 -8.13E-01
-7.72E-01
ene: -6.77E-01 -3.25E-01 -2.37E-01 -2.07E-01 -3.75E-03 7.69E-02 1.98E-01
res: 9.45E-06 1.82E-06 6.18E-05 1.53E-05 8.80E-06 1.18E-07 3.06E-05
9.93E-07
res: 8.98E-06 1.55E-04 1.31E-05 8.30E-04 2.92E-05 9.59E-03 1.60E-02
ene: -1.31E+00 -9.56E-01 -9.42E-01 -9.20E-01 -9.12E-01 -9.01E-01 -8.14E-01
-7.72E-01
ene: -6.79E-01 -3.46E-01 -2.55E-01 -2.38E-01 -4.63E-03 1.69E-02 1.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4368
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3073E+00 -9.5589E-01 -9.4227E-01 -9.1952E-01 -9.1234E-01 -9.0121E-01
-8.1367E-01 -7.7177E-01 -6.7867E-01 -3.4600E-01 -2.5493E-01 -2.3757E-01
-4.6250E-03 1.6890E-02 1.0357E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.20E-02 2.37E-03 2.38E-03 1.98E-02 1.80E-01 3.16E-03 1.75E-02
3.79E-03
res: 8.14E-03 3.94E-02 9.00E-03 6.44E-02 3.88E-02 6.08E-03 2.82E-02
ene: -1.31E+00 -9.57E-01 -9.44E-01 -9.12E-01 -9.11E-01 -9.02E-01 -8.11E-01
-7.79E-01
ene: -6.77E-01 -3.26E-01 -2.32E-01 -1.91E-01 -9.33E-03 -5.05E-03 1.77E-01
res: 2.50E-04 1.61E-04 3.53E-04 5.33E-05 3.77E-05 4.56E-07 4.69E-05
5.89E-06
res: 1.21E-05 2.69E-04 2.03E-05 1.48E-03 5.83E-04 3.85E-05 3.92E-03
ene: -1.31E+00 -9.57E-01 -9.44E-01 -9.12E-01 -9.12E-01 -9.02E-01 -8.12E-01
-7.80E-01
ene: -6.79E-01 -3.42E-01 -2.43E-01 -2.35E-01 -2.04E-02 -6.74E-03 9.56E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4374
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3074E+00 -9.5740E-01 -9.4433E-01 -9.1241E-01 -9.1181E-01 -9.0175E-01
-8.1206E-01 -7.7965E-01 -6.7874E-01 -3.4204E-01 -2.4303E-01 -2.3514E-01
-2.0420E-02 -6.7446E-03 9.5582E-02
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.01E-03 1.27E-03 8.83E-04 6.07E-03 1.40E-02 4.58E-03 6.75E-03
2.90E-03
res: 4.90E-03 4.42E-02 1.29E-02 8.48E-02 4.71E-02 7.44E-03 1.80E-02
ene: -1.31E+00 -9.59E-01 -9.45E-01 -9.11E-01 -9.07E-01 -9.02E-01 -8.09E-01
-7.86E-01
ene: -6.78E-01 -3.35E-01 -2.27E-01 -1.95E-01 -4.07E-02 -4.94E-03 1.89E-01
res: 1.16E-05 1.14E-05 3.21E-05 4.77E-06 1.16E-05 1.35E-06 1.11E-05
1.71E-05
res: 1.08E-05 6.61E-05 4.07E-05 1.54E-03 1.81E-04 6.98E-05 2.33E-03
ene: -1.31E+00 -9.59E-01 -9.45E-01 -9.11E-01 -9.07E-01 -9.02E-01 -8.10E-01
-7.87E-01
ene: -6.79E-01 -3.39E-01 -2.33E-01 -2.31E-01 -4.42E-02 -8.60E-03 9.48E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4380
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3074E+00 -9.5858E-01 -9.4529E-01 -9.1139E-01 -9.0717E-01 -9.0222E-01
-8.0984E-01 -7.8707E-01 -6.7880E-01 -3.3932E-01 -2.3314E-01 -2.3135E-01
-4.4241E-02 -8.6007E-03 9.4839E-02
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.25E-02 2.07E-03 1.66E-03 1.62E-02 6.90E-02 2.50E-02 2.13E-02
2.03E-03
res: 6.76E-03 4.23E-02 1.50E-02 1.12E-01 1.05E-01 9.19E-03 3.53E-02
ene: -1.31E+00 -9.61E-01 -9.54E-01 -9.11E-01 -9.06E-01 -9.01E-01 -8.04E-01
-7.65E-01
ene: -6.81E-01 -3.49E-01 -2.36E-01 -2.31E-01 1.82E-02 6.45E-02 3.61E-01
res: 7.57E-05 1.62E-06 7.34E-06 5.65E-06 2.41E-07 1.22E-06 1.90E-05
8.60E-07
res: 1.73E-05 4.91E-04 1.38E-04 4.53E-05 4.86E-05 5.77E-03 2.67E-02
ene: -1.31E+00 -9.61E-01 -9.54E-01 -9.11E-01 -9.06E-01 -9.01E-01 -8.05E-01
-7.65E-01
ene: -6.83E-01 -3.63E-01 -2.43E-01 -2.40E-01 1.13E-02 1.51E-02 1.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4386
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3095E+00 -9.6060E-01 -9.5448E-01 -9.1132E-01 -9.0564E-01 -9.0108E-01
-8.0511E-01 -7.6483E-01 -6.8250E-01 -3.6331E-01 -2.4273E-01 -2.4004E-01
1.1314E-02 1.5105E-02 1.0902E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 6.52E-03 2.40E-03 9.75E-02 4.24E-03 6.15E-02 3.00E-03 1.02E-02
7.57E-03
res: 3.32E-03 1.92E-03 3.40E-02 4.85E-02 4.99E-03 3.98E-02 3.56E-02
ene: -1.31E+00 -9.53E-01 -9.36E-01 -9.16E-01 -9.12E-01 -9.02E-01 -8.19E-01
-7.93E-01
ene: -6.75E-01 -3.08E-01 -2.28E-01 -1.98E-01 -4.43E-02 -2.73E-02 2.16E-01
res: 1.40E-04 2.48E-06 6.52E-06 5.04E-06 2.35E-05 2.23E-05 2.42E-05
7.90E-06
res: 8.40E-06 1.91E-04 1.16E-05 5.27E-04 2.59E-04 6.73E-05 8.05E-03
ene: -1.31E+00 -9.53E-01 -9.36E-01 -9.16E-01 -9.12E-01 -9.03E-01 -8.20E-01
-7.94E-01
ene: -6.76E-01 -3.24E-01 -2.34E-01 -2.29E-01 -5.35E-02 -2.81E-02 1.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4392
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3057E+00 -9.5311E-01 -9.3646E-01 -9.1607E-01 -9.1199E-01 -9.0254E-01
-8.1950E-01 -7.9355E-01 -6.7576E-01 -3.2359E-01 -2.3392E-01 -2.2884E-01
-5.3522E-02 -2.8056E-02 1.2995E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.76E-03 5.94E-04 2.57E-02 6.68E-04 1.42E-03 1.86E-03 4.99E-03
4.54E-03
res: 1.25E-03 7.70E-04 2.49E-02 2.39E-02 2.44E-03 1.20E-02 3.21E-02
ene: -1.30E+00 -9.49E-01 -9.36E-01 -9.13E-01 -9.12E-01 -9.03E-01 -8.26E-01
-8.00E-01
ene: -6.74E-01 -3.02E-01 -2.24E-01 -1.97E-01 -7.72E-02 -4.16E-02 2.25E-01
res: 8.40E-06 3.79E-07 6.07E-07 4.57E-06 6.27E-07 7.49E-04 7.21E-06
3.20E-06
res: 2.70E-07 2.60E-04 3.43E-06 3.33E-04 9.02E-05 1.37E-05 6.34E-04
ene: -1.30E+00 -9.49E-01 -9.36E-01 -9.14E-01 -9.12E-01 -9.03E-01 -8.27E-01
-8.01E-01
ene: -6.74E-01 -3.15E-01 -2.24E-01 -2.20E-01 -8.03E-02 -4.18E-02 2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4398
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3048E+00 -9.4890E-01 -9.3625E-01 -9.1357E-01 -9.1195E-01 -9.0310E-01
-8.2673E-01 -8.0058E-01 -6.7413E-01 -3.1460E-01 -2.2407E-01 -2.2020E-01
-8.0301E-02 -4.1811E-02 2.1125E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.66E-03 1.53E-03 7.86E-04 1.00E-02 1.42E-03 1.02E-02 6.05E-03
9.14E-03
res: 1.25E-03 4.58E-02 5.31E-02 8.85E-02 2.90E-02 5.90E-02 9.85E-03
ene: -1.32E+00 -9.77E-01 -9.71E-01 -9.07E-01 -9.01E-01 -8.87E-01 -7.65E-01
-7.37E-01
ene: -6.98E-01 -3.96E-01 -2.19E-01 -1.96E-01 2.63E-02 1.35E-01 3.61E-01
res: 2.40E-05 3.22E-07 1.03E-06 3.65E-07 1.34E-07 4.78E-06 9.39E-07
5.64E-07
res: 4.98E-06 6.18E-04 3.50E-04 1.86E-04 1.32E-03 1.50E-03 4.99E-02
ene: -1.32E+00 -9.77E-01 -9.71E-01 -9.07E-01 -9.01E-01 -8.87E-01 -7.66E-01
-7.37E-01
ene: -6.98E-01 -4.22E-01 -2.46E-01 -1.98E-01 -6.90E-03 5.70E-02 9.82E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4404
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3181E+00 -9.7666E-01 -9.7082E-01 -9.0688E-01 -9.0053E-01 -8.8686E-01
-7.6552E-01 -7.3727E-01 -6.9795E-01 -4.2158E-01 -2.4592E-01 -1.9783E-01
-6.8997E-03 5.6986E-02 9.8249E-02
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 6.20E-03 1.52E-03 1.63E-03 1.42E-02 4.88E-03 1.34E-02 5.35E-03
3.89E-03
res: 6.44E-03 4.87E-02 2.96E-02 1.29E-01 7.96E-03 1.59E-02 2.76E-02
ene: -1.31E+00 -9.66E-01 -9.55E-01 -9.10E-01 -9.02E-01 -8.98E-01 -7.95E-01
-7.73E-01
ene: -6.84E-01 -3.50E-01 -2.25E-01 -2.14E-01 1.80E-02 4.37E-02 1.31E-01
res: 1.95E-05 6.27E-06 1.48E-05 3.18E-06 1.54E-07 2.76E-05 5.04E-06
3.79E-06
res: 1.11E-05 2.38E-04 5.32E-06 2.11E-04 2.38E-03 4.87E-04 2.83E-03
ene: -1.31E+00 -9.66E-01 -9.55E-01 -9.10E-01 -9.02E-01 -8.98E-01 -7.96E-01
-7.73E-01
ene: -6.84E-01 -3.66E-01 -2.39E-01 -2.25E-01 -3.24E-02 2.50E-02 6.14E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4410
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3105E+00 -9.6585E-01 -9.5502E-01 -9.1024E-01 -9.0166E-01 -8.9831E-01
-7.9569E-01 -7.7335E-01 -6.8427E-01 -3.6560E-01 -2.3878E-01 -2.2525E-01
-3.2393E-02 2.5043E-02 6.1351E-02
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.87E-02 1.25E-03 8.84E-04 2.97E-02 6.83E-02 1.83E-02 1.25E-02
7.80E-03
res: 3.29E-03 3.85E-02 6.55E-02 7.97E-02 3.72E-02 4.93E-02 7.59E-04
ene: -1.33E+00 -9.84E-01 -9.82E-01 -9.02E-01 -9.00E-01 -8.81E-01 -7.20E-01
-7.12E-01
ene: -7.10E-01 -4.58E-01 -2.31E-01 -1.36E-01 -1.59E-02 1.72E-01 3.61E-01
res: 9.02E-05 3.23E-07 5.97E-06 1.36E-06 4.54E-06 7.62E-07 1.59E-07
1.79E-05
res: 1.70E-07 3.59E-04 2.34E-04 4.30E-07 8.92E-05 5.05E-04 9.92E-03
ene: -1.33E+00 -9.84E-01 -9.82E-01 -9.02E-01 -9.00E-01 -8.81E-01 -7.20E-01
-7.13E-01
ene: -7.10E-01 -4.76E-01 -2.48E-01 -1.36E-01 -1.91E-02 1.50E-01 1.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4416
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.3266E+00 -9.8397E-01 -9.8185E-01 -9.0188E-01 -8.9998E-01 -8.8081E-01
-7.1976E-01 -7.1343E-01 -7.0958E-01 -4.7609E-01 -2.4810E-01 -1.3642E-01
-1.9091E-02 1.4954E-01 1.6424E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4472E+00 at reduced coord. 0.7500 0.4750 0.0234
, Minimum= 1.7368E-08 at reduced coord. 0.6500 0.3250 0.5313
ETOT 1 -77.834756015896 -7.783E+01 8.399E-02 2.351E+04 1.982E-02
1.994E-02
scprqt: <Vxc>= -1.2904399E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 2.76286E+00 2.49620E+00 2.13081E+00 2.13081E+00 1.55524E+00
6-10 : 1.47574E+00 1.47574E+00 1.46763E+00 1.27331E+00 1.27331E+00
11-15: 1.22210E+00 1.17431E+00 1.14499E+00 1.14499E+00 1.12243E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Simple mixing update:
residual square of the potential : 18168.1338107438
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.01E-03 1.07E-03 6.94E-04 1.17E-04 2.29E-05 3.51E-03 8.10E-03
2.04E-03
res: 7.78E-04 1.17E-02 1.82E-02 1.19E-03 2.12E-02 6.19E-03 2.72E-02
ene: -7.40E-01 -3.55E-01 -3.53E-01 -2.87E-01 -2.85E-01 -2.81E-01 -2.04E-01
-8.97E-02
ene: -7.88E-02 -2.30E-02 6.29E-02 6.30E-02 2.03E-01 2.06E-01 4.28E-01
res: 3.71E-06 2.65E-06 1.20E-07 5.95E-07 2.63E-08 4.95E-05 4.45E-06
3.64E-05
res: 1.48E-06 4.70E-05 1.14E-04 7.27E-05 3.50E-05 3.59E-04 1.45E-03
ene: -7.40E-01 -3.55E-01 -3.53E-01 -2.87E-01 -2.85E-01 -2.83E-01 -2.04E-01
-9.12E-02
ene: -7.88E-02 -2.60E-02 5.73E-02 5.88E-02 1.80E-01 1.94E-01 3.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4422
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.4046E-01 -3.5526E-01 -3.5322E-01 -2.8745E-01 -2.8528E-01 -2.8345E-01
-2.0436E-01 -9.1197E-02 -7.8837E-02 -2.5987E-02 5.7346E-02 5.8836E-02
1.8039E-01 1.9355E-01 3.8264E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.68E-03 1.83E-03 6.57E-04 1.18E-03 3.69E-05 2.18E-03 5.13E-03
7.70E-04
res: 7.02E-03 1.24E-02 1.64E-02 4.99E-03 1.98E-02 5.05E-03 2.81E-02
ene: -7.30E-01 -3.57E-01 -3.42E-01 -2.97E-01 -2.86E-01 -2.82E-01 -1.69E-01
-1.54E-01
ene: -1.10E-01 3.76E-02 9.35E-02 1.44E-01 2.07E-01 2.31E-01 3.79E-01
res: 2.31E-05 1.47E-05 1.16E-07 3.49E-05 5.10E-08 7.68E-06 1.77E-04
1.02E-05
res: 2.54E-07 6.67E-04 2.50E-04 2.47E-03 8.32E-05 2.04E-04 2.19E-03
ene: -7.30E-01 -3.57E-01 -3.42E-01 -2.99E-01 -2.86E-01 -2.82E-01 -1.75E-01
-1.55E-01
ene: -1.10E-01 2.31E-02 7.51E-02 9.43E-02 2.03E-01 2.14E-01 3.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4428
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3047E-01 -3.5714E-01 -3.4195E-01 -2.9886E-01 -2.8604E-01 -2.8213E-01
-1.7452E-01 -1.5474E-01 -1.1017E-01 2.3101E-02 7.5085E-02 9.4288E-02
2.0314E-01 2.1436E-01 3.0577E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.76E-03 1.55E-03 8.00E-04 7.79E-04 4.33E-05 2.13E-03 4.78E-03
1.97E-03
res: 7.02E-03 1.27E-02 1.74E-02 2.25E-03 1.12E-02 1.50E-02 5.17E-03
ene: -7.32E-01 -3.57E-01 -3.44E-01 -2.96E-01 -2.86E-01 -2.82E-01 -1.77E-01
-1.41E-01
ene: -1.05E-01 2.59E-02 8.12E-02 8.88E-02 2.11E-01 2.28E-01 3.18E-01
res: 4.79E-06 2.88E-06 2.17E-06 1.39E-05 1.79E-07 9.95E-06 7.98E-05
8.21E-06
res: 2.22E-05 1.52E-04 1.38E-04 2.78E-05 2.03E-04 1.94E-04 2.10E-05
ene: -7.33E-01 -3.57E-01 -3.45E-01 -2.97E-01 -2.86E-01 -2.82E-01 -1.81E-01
-1.41E-01
ene: -1.06E-01 1.36E-02 7.14E-02 8.51E-02 2.01E-01 2.07E-01 3.18E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4434
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3275E-01 -3.5703E-01 -3.4460E-01 -2.9665E-01 -2.8598E-01 -2.8239E-01
-1.8096E-01 -1.4129E-01 -1.0564E-01 1.3620E-02 7.1393E-02 8.5111E-02
2.0073E-01 2.0692E-01 3.1789E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.45E-03 2.54E-03 5.13E-04 2.19E-03 5.09E-05 1.45E-03 7.24E-03
5.64E-04
res: 5.15E-03 1.24E-02 4.25E-03 9.19E-03 5.31E-03 1.68E-02 9.25E-03
ene: -7.16E-01 -3.51E-01 -3.24E-01 -3.05E-01 -2.87E-01 -2.81E-01 -2.16E-01
-1.49E-01
ene: -1.33E-01 1.01E-01 1.04E-01 1.67E-01 2.24E-01 2.74E-01 3.23E-01
res: 3.13E-05 2.06E-05 1.01E-07 4.07E-05 5.40E-08 1.81E-05 4.73E-05
1.04E-08
res: 5.65E-05 3.83E-05 1.48E-04 1.24E-04 1.25E-05 7.86E-04 1.22E-03
ene: -7.17E-01 -3.52E-01 -3.24E-01 -3.08E-01 -2.87E-01 -2.82E-01 -2.19E-01
-1.49E-01
ene: -1.37E-01 8.10E-02 9.65E-02 1.53E-01 2.23E-01 2.35E-01 2.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4440
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1724E-01 -3.5241E-01 -3.2426E-01 -3.0822E-01 -2.8697E-01 -2.8158E-01
-2.1856E-01 -1.4927E-01 -1.3747E-01 8.1026E-02 9.6548E-02 1.5257E-01
2.2296E-01 2.3539E-01 2.8233E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.32E-03 1.97E-03 9.09E-04 1.96E-03 1.52E-04 1.55E-03 6.74E-03
3.63E-03
res: 5.34E-03 1.34E-02 5.80E-03 5.82E-03 5.51E-02 1.10E-02 8.00E-03
ene: -7.19E-01 -3.54E-01 -3.27E-01 -3.04E-01 -2.87E-01 -2.81E-01 -2.03E-01
-1.43E-01
ene: -1.40E-01 7.75E-02 1.00E-01 1.93E-01 2.22E-01 2.79E-01 3.52E-01
res: 8.89E-06 9.37E-06 1.94E-06 3.89E-05 3.58E-06 4.87E-06 2.32E-05
4.24E-05
res: 4.74E-05 2.77E-04 1.19E-04 3.17E-03 3.30E-05 6.45E-04 2.42E-03
ene: -7.20E-01 -3.54E-01 -3.28E-01 -3.06E-01 -2.87E-01 -2.81E-01 -2.05E-01
-1.47E-01
ene: -1.44E-01 7.01E-02 9.28E-02 1.43E-01 2.20E-01 2.45E-01 2.77E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4446
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1970E-01 -3.5401E-01 -3.2758E-01 -3.0650E-01 -2.8714E-01 -2.8143E-01
-2.0476E-01 -1.4709E-01 -1.4439E-01 7.0134E-02 9.2818E-02 1.4265E-01
2.1952E-01 2.4545E-01 2.7674E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.53E-03 1.87E-03 9.41E-04 1.68E-03 3.71E-04 1.65E-03 6.70E-03
3.60E-03
res: 5.03E-03 1.32E-02 6.85E-03 3.93E-03 8.70E-03 2.73E-03 1.50E-02
ene: -7.20E-01 -3.54E-01 -3.29E-01 -3.03E-01 -2.87E-01 -2.80E-01 -1.91E-01
-1.52E-01
ene: -1.46E-01 8.01E-02 1.01E-01 1.51E-01 2.23E-01 2.72E-01 4.13E-01
res: 1.29E-05 2.52E-06 6.46E-07 2.78E-05 9.52E-06 3.53E-05 3.78E-05
7.00E-06
res: 2.75E-05 1.76E-04 1.16E-04 2.28E-04 2.97E-05 3.03E-03 2.33E-03
ene: -7.21E-01 -3.55E-01 -3.29E-01 -3.05E-01 -2.88E-01 -2.81E-01 -1.93E-01
-1.52E-01
ene: -1.48E-01 6.54E-02 9.09E-02 1.35E-01 2.18E-01 2.60E-01 3.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4452
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.2107E-01 -3.5455E-01 -3.2913E-01 -3.0520E-01 -2.8760E-01 -2.8140E-01
-1.9322E-01 -1.5239E-01 -1.4818E-01 6.5387E-02 9.0883E-02 1.3501E-01
2.1832E-01 2.6042E-01 3.7799E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.74E-03 3.75E-04 2.47E-03 8.37E-04 2.42E-03 5.58E-05 7.23E-03
4.26E-04
res: 4.02E-03 9.72E-03 1.43E-02 1.10E-03 3.08E-03 3.14E-03 3.13E-03
ene: -7.10E-01 -3.44E-01 -3.14E-01 -3.10E-01 -2.87E-01 -2.84E-01 -2.47E-01
-1.68E-01
ene: -1.17E-01 1.07E-01 1.43E-01 1.96E-01 2.29E-01 2.31E-01 2.77E-01
res: 2.31E-05 9.67E-07 9.78E-08 1.05E-05 5.59E-08 4.01E-06 1.59E-05
6.83E-09
res: 1.13E-05 1.75E-06 4.43E-05 1.74E-04 2.06E-06 1.45E-05 6.94E-04
ene: -7.11E-01 -3.44E-01 -3.14E-01 -3.11E-01 -2.87E-01 -2.84E-01 -2.48E-01
-1.68E-01
ene: -1.19E-01 1.07E-01 1.30E-01 1.84E-01 2.29E-01 2.30E-01 2.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4458
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1105E-01 -3.4435E-01 -3.1409E-01 -3.1150E-01 -2.8739E-01 -2.8398E-01
-2.4792E-01 -1.6800E-01 -1.1932E-01 1.0687E-01 1.2962E-01 1.8442E-01
2.2878E-01 2.2963E-01 2.5423E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.34E-03 6.38E-04 2.23E-03 1.24E-03 2.25E-03 1.95E-04 7.15E-03
4.56E-03
res: 3.75E-03 8.42E-03 9.22E-03 1.32E-03 2.91E-03 1.25E-02 1.09E-02
ene: -7.10E-01 -3.43E-01 -3.13E-01 -3.10E-01 -2.88E-01 -2.83E-01 -2.44E-01
-1.70E-01
ene: -1.18E-01 1.08E-01 1.46E-01 2.07E-01 2.31E-01 2.39E-01 4.42E-01
res: 1.86E-05 7.53E-06 2.66E-06 1.28E-05 1.45E-06 9.78E-06 3.27E-05
6.39E-05
res: 1.11E-05 3.12E-06 3.30E-04 1.26E-03 4.86E-06 6.16E-04 6.17E-03
ene: -7.11E-01 -3.44E-01 -3.13E-01 -3.11E-01 -2.88E-01 -2.84E-01 -2.46E-01
-1.74E-01
ene: -1.19E-01 1.08E-01 1.32E-01 1.91E-01 2.26E-01 2.31E-01 2.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4464
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1110E-01 -3.4395E-01 -3.1337E-01 -3.1110E-01 -2.8787E-01 -2.8357E-01
-2.4626E-01 -1.7396E-01 -1.1949E-01 1.0791E-01 1.3169E-01 1.9083E-01
2.2567E-01 2.3066E-01 2.7000E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.73E-03 1.05E-03 1.63E-03 1.41E-03 1.82E-03 5.82E-04 7.08E-03
4.95E-03
res: 3.04E-03 1.02E-02 7.88E-03 1.50E-03 1.16E-02 2.74E-03 4.05E-03
ene: -7.10E-01 -3.42E-01 -3.12E-01 -3.09E-01 -2.89E-01 -2.82E-01 -2.39E-01
-1.86E-01
ene: -1.18E-01 1.11E-01 1.49E-01 2.01E-01 2.35E-01 2.37E-01 3.72E-01
res: 1.99E-05 7.33E-06 1.89E-06 1.34E-05 6.97E-06 1.06E-05 2.08E-05
3.95E-05
res: 1.37E-05 7.06E-06 1.99E-04 9.73E-05 6.00E-04 1.77E-05 2.84E-03
ene: -7.11E-01 -3.43E-01 -3.12E-01 -3.10E-01 -2.89E-01 -2.83E-01 -2.41E-01
-1.89E-01
ene: -1.20E-01 1.10E-01 1.32E-01 1.98E-01 2.26E-01 2.36E-01 2.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4470
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1122E-01 -3.4310E-01 -3.1174E-01 -3.1014E-01 -2.8904E-01 -2.8255E-01
-2.4095E-01 -1.8868E-01 -1.1986E-01 1.1018E-01 1.3193E-01 1.9808E-01
2.2636E-01 2.3636E-01 2.9611E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.82E-03 1.24E-03 1.23E-03 1.33E-03 1.27E-03 9.92E-04 6.89E-03
5.39E-03
res: 2.38E-03 1.15E-02 1.92E-03 6.79E-03 7.38E-03 3.94E-03 3.53E-03
ene: -7.10E-01 -3.42E-01 -3.10E-01 -3.08E-01 -2.89E-01 -2.81E-01 -2.30E-01
-2.03E-01
ene: -1.19E-01 1.14E-01 1.44E-01 2.12E-01 2.45E-01 2.49E-01 3.38E-01
res: 1.68E-05 6.68E-06 8.37E-07 1.07E-05 1.53E-05 1.25E-05 2.44E-05
1.71E-05
res: 1.10E-05 1.41E-05 1.58E-04 3.63E-04 4.73E-06 9.40E-04 1.43E-03
ene: -7.11E-01 -3.42E-01 -3.10E-01 -3.09E-01 -2.90E-01 -2.82E-01 -2.33E-01
-2.04E-01
ene: -1.20E-01 1.12E-01 1.31E-01 2.01E-01 2.41E-01 2.43E-01 3.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4476
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1132E-01 -3.4247E-01 -3.1045E-01 -3.0928E-01 -2.9005E-01 -2.8162E-01
-2.3264E-01 -2.0425E-01 -1.2015E-01 1.1191E-01 1.3123E-01 2.0098E-01
2.4129E-01 2.4323E-01 3.1344E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.33E-03 1.27E-03 1.81E-03 2.16E-03 1.36E-03 1.82E-04 7.24E-03
4.15E-03
res: 4.34E-03 1.30E-02 6.92E-03 2.91E-03 5.63E-02 3.85E-03 9.28E-03
ene: -7.14E-01 -3.48E-01 -3.19E-01 -3.07E-01 -2.87E-01 -2.81E-01 -2.30E-01
-1.60E-01
ene: -1.25E-01 1.04E-01 1.15E-01 2.10E-01 2.30E-01 2.50E-01 3.41E-01
res: 1.51E-05 5.99E-06 2.53E-06 3.09E-05 3.08E-06 9.07E-06 1.64E-05
6.30E-05
res: 3.92E-05 2.99E-05 4.36E-04 1.56E-03 3.79E-06 1.98E-03 2.81E-03
ene: -7.14E-01 -3.49E-01 -3.19E-01 -3.10E-01 -2.88E-01 -2.82E-01 -2.31E-01
-1.64E-01
ene: -1.29E-01 1.02E-01 1.03E-01 1.76E-01 2.28E-01 2.29E-01 2.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4482
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1421E-01 -3.4892E-01 -3.1894E-01 -3.0955E-01 -2.8761E-01 -2.8202E-01
-2.3101E-01 -1.6408E-01 -1.2870E-01 1.0213E-01 1.0316E-01 1.7563E-01
2.2832E-01 2.2932E-01 2.9544E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.02E-03 8.00E-04 7.92E-04 1.43E-03 1.27E-03 1.12E-03 6.69E-03
5.85E-03
res: 1.77E-03 8.93E-03 9.68E-03 6.41E-04 9.94E-03 1.99E-03 3.41E-03
ene: -7.08E-01 -3.35E-01 -3.10E-01 -3.04E-01 -2.90E-01 -2.80E-01 -2.46E-01
-2.14E-01
ene: -1.12E-01 1.20E-01 1.76E-01 2.14E-01 2.40E-01 2.57E-01 3.37E-01
res: 1.73E-05 5.21E-06 4.90E-06 1.17E-06 9.64E-06 1.01E-05 2.32E-05
2.75E-05
res: 4.48E-06 1.83E-06 2.08E-04 1.11E-04 5.85E-06 4.06E-04 1.26E-03
ene: -7.09E-01 -3.36E-01 -3.10E-01 -3.04E-01 -2.91E-01 -2.81E-01 -2.48E-01
-2.17E-01
ene: -1.13E-01 1.20E-01 1.66E-01 2.10E-01 2.39E-01 2.47E-01 2.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4488
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0886E-01 -3.3586E-01 -3.1006E-01 -3.0433E-01 -2.9074E-01 -2.8081E-01
-2.4789E-01 -2.1677E-01 -1.1278E-01 1.2007E-01 1.6581E-01 2.1046E-01
2.3940E-01 2.4680E-01 2.8747E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.92E-03 5.13E-04 2.43E-04 8.17E-04 8.86E-04 1.51E-03 6.35E-03
6.42E-03
res: 1.04E-03 1.04E-02 2.65E-04 1.29E-02 5.35E-03 1.33E-03 3.07E-03
ene: -7.06E-01 -3.30E-01 -3.10E-01 -3.01E-01 -2.91E-01 -2.70E-01 -2.52E-01
-2.38E-01
ene: -1.09E-01 1.28E-01 1.97E-01 2.34E-01 2.38E-01 2.63E-01 3.01E-01
res: 2.25E-05 5.40E-07 1.38E-06 1.03E-06 4.81E-06 7.21E-06 1.62E-05
1.72E-05
res: 1.37E-06 4.06E-07 1.48E-04 1.48E-04 4.02E-06 1.70E-04 2.05E-04
ene: -7.08E-01 -3.30E-01 -3.10E-01 -3.01E-01 -2.92E-01 -2.71E-01 -2.53E-01
-2.40E-01
ene: -1.09E-01 1.28E-01 1.89E-01 2.23E-01 2.38E-01 2.60E-01 2.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4494
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.0757E-01 -3.3026E-01 -3.0976E-01 -3.0126E-01 -2.9194E-01 -2.7117E-01
-2.5303E-01 -2.4044E-01 -1.0889E-01 1.2811E-01 1.8909E-01 2.2308E-01
2.3790E-01 2.6042E-01 2.8998E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.43E-03 1.82E-03 7.86E-04 1.60E-03 9.21E-05 1.88E-03 5.91E-03
2.78E-03
res: 6.48E-03 1.27E-02 1.17E-02 3.43E-03 4.19E-02 1.10E-02 7.04E-03
ene: -7.26E-01 -3.56E-01 -3.37E-01 -2.99E-01 -2.86E-01 -2.81E-01 -1.72E-01
-1.58E-01
ene: -1.24E-01 4.65E-02 9.96E-02 1.16E-01 2.09E-01 2.46E-01 2.92E-01
res: 3.20E-06 2.42E-06 1.32E-06 4.52E-05 2.02E-06 7.02E-06 1.44E-05
6.91E-05
res: 2.73E-05 1.50E-04 2.31E-04 1.07E-04 4.20E-06 1.59E-04 1.50E-04
ene: -7.26E-01 -3.57E-01 -3.37E-01 -3.02E-01 -2.87E-01 -2.82E-01 -1.73E-01
-1.63E-01
ene: -1.26E-01 3.99E-02 8.19E-02 1.10E-01 2.09E-01 2.30E-01 2.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4500
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.2633E-01 -3.5670E-01 -3.3671E-01 -3.0207E-01 -2.8656E-01 -2.8173E-01
-1.7335E-01 -1.6290E-01 -1.2647E-01 3.9911E-02 8.1881E-02 1.1010E-01
2.0864E-01 2.3004E-01 2.8920E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.54E-03 1.67E-03 1.14E-03 1.47E-03 7.44E-04 1.39E-03 7.04E-03
4.52E-03
res: 3.47E-03 1.28E-02 3.86E-03 5.00E-03 8.92E-03 9.69E-03 5.25E-03
ene: -7.15E-01 -3.49E-01 -3.20E-01 -3.06E-01 -2.88E-01 -2.81E-01 -2.11E-01
-1.80E-01
ene: -1.32E-01 1.06E-01 1.09E-01 1.84E-01 2.35E-01 2.59E-01 3.77E-01
res: 1.50E-05 6.56E-06 6.52E-07 1.68E-05 1.57E-05 2.18E-05 2.43E-05
1.29E-05
res: 9.91E-06 5.00E-05 1.68E-04 3.11E-04 2.01E-05 7.52E-04 1.41E-02
ene: -7.16E-01 -3.50E-01 -3.20E-01 -3.08E-01 -2.89E-01 -2.81E-01 -2.13E-01
-1.81E-01
ene: -1.33E-01 9.62E-02 1.01E-01 1.66E-01 2.32E-01 2.56E-01 3.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4506
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.1570E-01 -3.4973E-01 -3.1987E-01 -3.0767E-01 -2.8889E-01 -2.8140E-01
-2.1314E-01 -1.8089E-01 -1.3294E-01 9.6237E-02 1.0121E-01 1.6631E-01
2.3213E-01 2.5625E-01 3.2371E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.13E-03 1.35E-03 8.20E-04 3.03E-04 3.04E-05 2.48E-03 3.59E-03
7.63E-03
res: 1.37E-03 1.22E-02 1.81E-02 1.55E-03 5.54E-03 6.34E-03 4.59E-02
ene: -7.37E-01 -3.56E-01 -3.50E-01 -2.91E-01 -2.86E-01 -2.83E-01 -1.95E-01
-1.10E-01
ene: -8.80E-02 -6.82E-03 6.81E-02 7.20E-02 1.93E-01 2.07E-01 3.50E-01
res: 4.37E-06 3.68E-06 2.18E-06 2.35E-06 8.63E-08 1.30E-05 1.39E-05
2.76E-05
res: 7.51E-06 8.91E-06 4.26E-05 2.11E-05 5.35E-06 1.52E-04 1.54E-05
ene: -7.38E-01 -3.56E-01 -3.50E-01 -2.91E-01 -2.86E-01 -2.83E-01 -1.96E-01
-1.12E-01
ene: -8.84E-02 -9.21E-03 6.32E-02 6.69E-02 1.89E-01 1.96E-01 3.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4512
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-7.3774E-01 -3.5613E-01 -3.5028E-01 -2.9119E-01 -2.8552E-01 -2.8305E-01
-1.9574E-01 -1.1221E-01 -8.8402E-02 -9.2064E-03 6.3246E-02 6.6938E-02
1.8949E-01 1.9587E-01 3.5001E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3815E+00 at reduced coord. 0.7250 0.4500 0.0547
, Minimum= 3.2610E-07 at reduced coord. 0.6000 0.2250 0.5313
ETOT 2 -77.927056894257 -9.230E-02 1.414E-02 4.795E+02 2.305E-02
3.112E-03
scprqt: <Vxc>= -1.6293979E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.910 0.903E-01
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.65E-03 3.75E-04 3.14E-04 1.04E-04 4.66E-06 3.02E-04 4.31E-03
1.98E-03
res: 4.59E-04 4.45E-03 1.94E-03 4.46E-03 1.38E-03 3.81E-03 1.79E-03
ene: -8.98E-01 -4.76E-01 -4.75E-01 -3.97E-01 -3.95E-01 -3.92E-01 -3.37E-01
-2.40E-01
ene: -2.35E-01 -1.17E-01 -1.10E-02 3.31E-02 1.43E-01 1.45E-01 3.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4518
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.9810E-01 -4.7626E-01 -4.7455E-01 -3.9744E-01 -3.9481E-01 -3.9168E-01
-3.3730E-01 -2.3983E-01 -2.3492E-01 -1.1729E-01 -1.0987E-02 3.3121E-02
1.4288E-01 1.4458E-01 3.0986E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.23E-03 7.89E-04 2.92E-04 3.54E-04 6.63E-06 3.14E-04 3.67E-03
2.36E-03
res: 4.46E-04 4.48E-03 4.28E-03 2.91E-03 2.64E-03 1.79E-03 2.01E-03
ene: -8.91E-01 -4.77E-01 -4.64E-01 -4.10E-01 -3.95E-01 -3.91E-01 -3.13E-01
-2.87E-01
ene: -2.60E-01 -6.88E-02 4.19E-03 6.51E-02 1.61E-01 1.75E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4524
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.9072E-01 -4.7653E-01 -4.6376E-01 -4.1008E-01 -3.9543E-01 -3.9082E-01
-3.1327E-01 -2.8691E-01 -2.5977E-01 -6.8787E-02 4.1911E-03 6.5073E-02
1.6099E-01 1.7548E-01 2.2651E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.34E-03 5.91E-04 3.61E-04 3.35E-04 7.23E-06 3.15E-04 3.79E-03
2.00E-03
res: 1.08E-03 4.49E-03 4.37E-03 3.00E-03 2.98E-03 1.85E-03 1.60E-03
ene: -8.92E-01 -4.77E-01 -4.66E-01 -4.08E-01 -3.95E-01 -3.91E-01 -3.18E-01
-2.76E-01
ene: -2.56E-01 -7.87E-02 4.99E-04 5.73E-02 1.57E-01 1.68E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4530
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.9238E-01 -4.7674E-01 -4.6630E-01 -4.0774E-01 -3.9539E-01 -3.9096E-01
-3.1812E-01 -2.7634E-01 -2.5557E-01 -7.8690E-02 4.9852E-04 5.7265E-02
1.5652E-01 1.6810E-01 2.4224E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 2.47E-03 1.48E-03 2.80E-04 3.01E-04 8.72E-06 3.20E-04 2.10E-03
3.13E-04
res: 2.39E-03 3.89E-03 2.60E-03 2.50E-03 3.49E-04 2.76E-03 3.28E-03
ene: -8.81E-01 -4.71E-01 -4.47E-01 -4.20E-01 -3.96E-01 -3.92E-01 -3.38E-01
-2.93E-01
ene: -2.88E-01 -4.67E-03 3.15E-02 1.23E-01 1.54E-01 1.89E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4536
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.8118E-01 -4.7058E-01 -4.4676E-01 -4.1994E-01 -3.9619E-01 -3.9158E-01
-3.3798E-01 -2.9255E-01 -2.8818E-01 -4.6667E-03 3.1547E-02 1.2340E-01
1.5377E-01 1.8947E-01 2.3340E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.63E-03 1.27E-03 3.39E-04 3.23E-04 1.18E-05 3.21E-04 2.17E-03
7.04E-04
res: 2.76E-03 4.06E-03 3.15E-03 2.99E-03 7.59E-04 2.02E-03 3.74E-03
ene: -8.83E-01 -4.72E-01 -4.50E-01 -4.18E-01 -3.96E-01 -3.91E-01 -3.27E-01
-2.92E-01
ene: -2.90E-01 -1.74E-02 2.55E-02 1.11E-01 1.70E-01 1.86E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4542
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.8293E-01 -4.7232E-01 -4.5001E-01 -4.1821E-01 -3.9634E-01 -3.9102E-01
-3.2726E-01 -2.9247E-01 -2.8954E-01 -1.7399E-02 2.5482E-02 1.1055E-01
1.7016E-01 1.8587E-01 2.2046E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.59E-03 8.43E-04 3.93E-04 3.44E-04 1.62E-05 3.23E-04 1.59E-03
1.39E-03
res: 2.96E-03 4.26E-03 3.48E-03 3.62E-03 1.11E-03 2.52E-03 2.65E-03
ene: -8.84E-01 -4.73E-01 -4.51E-01 -4.17E-01 -3.97E-01 -3.91E-01 -3.18E-01
-2.95E-01
ene: -2.92E-01 -2.25E-02 2.25E-02 1.04E-01 1.84E-01 1.85E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4548
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.8383E-01 -4.7288E-01 -4.5146E-01 -4.1697E-01 -3.9672E-01 -3.9078E-01
-3.1813E-01 -2.9485E-01 -2.9161E-01 -2.2515E-02 2.2485E-02 1.0395E-01
1.8376E-01 1.8543E-01 2.1494E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.04E-03 1.72E-03 2.79E-04 4.10E-04 9.50E-06 3.41E-04 1.60E-03
2.66E-04
res: 1.84E-03 5.84E-04 2.71E-03 3.98E-03 1.50E-03 5.42E-04 3.23E-03
ene: -8.77E-01 -4.63E-01 -4.37E-01 -4.23E-01 -3.97E-01 -3.96E-01 -3.60E-01
-3.09E-01
ene: -2.78E-01 4.71E-02 5.23E-02 9.84E-02 1.80E-01 2.05E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4554
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.7680E-01 -4.6313E-01 -4.3694E-01 -4.2334E-01 -3.9653E-01 -3.9559E-01
-3.5995E-01 -3.0890E-01 -2.7756E-01 4.7145E-02 5.2271E-02 9.8415E-02
1.8008E-01 2.0460E-01 2.2011E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.97E-03 1.55E-03 3.39E-04 3.87E-04 1.61E-05 3.70E-04 1.65E-03
5.00E-04
res: 1.77E-03 7.55E-04 3.01E-03 3.52E-03 2.54E-03 1.24E-03 1.73E-03
ene: -8.77E-01 -4.63E-01 -4.36E-01 -4.23E-01 -3.97E-01 -3.95E-01 -3.59E-01
-3.13E-01
ene: -2.78E-01 4.56E-02 5.24E-02 1.07E-01 1.84E-01 1.91E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4560
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.7682E-01 -4.6279E-01 -4.3637E-01 -4.2303E-01 -3.9694E-01 -3.9509E-01
-3.5892E-01 -3.1275E-01 -2.7756E-01 4.5574E-02 5.2422E-02 1.0691E-01
1.8377E-01 1.9110E-01 2.3948E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.73E-03 1.27E-03 4.64E-04 3.34E-04 3.05E-05 4.47E-04 1.76E-03
1.18E-03
res: 1.63E-03 1.14E-03 3.67E-03 2.99E-03 3.51E-03 6.54E-04 1.42E-03
ene: -8.77E-01 -4.62E-01 -4.35E-01 -4.22E-01 -3.98E-01 -3.94E-01 -3.56E-01
-3.22E-01
ene: -2.78E-01 4.29E-02 5.27E-02 1.27E-01 1.79E-01 1.94E-01 2.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4566
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.7688E-01 -4.6219E-01 -4.3504E-01 -4.2228E-01 -3.9788E-01 -3.9385E-01
-3.5567E-01 -3.2246E-01 -2.7755E-01 4.2886E-02 5.2734E-02 1.2661E-01
1.7904E-01 1.9386E-01 2.5998E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.51E-03 1.18E-03 5.67E-04 2.92E-04 3.71E-05 5.09E-04 1.72E-03
2.10E-03
res: 1.53E-03 1.45E-03 3.99E-03 3.40E-03 3.32E-03 2.23E-04 1.94E-03
ene: -8.77E-01 -4.62E-01 -4.34E-01 -4.22E-01 -3.99E-01 -3.93E-01 -3.50E-01
-3.33E-01
ene: -2.78E-01 4.16E-02 5.30E-02 1.44E-01 1.74E-01 2.05E-01 2.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4572
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.7693E-01 -4.6160E-01 -4.3393E-01 -4.2165E-01 -3.9869E-01 -3.9271E-01
-3.5005E-01 -3.3323E-01 -2.7756E-01 4.1589E-02 5.2960E-02 1.4388E-01
1.7427E-01 2.0517E-01 2.5720E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 2.20E-03 1.52E-03 3.34E-04 3.03E-04 1.41E-05 3.38E-04 1.90E-03
5.56E-04
res: 1.99E-03 1.99E-03 3.57E-03 2.13E-03 3.26E-03 3.44E-04 2.30E-03
ene: -8.79E-01 -4.67E-01 -4.42E-01 -4.21E-01 -3.97E-01 -3.93E-01 -3.48E-01
-3.04E-01
ene: -2.83E-01 1.60E-02 4.07E-02 1.32E-01 1.53E-01 1.93E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4578
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.7902E-01 -4.6727E-01 -4.4172E-01 -4.2141E-01 -3.9672E-01 -3.9261E-01
-3.4776E-01 -3.0412E-01 -2.8283E-01 1.6026E-02 4.0740E-02 1.3160E-01
1.5306E-01 1.9283E-01 2.5132E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.29E-03 1.21E-03 3.18E-04 4.57E-04 7.09E-05 8.70E-04 1.66E-03
1.85E-03
res: 1.13E-03 4.60E-04 3.95E-03 3.72E-03 7.61E-04 2.56E-03 1.95E-03
ene: -8.75E-01 -4.56E-01 -4.28E-01 -4.23E-01 -3.99E-01 -3.94E-01 -3.62E-01
-3.43E-01
ene: -2.73E-01 6.58E-02 6.89E-02 1.28E-01 1.93E-01 2.10E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4584
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.7519E-01 -4.5634E-01 -4.2779E-01 -4.2258E-01 -3.9923E-01 -3.9357E-01
-3.6218E-01 -3.4270E-01 -2.7339E-01 6.5786E-02 6.8906E-02 1.2774E-01
1.9284E-01 2.0956E-01 2.4722E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.03E-03 1.15E-03 2.16E-04 2.52E-04 1.34E-04 1.48E-03 1.61E-03
2.21E-03
res: 4.44E-04 8.04E-05 3.93E-03 3.13E-03 2.87E-04 1.93E-03 2.37E-03
ene: -8.74E-01 -4.52E-01 -4.23E-01 -4.23E-01 -4.00E-01 -3.88E-01 -3.72E-01
-3.55E-01
ene: -2.71E-01 7.53E-02 8.25E-02 1.40E-01 1.92E-01 2.09E-01 2.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4590
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.7427E-01 -4.5217E-01 -4.2309E-01 -4.2259E-01 -4.0014E-01 -3.8800E-01
-3.7196E-01 -3.5505E-01 -2.7112E-01 7.5309E-02 8.2528E-02 1.3993E-01
1.9174E-01 2.0913E-01 2.6106E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.02E-03 8.80E-04 3.49E-04 3.62E-04 9.49E-06 3.16E-04 2.15E-03
3.41E-03
res: 9.31E-04 4.35E-03 4.01E-03 3.27E-03 1.98E-03 1.84E-03 2.39E-03
ene: -8.88E-01 -4.76E-01 -4.59E-01 -4.14E-01 -3.96E-01 -3.91E-01 -3.05E-01
-3.02E-01
ene: -2.72E-01 -4.96E-02 1.15E-02 8.07E-02 1.70E-01 1.90E-01 2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4596
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.8770E-01 -4.7555E-01 -4.5875E-01 -4.1354E-01 -3.9586E-01 -3.9067E-01
-3.0488E-01 -3.0201E-01 -2.7233E-01 -4.9571E-02 1.1538E-02 8.0699E-02
1.7011E-01 1.8989E-01 2.0617E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 2.00E-03 1.05E-03 5.45E-04 3.04E-04 2.31E-05 3.67E-04 1.59E-03
2.15E-03
res: 2.29E-03 4.20E-03 2.61E-03 3.80E-03 3.53E-04 2.86E-03 2.04E-03
ene: -8.80E-01 -4.68E-01 -4.43E-01 -4.20E-01 -3.98E-01 -3.91E-01 -3.35E-01
-3.15E-01
ene: -2.85E-01 8.68E-03 3.68E-02 1.33E-01 1.67E-01 2.00E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4602
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.8003E-01 -4.6809E-01 -4.4283E-01 -4.1977E-01 -3.9776E-01 -3.9145E-01
-3.3456E-01 -3.1460E-01 -2.8516E-01 8.6760E-03 3.6777E-02 1.3323E-01
1.6717E-01 1.9963E-01 2.4098E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.55E-03 4.23E-04 3.55E-04 2.28E-04 5.50E-06 3.14E-04 4.04E-03
1.94E-03
res: 9.08E-04 4.47E-03 4.46E-03 2.43E-03 1.57E-03 3.57E-03 1.05E-03
ene: -8.96E-01 -4.77E-01 -4.72E-01 -4.02E-01 -3.95E-01 -3.91E-01 -3.30E-01
-2.54E-01
ene: -2.42E-01 -1.03E-01 -7.10E-03 4.12E-02 1.47E-01 1.52E-01 2.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4608
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.9607E-01 -4.7665E-01 -4.7173E-01 -4.0173E-01 -3.9501E-01 -3.9139E-01
-3.2990E-01 -2.5408E-01 -2.4220E-01 -1.0262E-01 -7.1045E-03 4.1244E-02
1.4739E-01 1.5250E-01 2.8025E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4099E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 1.1760E-06 at reduced coord. 0.0000 0.0000 0.6328
ETOT 3 -77.925026321717 2.031E-03 4.487E-03 5.467E+02 5.120E-03
2.007E-03
scprqt: <Vxc>= -1.4849408E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.531 0.474
-0.479E-02
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 8.24E-04 3.38E-04 2.98E-04 7.06E-05 4.78E-07 5.86E-05 1.05E-03
4.79E-04
res: 3.22E-04 9.77E-04 1.05E-03 2.35E-04 5.14E-04 2.10E-04 1.33E-04
ene: -8.15E-01 -4.19E-01 -4.17E-01 -3.48E-01 -3.46E-01 -3.43E-01 -2.66E-01
-1.66E-01
ene: -1.58E-01 -7.46E-02 2.10E-02 4.28E-02 1.59E-01 1.64E-01 3.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4614
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1461E-01 -4.1906E-01 -4.1733E-01 -3.4792E-01 -3.4590E-01 -3.4276E-01
-2.6625E-01 -1.6566E-01 -1.5760E-01 -7.4603E-02 2.0971E-02 4.2820E-02
1.5865E-01 1.6376E-01 3.4302E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 7.22E-04 4.33E-04 2.76E-04 2.16E-04 7.04E-07 5.71E-05 8.46E-04
6.51E-04
res: 3.17E-04 1.15E-03 8.91E-04 3.24E-04 3.15E-04 2.58E-04 3.70E-04
ene: -8.06E-01 -4.19E-01 -4.07E-01 -3.59E-01 -3.47E-01 -3.42E-01 -2.40E-01
-2.22E-01
ene: -1.85E-01 -2.43E-02 3.58E-02 7.62E-02 1.78E-01 1.91E-01 2.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4620
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0602E-01 -4.1922E-01 -4.0651E-01 -3.5877E-01 -3.4656E-01 -3.4187E-01
-2.4039E-01 -2.2205E-01 -1.8512E-01 -2.4305E-02 3.5838E-02 7.6213E-02
1.7831E-01 1.9087E-01 2.6422E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 7.43E-04 3.67E-04 3.14E-04 2.05E-04 8.12E-07 5.75E-05 8.92E-04
5.64E-04
res: 4.15E-04 1.11E-03 9.36E-04 3.09E-04 3.64E-04 2.58E-04 2.92E-04
ene: -8.08E-01 -4.20E-01 -4.09E-01 -3.57E-01 -3.47E-01 -3.42E-01 -2.46E-01
-2.10E-01
ene: -1.81E-01 -3.38E-02 3.23E-02 6.82E-02 1.75E-01 1.83E-01 2.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4626
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0796E-01 -4.1951E-01 -4.0903E-01 -3.5665E-01 -3.4651E-01 -3.4201E-01
-2.4589E-01 -2.0982E-01 -1.8082E-01 -3.3800E-02 3.2340E-02 6.8220E-02
1.7467E-01 1.8343E-01 2.7870E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 5.61E-04 6.22E-04 2.52E-04 2.13E-04 9.86E-07 5.68E-05 6.22E-04
2.75E-04
res: 5.24E-04 1.07E-03 4.61E-04 3.09E-04 7.97E-04 5.20E-05 3.34E-04
ene: -7.95E-01 -4.12E-01 -3.90E-01 -3.68E-01 -3.47E-01 -3.43E-01 -2.80E-01
-2.20E-01
ene: -2.10E-01 3.75E-02 5.97E-02 1.35E-01 1.94E-01 2.04E-01 2.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4632
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9479E-01 -4.1214E-01 -3.8966E-01 -3.6788E-01 -3.4738E-01 -3.4266E-01
-2.8049E-01 -2.2033E-01 -2.1009E-01 3.7487E-02 5.9697E-02 1.3540E-01
1.9383E-01 2.0350E-01 2.5166E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 5.82E-04 5.50E-04 2.86E-04 2.16E-04 1.59E-06 5.73E-05 6.28E-04
5.92E-04
res: 3.51E-04 1.13E-03 5.79E-04 3.47E-04 6.23E-04 8.91E-05 3.83E-04
ene: -7.97E-01 -4.14E-01 -3.93E-01 -3.66E-01 -3.48E-01 -3.42E-01 -2.68E-01
-2.18E-01
ene: -2.16E-01 2.57E-02 5.48E-02 1.22E-01 2.00E-01 2.09E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4638
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9685E-01 -4.1434E-01 -3.9275E-01 -3.6622E-01 -3.4753E-01 -3.4204E-01
-2.6799E-01 -2.1790E-01 -2.1553E-01 2.5721E-02 5.4760E-02 1.2241E-01
1.9986E-01 2.0874E-01 2.4029E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 5.89E-04 4.38E-04 3.40E-04 2.22E-04 2.33E-06 5.79E-05 5.21E-04
6.37E-04
res: 5.33E-04 1.15E-03 6.46E-04 3.91E-04 1.29E-04 5.56E-04 3.70E-04
ene: -7.98E-01 -4.15E-01 -3.94E-01 -3.65E-01 -3.48E-01 -3.42E-01 -2.58E-01
-2.22E-01
ene: -2.19E-01 2.10E-02 5.23E-02 1.16E-01 1.98E-01 2.22E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4644
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9801E-01 -4.1529E-01 -3.9412E-01 -3.6499E-01 -3.4793E-01 -3.4179E-01
-2.5761E-01 -2.2192E-01 -2.1854E-01 2.1002E-02 5.2314E-02 1.1618E-01
1.9808E-01 2.2234E-01 2.3404E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 4.79E-04 7.14E-04 2.41E-04 2.53E-04 1.10E-06 6.04E-05 4.86E-04
2.52E-04
res: 4.78E-04 7.10E-04 9.22E-05 1.02E-03 3.15E-04 6.38E-05 3.14E-04
ene: -7.90E-01 -4.03E-01 -3.80E-01 -3.71E-01 -3.48E-01 -3.47E-01 -3.06E-01
-2.37E-01
ene: -1.96E-01 7.60E-02 8.69E-02 1.41E-01 2.01E-01 2.15E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4650
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8959E-01 -4.0263E-01 -3.8008E-01 -3.7111E-01 -3.4774E-01 -3.4723E-01
-3.0648E-01 -2.3739E-01 -1.9632E-01 7.5966E-02 8.6858E-02 1.4120E-01
2.0063E-01 2.1516E-01 2.3318E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 4.62E-04 6.77E-04 2.73E-04 2.47E-04 2.39E-06 7.02E-05 5.00E-04
3.02E-04
res: 4.67E-04 8.14E-04 1.20E-04 9.41E-04 2.68E-04 2.15E-04 1.71E-04
ene: -7.90E-01 -4.03E-01 -3.79E-01 -3.71E-01 -3.48E-01 -3.47E-01 -3.05E-01
-2.42E-01
ene: -1.96E-01 7.65E-02 8.69E-02 1.48E-01 2.04E-01 2.04E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4656
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8963E-01 -4.0262E-01 -3.7924E-01 -3.7076E-01 -3.4817E-01 -3.4656E-01
-3.0508E-01 -2.4238E-01 -1.9639E-01 7.6491E-02 8.6943E-02 1.4819E-01
2.0361E-01 2.0388E-01 2.5120E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 4.23E-04 5.81E-04 3.58E-04 2.32E-04 5.43E-06 9.27E-05 5.11E-04
4.81E-04
res: 4.35E-04 9.69E-04 1.82E-04 8.06E-04 3.33E-04 1.62E-04 2.20E-04
ene: -7.90E-01 -4.03E-01 -3.77E-01 -3.70E-01 -3.49E-01 -3.45E-01 -3.01E-01
-2.55E-01
ene: -1.97E-01 7.76E-02 8.66E-02 1.66E-01 1.95E-01 2.12E-01 2.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4662
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8972E-01 -4.0260E-01 -3.7744E-01 -3.6991E-01 -3.4919E-01 -3.4489E-01
-3.0056E-01 -2.5489E-01 -1.9656E-01 7.7612E-02 8.6646E-02 1.6550E-01
1.9455E-01 2.1195E-01 2.7547E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 4.14E-04 5.71E-04 4.31E-04 2.12E-04 7.22E-06 1.10E-04 5.29E-04
6.52E-04
res: 3.92E-04 1.09E-03 2.34E-04 7.81E-04 5.33E-04 6.26E-05 5.08E-04
ene: -7.90E-01 -4.03E-01 -3.76E-01 -3.69E-01 -3.50E-01 -3.43E-01 -2.93E-01
-2.68E-01
ene: -1.97E-01 7.85E-02 8.61E-02 1.77E-01 1.98E-01 2.21E-01 2.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4668
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8979E-01 -4.0258E-01 -3.7611E-01 -3.6917E-01 -3.5007E-01 -3.4338E-01
-2.9344E-01 -2.6832E-01 -1.9670E-01 7.8452E-02 8.6117E-02 1.7688E-01
1.9763E-01 2.2141E-01 2.8039E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 5.03E-04 6.34E-04 2.76E-04 2.20E-04 2.12E-06 6.30E-05 5.74E-04
3.20E-04
res: 4.72E-04 1.03E-03 3.19E-04 6.93E-04 7.27E-04 8.00E-05 2.71E-04
ene: -7.92E-01 -4.08E-01 -3.85E-01 -3.69E-01 -3.48E-01 -3.44E-01 -2.92E-01
-2.33E-01
ene: -2.03E-01 5.83E-02 6.73E-02 1.54E-01 1.84E-01 2.08E-01 2.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4674
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9224E-01 -4.0827E-01 -3.8453E-01 -3.6923E-01 -3.4794E-01 -3.4373E-01
-2.9172E-01 -2.3337E-01 -2.0330E-01 5.8265E-02 6.7301E-02 1.5419E-01
1.8433E-01 2.0832E-01 2.6807E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.60E-04 5.74E-04 4.29E-04 2.18E-04 1.10E-05 2.01E-04 4.74E-04
6.13E-04
res: 3.55E-04 7.53E-05 1.01E-03 8.92E-04 1.55E-04 3.28E-04 3.49E-04
ene: -7.88E-01 -3.96E-01 -3.70E-01 -3.70E-01 -3.51E-01 -3.43E-01 -3.07E-01
-2.79E-01
ene: -1.91E-01 8.94E-02 1.17E-01 1.68E-01 2.12E-01 2.25E-01 2.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4680
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8774E-01 -3.9610E-01 -3.7029E-01 -3.6999E-01 -3.5066E-01 -3.4348E-01
-3.0704E-01 -2.7946E-01 -1.9124E-01 8.9406E-02 1.1651E-01 1.6794E-01
2.1239E-01 2.2522E-01 2.6418E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.37E-04 5.59E-04 4.21E-04 1.84E-04 1.88E-05 4.48E-04 4.51E-04
6.07E-04
res: 2.51E-04 1.44E-05 1.02E-03 9.13E-04 5.31E-05 3.59E-04 2.27E-04
ene: -7.87E-01 -3.91E-01 -3.70E-01 -3.67E-01 -3.52E-01 -3.35E-01 -3.14E-01
-2.98E-01
ene: -1.88E-01 9.84E-02 1.34E-01 1.81E-01 2.11E-01 2.32E-01 2.72E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4686
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8665E-01 -3.9125E-01 -3.6983E-01 -3.6733E-01 -3.5169E-01 -3.3476E-01
-3.1412E-01 -2.9796E-01 -1.8833E-01 9.8385E-02 1.3389E-01 1.8126E-01
2.1095E-01 2.3237E-01 2.7207E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 6.69E-04 4.46E-04 3.01E-04 2.24E-04 1.15E-06 5.67E-05 7.59E-04
6.16E-04
res: 3.93E-04 1.15E-03 7.95E-04 3.49E-04 2.29E-04 2.62E-04 4.99E-04
ene: -8.02E-01 -4.18E-01 -4.01E-01 -3.62E-01 -3.47E-01 -3.42E-01 -2.39E-01
-2.31E-01
ene: -1.99E-01 -5.40E-03 4.26E-02 9.23E-02 1.86E-01 2.06E-01 2.45E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4692
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0248E-01 -4.1812E-01 -4.0146E-01 -3.6189E-01 -3.4702E-01 -3.4171E-01
-2.3921E-01 -2.3062E-01 -1.9930E-01 -5.4047E-03 4.2601E-02 9.2305E-02
1.8598E-01 2.0601E-01 2.4535E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 4.62E-04 4.95E-04 3.95E-04 2.12E-04 3.67E-06 6.86E-05 4.84E-04
6.41E-04
res: 4.93E-04 1.18E-03 4.50E-04 4.68E-04 6.80E-04 4.80E-05 4.18E-04
ene: -7.93E-01 -4.10E-01 -3.85E-01 -3.67E-01 -3.49E-01 -3.42E-01 -2.76E-01
-2.47E-01
ene: -2.06E-01 5.24E-02 6.46E-02 1.47E-01 2.09E-01 2.13E-01 2.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4698
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9347E-01 -4.0998E-01 -3.8516E-01 -3.6749E-01 -3.4906E-01 -3.4238E-01
-2.7587E-01 -2.4728E-01 -2.0646E-01 5.2360E-02 6.4637E-02 1.4662E-01
2.0890E-01 2.1323E-01 2.6029E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 7.97E-04 3.26E-04 3.16E-04 1.46E-04 5.78E-07 5.82E-05 9.90E-04
5.05E-04
res: 3.92E-04 1.05E-03 1.02E-03 2.63E-04 4.63E-04 2.32E-04 1.80E-04
ene: -8.12E-01 -4.19E-01 -4.14E-01 -3.51E-01 -3.46E-01 -3.42E-01 -2.59E-01
-1.84E-01
ene: -1.66E-01 -5.82E-02 2.49E-02 5.14E-02 1.67E-01 1.67E-01 3.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4704
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1226E-01 -4.1945E-01 -4.1449E-01 -3.5143E-01 -3.4611E-01 -3.4246E-01
-2.5869E-01 -1.8354E-01 -1.6583E-01 -5.8206E-02 2.4894E-02 5.1435E-02
1.6706E-01 1.6732E-01 3.1465E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4022E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 1.4008E-07 at reduced coord. 0.6000 0.2250 0.5313
ETOT 4 -77.992745707255 -6.772E-02 1.176E-03 2.068E+00 1.063E-03
9.438E-04
scprqt: <Vxc>= -1.5393390E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.836 0.794E-01
0.831E-01 0.101E-02
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 5.35E-07 5.57E-06 4.67E-06 5.87E-07 2.94E-08 2.44E-06 1.38E-06
5.31E-06
res: 4.83E-06 3.10E-06 7.34E-07 2.07E-06 2.92E-06 1.89E-07 4.11E-06
ene: -8.19E-01 -4.20E-01 -4.18E-01 -3.49E-01 -3.47E-01 -3.44E-01 -2.71E-01
-1.68E-01
ene: -1.60E-01 -8.01E-02 1.45E-02 3.82E-02 1.54E-01 1.58E-01 3.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4710
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1861E-01 -4.2001E-01 -4.1821E-01 -3.4868E-01 -3.4653E-01 -3.4412E-01
-2.7103E-01 -1.6828E-01 -1.6013E-01 -8.0135E-02 1.4524E-02 3.8150E-02
1.5374E-01 1.5795E-01 3.3841E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 5.91E-07 5.90E-06 4.44E-06 2.12E-06 4.88E-08 2.70E-06 2.61E-06
5.98E-06
res: 4.50E-06 3.06E-06 6.72E-07 1.89E-06 1.06E-07 2.90E-06 2.24E-06
ene: -8.10E-01 -4.21E-01 -4.07E-01 -3.60E-01 -3.47E-01 -3.43E-01 -2.45E-01
-2.24E-01
ene: -1.88E-01 -3.00E-02 2.94E-02 7.17E-02 1.72E-01 1.86E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4716
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1000E-01 -4.2054E-01 -4.0731E-01 -3.5994E-01 -3.4720E-01 -3.4311E-01
-2.4467E-01 -2.2447E-01 -1.8774E-01 -2.9955E-02 2.9379E-02 7.1653E-02
1.7244E-01 1.8597E-01 2.5929E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 5.81E-07 5.84E-06 4.58E-06 1.92E-06 5.77E-08 2.69E-06 2.49E-06
5.92E-06
res: 4.72E-06 3.14E-06 6.89E-07 1.92E-06 1.19E-07 2.89E-06 2.17E-06
ene: -8.12E-01 -4.21E-01 -4.10E-01 -3.58E-01 -3.47E-01 -3.43E-01 -2.50E-01
-2.12E-01
ene: -1.83E-01 -3.94E-02 2.59E-02 6.36E-02 1.69E-01 1.79E-01 2.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4722
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1195E-01 -4.2074E-01 -4.0986E-01 -3.5777E-01 -3.4716E-01 -3.4329E-01
-2.5025E-01 -2.1230E-01 -1.8344E-01 -3.9412E-02 2.5883E-02 6.3646E-02
1.6882E-01 1.7851E-01 2.7387E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 6.73E-07 5.32E-06 3.97E-06 2.84E-06 6.70E-08 2.92E-06 6.26E-06
3.97E-06
res: 2.79E-06 3.11E-06 5.35E-07 1.91E-06 2.87E-06 1.93E-07 2.84E-06
ene: -7.99E-01 -4.14E-01 -3.90E-01 -3.69E-01 -3.48E-01 -3.44E-01 -2.83E-01
-2.23E-01
ene: -2.14E-01 3.18E-02 5.33E-02 1.31E-01 1.89E-01 1.97E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4728
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9875E-01 -4.1411E-01 -3.9026E-01 -3.6922E-01 -3.4804E-01 -3.4350E-01
-2.8272E-01 -2.2315E-01 -2.1408E-01 3.1806E-02 5.3251E-02 1.3084E-01
1.8862E-01 1.9736E-01 2.4655E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 6.47E-07 5.54E-06 4.19E-06 2.67E-06 1.32E-07 2.86E-06 6.15E-06
4.27E-06
res: 2.83E-06 3.03E-06 5.73E-07 1.82E-06 1.08E-07 2.75E-06 2.71E-06
ene: -8.01E-01 -4.16E-01 -3.93E-01 -3.68E-01 -3.48E-01 -3.43E-01 -2.70E-01
-2.21E-01
ene: -2.20E-01 2.00E-02 4.83E-02 1.18E-01 1.94E-01 2.04E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4734
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0082E-01 -4.1610E-01 -3.9343E-01 -3.6754E-01 -3.4819E-01 -3.4303E-01
-2.7023E-01 -2.2068E-01 -2.1956E-01 2.0001E-02 4.8303E-02 1.1790E-01
1.9384E-01 2.0370E-01 2.3515E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 6.50E-07 5.67E-06 4.45E-06 2.53E-06 2.18E-07 2.87E-06 6.00E-06
4.59E-06
res: 2.79E-06 3.01E-06 5.78E-07 1.74E-06 8.35E-08 2.91E-06 2.81E-06
ene: -8.02E-01 -4.17E-01 -3.95E-01 -3.66E-01 -3.49E-01 -3.43E-01 -2.60E-01
-2.25E-01
ene: -2.23E-01 1.53E-02 4.59E-02 1.12E-01 1.92E-01 2.18E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4740
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0198E-01 -4.1692E-01 -3.9488E-01 -3.6629E-01 -3.4861E-01 -3.4285E-01
-2.5988E-01 -2.2468E-01 -2.2259E-01 1.5259E-02 4.5852E-02 1.1171E-01
1.9213E-01 2.1751E-01 2.2885E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 6.76E-07 3.90E-06 3.54E-06 3.13E-06 7.36E-08 2.89E-06 5.38E-06
3.53E-06
res: 2.73E-06 4.33E-07 2.80E-06 1.64E-06 5.00E-07 7.70E-07 3.43E-07
ene: -7.94E-01 -4.05E-01 -3.81E-01 -3.72E-01 -3.48E-01 -3.47E-01 -3.09E-01
-2.40E-01
ene: -2.00E-01 6.96E-02 8.17E-02 1.35E-01 1.94E-01 2.10E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4746
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9354E-01 -4.0523E-01 -3.8052E-01 -3.7249E-01 -3.4841E-01 -3.4735E-01
-3.0883E-01 -2.4037E-01 -2.0020E-01 6.9590E-02 8.1666E-02 1.3514E-01
1.9388E-01 2.1019E-01 2.2869E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 6.80E-07 4.22E-06 3.82E-06 3.12E-06 1.68E-07 3.12E-06 5.55E-06
3.79E-06
res: 2.84E-06 3.69E-07 2.79E-06 2.04E-06 5.18E-07 7.48E-07 8.31E-07
ene: -7.94E-01 -4.05E-01 -3.80E-01 -3.72E-01 -3.49E-01 -3.47E-01 -3.07E-01
-2.45E-01
ene: -2.00E-01 7.01E-02 8.16E-02 1.42E-01 1.97E-01 1.99E-01 2.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4752
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9358E-01 -4.0507E-01 -3.7975E-01 -3.7213E-01 -3.4885E-01 -3.4679E-01
-3.0744E-01 -2.4536E-01 -2.0027E-01 7.0106E-02 8.1615E-02 1.4230E-01
1.9691E-01 1.9912E-01 2.4641E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 6.87E-07 4.54E-06 4.20E-06 3.02E-06 3.76E-07 3.52E-06 5.68E-06
4.30E-06
res: 2.97E-06 3.57E-07 2.87E-06 2.62E-06 1.38E-06 4.82E-07 1.76E-06
ene: -7.94E-01 -4.05E-01 -3.78E-01 -3.71E-01 -3.50E-01 -3.45E-01 -3.03E-01
-2.58E-01
ene: -2.00E-01 7.12E-02 8.11E-02 1.60E-01 1.90E-01 2.05E-01 2.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4758
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9368E-01 -4.0474E-01 -3.7807E-01 -3.7127E-01 -3.4989E-01 -3.4537E-01
-3.0291E-01 -2.5785E-01 -2.0043E-01 7.1209E-02 8.1097E-02 1.6004E-01
1.8976E-01 2.0539E-01 2.7017E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 6.71E-07 4.64E-06 4.33E-06 2.85E-06 5.01E-07 3.70E-06 5.68E-06
4.45E-06
res: 2.81E-06 3.90E-07 2.74E-06 1.88E-06 2.58E-06 3.72E-07 3.09E-06
ene: -7.94E-01 -4.04E-01 -3.77E-01 -3.71E-01 -3.51E-01 -3.44E-01 -2.96E-01
-2.71E-01
ene: -2.01E-01 7.20E-02 8.04E-02 1.72E-01 1.92E-01 2.15E-01 2.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4764
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9375E-01 -4.0449E-01 -3.7677E-01 -3.7052E-01 -3.5079E-01 -3.4409E-01
-2.9575E-01 -2.7129E-01 -2.0056E-01 7.2034E-02 8.0445E-02 1.7211E-01
1.9247E-01 2.1502E-01 2.7460E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 6.97E-07 4.95E-06 3.96E-06 2.98E-06 1.59E-07 3.08E-06 6.07E-06
3.99E-06
res: 2.93E-06 3.23E-06 5.08E-07 1.85E-06 3.17E-06 3.21E-07 3.57E-06
ene: -7.96E-01 -4.10E-01 -3.85E-01 -3.71E-01 -3.49E-01 -3.44E-01 -2.94E-01
-2.36E-01
ene: -2.07E-01 5.26E-02 6.09E-02 1.49E-01 1.79E-01 2.02E-01 2.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4770
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9619E-01 -4.1038E-01 -3.8511E-01 -3.7059E-01 -3.4861E-01 -3.4438E-01
-2.9397E-01 -2.3626E-01 -2.0723E-01 5.2632E-02 6.0873E-02 1.4947E-01
1.7904E-01 2.0198E-01 2.6291E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 6.76E-07 3.94E-06 3.84E-06 2.91E-06 7.67E-07 4.76E-06 5.41E-06
4.24E-06
res: 2.70E-06 1.90E-07 3.03E-06 2.38E-06 7.49E-07 1.04E-06 1.49E-06
ene: -7.92E-01 -3.98E-01 -3.71E-01 -3.71E-01 -3.51E-01 -3.44E-01 -3.09E-01
-2.83E-01
ene: -1.95E-01 8.30E-02 1.11E-01 1.62E-01 2.06E-01 2.20E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4776
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9169E-01 -3.9814E-01 -3.7135E-01 -3.7078E-01 -3.5140E-01 -3.4407E-01
-3.0945E-01 -2.8251E-01 -1.9506E-01 8.3035E-02 1.1118E-01 1.6203E-01
2.0574E-01 2.2033E-01 2.5887E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 6.60E-07 3.18E-06 2.80E-06 2.76E-06 1.14E-06 5.08E-06 5.47E-06
3.36E-06
res: 2.79E-06 8.40E-08 3.24E-06 2.29E-06 1.05E-06 1.01E-06 1.18E-06
ene: -7.91E-01 -3.93E-01 -3.71E-01 -3.67E-01 -3.52E-01 -3.35E-01 -3.17E-01
-3.01E-01
ene: -1.92E-01 9.20E-02 1.29E-01 1.75E-01 2.04E-01 2.26E-01 2.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4782
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9059E-01 -3.9322E-01 -3.7118E-01 -3.6741E-01 -3.5244E-01 -3.3550E-01
-3.1668E-01 -3.0121E-01 -1.9211E-01 9.2042E-02 1.2883E-01 1.7514E-01
2.0433E-01 2.2610E-01 2.6739E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 6.10E-07 5.84E-06 4.41E-06 2.35E-06 8.87E-08 2.77E-06 6.07E-06
2.73E-06
res: 4.51E-06 3.00E-06 6.35E-07 1.84E-06 8.90E-08 2.90E-06 2.39E-06
ene: -8.06E-01 -4.20E-01 -4.02E-01 -3.63E-01 -3.48E-01 -3.43E-01 -2.42E-01
-2.35E-01
ene: -2.02E-01 -1.11E-02 3.61E-02 8.78E-02 1.80E-01 2.01E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4788
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0645E-01 -4.1959E-01 -4.0223E-01 -3.6314E-01 -3.4768E-01 -3.4288E-01
-2.4155E-01 -2.3479E-01 -2.0198E-01 -1.1102E-02 3.6139E-02 8.7781E-02
1.8009E-01 2.0113E-01 2.4031E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 6.82E-07 5.29E-06 4.38E-06 2.67E-06 3.30E-07 3.04E-06 5.87E-06
4.60E-06
res: 2.73E-06 3.07E-06 5.04E-07 1.68E-06 2.81E-06 9.97E-08 2.88E-06
ene: -7.97E-01 -4.12E-01 -3.86E-01 -3.69E-01 -3.50E-01 -3.43E-01 -2.78E-01
-2.50E-01
ene: -2.10E-01 4.66E-02 5.82E-02 1.42E-01 2.04E-01 2.07E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4794
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9744E-01 -4.1175E-01 -3.8589E-01 -3.6883E-01 -3.4976E-01 -3.4328E-01
-2.7812E-01 -2.5014E-01 -2.1041E-01 4.6601E-02 5.8186E-02 1.4217E-01
2.0376E-01 2.0715E-01 2.5521E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 5.58E-07 5.68E-06 4.66E-06 1.26E-06 3.86E-08 2.58E-06 1.97E-06
5.70E-06
res: 4.83E-06 3.22E-06 7.21E-07 2.01E-06 2.92E-06 1.62E-07 2.02E-06
ene: -8.16E-01 -4.20E-01 -4.15E-01 -3.52E-01 -3.47E-01 -3.44E-01 -2.63E-01
-1.86E-01
ene: -1.68E-01 -6.37E-02 1.84E-02 4.68E-02 1.61E-01 1.62E-01 3.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4800
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1625E-01 -4.2050E-01 -4.1535E-01 -3.5236E-01 -3.4675E-01 -3.4380E-01
-2.6328E-01 -1.8614E-01 -1.6839E-01 -6.3736E-02 1.8444E-02 4.6803E-02
1.6149E-01 1.6214E-01 3.0994E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3998E+00 at reduced coord. 0.7250 0.4500 0.0547
, Minimum= 4.7781E-08 at reduced coord. 0.3500 0.0500 0.5313
ETOT 5 -77.992900437080 -1.547E-04 6.256E-06 2.855E-01 9.553E-04
1.149E-05
scprqt: <Vxc>= -1.5399195E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 3.74603E+00 3.09011E+00 2.61073E+00 2.61073E+00 1.91498E+00
6-10 : 1.82702E+00 1.66661E+00 1.66661E+00 1.42415E+00 1.39294E+00
11-15: 1.39294E+00 1.31921E+00 1.23214E+00 1.23214E+00 1.20168E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.22 -0.203
-0.608E-02 -0.103E-01 0.282E-02
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.09E-07 8.96E-07 8.47E-07 8.02E-08 3.26E-09 8.01E-08 1.40E-07
8.18E-07
res: 8.46E-07 2.57E-07 1.49E-07 1.31E-06 1.25E-06 1.68E-07 2.27E-07
ene: -8.19E-01 -4.22E-01 -4.20E-01 -3.51E-01 -3.49E-01 -3.46E-01 -2.72E-01
-1.69E-01
ene: -1.61E-01 -8.11E-02 1.40E-02 3.87E-02 1.54E-01 1.58E-01 3.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4806
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1909E-01 -4.2166E-01 -4.1988E-01 -3.5083E-01 -3.4873E-01 -3.4630E-01
-2.7174E-01 -1.6942E-01 -1.6122E-01 -8.1108E-02 1.3993E-02 3.8693E-02
1.5406E-01 1.5761E-01 3.3729E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.04E-07 8.72E-07 8.02E-07 2.99E-07 5.13E-09 7.69E-08 3.32E-07
7.80E-07
res: 8.00E-07 2.99E-07 1.64E-07 1.35E-06 1.65E-07 1.25E-06 1.39E-07
ene: -8.10E-01 -4.22E-01 -4.09E-01 -3.62E-01 -3.49E-01 -3.45E-01 -2.46E-01
-2.26E-01
ene: -1.89E-01 -3.08E-02 2.88E-02 7.22E-02 1.72E-01 1.86E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4812
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1047E-01 -4.2211E-01 -4.0902E-01 -3.6194E-01 -3.4940E-01 -3.4530E-01
-2.4551E-01 -2.2580E-01 -1.8881E-01 -3.0815E-02 2.8753E-02 7.2205E-02
1.7209E-01 1.8623E-01 2.5813E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.05E-07 8.62E-07 8.31E-07 2.71E-07 5.28E-09 7.83E-08 3.10E-07
7.86E-07
res: 8.07E-07 2.97E-07 1.61E-07 1.34E-06 1.66E-07 1.24E-06 1.11E-07
ene: -8.12E-01 -4.22E-01 -4.12E-01 -3.60E-01 -3.49E-01 -3.45E-01 -2.51E-01
-2.14E-01
ene: -1.85E-01 -4.03E-02 2.53E-02 6.42E-02 1.68E-01 1.79E-01 2.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4818
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1243E-01 -4.2233E-01 -4.1155E-01 -3.5979E-01 -3.4936E-01 -3.4548E-01
-2.5107E-01 -2.1359E-01 -1.8452E-01 -4.0281E-02 2.5282E-02 6.4198E-02
1.6847E-01 1.7879E-01 2.7269E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 9.96E-08 8.06E-07 7.31E-07 3.93E-07 7.25E-09 8.02E-08 7.18E-07
7.26E-07
res: 3.89E-07 2.96E-07 1.49E-07 1.42E-06 6.10E-07 1.30E-07 1.20E-06
ene: -7.99E-01 -4.15E-01 -3.92E-01 -3.71E-01 -3.50E-01 -3.46E-01 -2.84E-01
-2.24E-01
ene: -2.15E-01 3.09E-02 5.24E-02 1.31E-01 1.88E-01 1.97E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4824
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9921E-01 -4.1550E-01 -3.9204E-01 -3.7116E-01 -3.5023E-01 -3.4571E-01
-2.8425E-01 -2.2416E-01 -2.1493E-01 3.0928E-02 5.2422E-02 1.3127E-01
1.8775E-01 1.9691E-01 2.4666E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 9.94E-08 8.23E-07 7.63E-07 3.78E-07 8.17E-09 7.90E-08 7.45E-07
7.43E-07
res: 3.87E-07 3.08E-07 1.64E-07 1.39E-06 1.46E-07 6.53E-07 1.23E-06
ene: -8.01E-01 -4.18E-01 -3.95E-01 -3.69E-01 -3.50E-01 -3.45E-01 -2.72E-01
-2.22E-01
ene: -2.20E-01 1.92E-02 4.75E-02 1.18E-01 1.93E-01 2.03E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4830
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0128E-01 -4.1755E-01 -3.9518E-01 -3.6948E-01 -3.5039E-01 -3.4523E-01
-2.7171E-01 -2.2172E-01 -2.2042E-01 1.9158E-02 4.7527E-02 1.1842E-01
1.9344E-01 2.0282E-01 2.3518E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 9.82E-08 8.15E-07 8.02E-07 3.69E-07 1.14E-08 8.18E-08 7.64E-07
7.46E-07
res: 3.88E-07 3.16E-07 1.68E-07 1.37E-06 1.53E-07 9.57E-07 1.28E-06
ene: -8.02E-01 -4.18E-01 -3.97E-01 -3.68E-01 -3.51E-01 -3.45E-01 -2.61E-01
-2.26E-01
ene: -2.23E-01 1.44E-02 4.51E-02 1.12E-01 1.92E-01 2.17E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4836
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0244E-01 -4.1840E-01 -3.9660E-01 -3.6824E-01 -3.5080E-01 -3.4505E-01
-2.6131E-01 -2.2576E-01 -2.2346E-01 1.4447E-02 4.5104E-02 1.1226E-01
1.9175E-01 2.1680E-01 2.2864E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 9.76E-08 7.09E-07 6.76E-07 4.18E-07 8.17E-09 9.50E-08 5.81E-07
6.69E-07
res: 4.13E-07 2.30E-08 1.98E-07 3.60E-07 2.65E-08 1.40E-07 2.89E-07
ene: -7.94E-01 -4.06E-01 -3.82E-01 -3.74E-01 -3.51E-01 -3.50E-01 -3.11E-01
-2.41E-01
ene: -2.01E-01 6.86E-02 8.06E-02 1.34E-01 1.93E-01 2.10E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4842
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9400E-01 -4.0644E-01 -3.8235E-01 -3.7440E-01 -3.5060E-01 -3.4959E-01
-3.1053E-01 -2.4133E-01 -2.0104E-01 6.8577E-02 8.0573E-02 1.3440E-01
1.9330E-01 2.1044E-01 2.2931E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 9.61E-08 7.33E-07 6.98E-07 4.18E-07 1.19E-08 1.16E-07 5.98E-07
6.78E-07
res: 4.14E-07 3.53E-08 2.39E-07 4.03E-07 3.91E-08 3.10E-07 3.30E-07
ene: -7.94E-01 -4.06E-01 -3.82E-01 -3.74E-01 -3.51E-01 -3.49E-01 -3.09E-01
-2.46E-01
ene: -2.01E-01 6.91E-02 8.06E-02 1.42E-01 1.96E-01 2.00E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4848
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9404E-01 -4.0632E-01 -3.8156E-01 -3.7405E-01 -3.5104E-01 -3.4901E-01
-3.0911E-01 -2.4634E-01 -2.0111E-01 6.9108E-02 8.0595E-02 1.4152E-01
1.9632E-01 1.9951E-01 2.4682E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 9.18E-08 7.70E-07 7.38E-07 4.17E-07 2.06E-08 1.63E-07 6.44E-07
6.97E-07
res: 4.17E-07 6.53E-08 2.89E-07 6.41E-07 7.67E-07 7.04E-08 6.07E-07
ene: -7.94E-01 -4.06E-01 -3.80E-01 -3.73E-01 -3.52E-01 -3.48E-01 -3.05E-01
-2.59E-01
ene: -2.01E-01 7.02E-02 8.02E-02 1.59E-01 1.90E-01 2.05E-01 2.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4854
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9413E-01 -4.0608E-01 -3.7984E-01 -3.7319E-01 -3.5207E-01 -3.4755E-01
-3.0453E-01 -2.5890E-01 -2.0128E-01 7.0242E-02 8.0200E-02 1.5930E-01
1.9007E-01 2.0479E-01 2.7021E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 8.72E-08 7.93E-07 7.67E-07 4.15E-07 2.60E-08 1.98E-07 7.00E-07
6.95E-07
res: 4.19E-07 9.48E-08 3.13E-07 1.18E-06 1.17E-06 1.03E-07 9.10E-07
ene: -7.94E-01 -4.06E-01 -3.79E-01 -3.72E-01 -3.53E-01 -3.46E-01 -2.97E-01
-2.72E-01
ene: -2.01E-01 7.11E-02 7.96E-02 1.72E-01 1.92E-01 2.14E-01 2.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4860
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9421E-01 -4.0590E-01 -3.7853E-01 -3.7244E-01 -3.5297E-01 -3.4624E-01
-2.9731E-01 -2.7240E-01 -2.0141E-01 7.1092E-02 7.9618E-02 1.7201E-01
1.9209E-01 2.1444E-01 2.7436E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 9.74E-08 7.77E-07 7.25E-07 4.07E-07 9.82E-09 9.62E-08 6.84E-07
7.07E-07
res: 3.99E-07 2.91E-07 1.15E-07 1.46E-06 9.72E-07 1.01E-07 1.23E-06
ene: -7.97E-01 -4.12E-01 -3.87E-01 -3.73E-01 -3.51E-01 -3.47E-01 -2.96E-01
-2.37E-01
ene: -2.08E-01 5.17E-02 6.00E-02 1.50E-01 1.78E-01 2.01E-01 2.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4866
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9665E-01 -4.1173E-01 -3.8689E-01 -3.7251E-01 -3.5081E-01 -3.4659E-01
-2.9555E-01 -2.3727E-01 -2.0808E-01 5.1737E-02 5.9976E-02 1.4962E-01
1.7847E-01 2.0146E-01 2.6301E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 8.62E-08 7.90E-07 4.23E-07 7.01E-07 3.83E-08 3.73E-07 6.45E-07
6.89E-07
res: 4.30E-07 2.27E-08 2.80E-07 3.51E-07 5.71E-08 4.79E-07 6.07E-07
ene: -7.92E-01 -4.00E-01 -3.73E-01 -3.73E-01 -3.54E-01 -3.46E-01 -3.11E-01
-2.84E-01
ene: -1.96E-01 8.20E-02 1.10E-01 1.61E-01 2.05E-01 2.21E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4872
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9214E-01 -3.9951E-01 -3.7326E-01 -3.7261E-01 -3.5357E-01 -3.4611E-01
-3.1107E-01 -2.8364E-01 -1.9590E-01 8.2006E-02 1.1026E-01 1.6119E-01
2.0506E-01 2.2060E-01 2.5895E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 8.28E-08 8.09E-07 4.27E-07 5.40E-07 5.86E-08 5.99E-07 7.49E-07
6.49E-07
res: 4.33E-07 4.43E-09 2.68E-07 2.77E-07 6.07E-08 1.76E-07 3.56E-07
ene: -7.91E-01 -3.95E-01 -3.73E-01 -3.69E-01 -3.55E-01 -3.37E-01 -3.18E-01
-3.03E-01
ene: -1.93E-01 9.10E-02 1.28E-01 1.74E-01 2.04E-01 2.26E-01 2.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4878
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9105E-01 -3.9462E-01 -3.7310E-01 -3.6941E-01 -3.5461E-01 -3.3737E-01
-3.1808E-01 -3.0255E-01 -1.9296E-01 9.0974E-02 1.2787E-01 1.7431E-01
2.0357E-01 2.2558E-01 2.6794E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.02E-07 8.47E-07 8.00E-07 3.36E-07 6.90E-09 7.65E-08 7.73E-07
3.62E-07
res: 7.77E-07 3.06E-07 1.68E-07 1.36E-06 1.61E-07 1.27E-06 2.03E-07
ene: -8.07E-01 -4.21E-01 -4.04E-01 -3.65E-01 -3.50E-01 -3.45E-01 -2.43E-01
-2.36E-01
ene: -2.03E-01 -1.19E-02 3.55E-02 8.83E-02 1.80E-01 2.01E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4884
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0693E-01 -4.2112E-01 -4.0395E-01 -3.6511E-01 -3.4987E-01 -3.4508E-01
-2.4293E-01 -2.3564E-01 -2.0305E-01 -1.1940E-02 3.5464E-02 8.8333E-02
1.7972E-01 2.0135E-01 2.3918E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 9.26E-08 7.98E-07 7.94E-07 3.95E-07 1.64E-08 1.07E-07 7.46E-07
7.15E-07
res: 4.06E-07 3.22E-07 1.54E-07 1.34E-06 3.76E-07 1.37E-07 1.28E-06
ene: -7.98E-01 -4.13E-01 -3.88E-01 -3.71E-01 -3.52E-01 -3.45E-01 -2.80E-01
-2.51E-01
ene: -2.11E-01 4.58E-02 5.73E-02 1.43E-01 2.03E-01 2.07E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4890
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9790E-01 -4.1320E-01 -3.8762E-01 -3.7076E-01 -3.5194E-01 -3.4547E-01
-2.7961E-01 -2.5123E-01 -2.1126E-01 4.5800E-02 5.7346E-02 1.4270E-01
2.0272E-01 2.0672E-01 2.5532E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.07E-07 8.77E-07 8.48E-07 1.75E-07 3.79E-09 7.99E-08 2.26E-07
7.97E-07
res: 8.32E-07 2.82E-07 1.54E-07 1.32E-06 1.67E-07 1.24E-06 8.66E-08
ene: -8.17E-01 -4.22E-01 -4.17E-01 -3.54E-01 -3.49E-01 -3.46E-01 -2.64E-01
-1.87E-01
ene: -1.69E-01 -6.47E-02 1.79E-02 4.73E-02 1.61E-01 1.62E-01 3.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4896
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1674E-01 -4.2213E-01 -4.1703E-01 -3.5446E-01 -3.4895E-01 -3.4598E-01
-2.6405E-01 -1.8735E-01 -1.6947E-01 -6.4657E-02 1.7890E-02 4.7350E-02
1.6115E-01 1.6245E-01 3.0878E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4005E+00 at reduced coord. 0.7250 0.4500 0.0547
, Minimum= 4.6481E-08 at reduced coord. 0.3500 0.0500 0.5313
ETOT 6 -77.992905800653 -5.364E-06 1.460E-06 1.918E-02 7.769E-05
6.620E-05
scprqt: <Vxc>= -1.5398594E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.814 0.258
-0.654E-01 -0.209E-02 -0.386E-02
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.61E-08 9.61E-08 8.34E-08 9.22E-09 4.21E-10 2.17E-08 9.37E-09
8.45E-08
res: 8.34E-08 2.46E-08 1.17E-09 4.59E-09 5.68E-09 1.38E-09 3.45E-08
ene: -8.19E-01 -4.21E-01 -4.19E-01 -3.50E-01 -3.48E-01 -3.46E-01 -2.72E-01
-1.69E-01
ene: -1.61E-01 -8.11E-02 1.40E-02 3.87E-02 1.54E-01 1.58E-01 3.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4902
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1904E-01 -4.2119E-01 -4.1941E-01 -3.5028E-01 -3.4817E-01 -3.4579E-01
-2.7171E-01 -1.6918E-01 -1.6098E-01 -8.1077E-02 1.3970E-02 3.8674E-02
1.5402E-01 1.5762E-01 3.3742E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.70E-08 9.72E-08 7.91E-08 3.45E-08 6.07E-10 2.36E-08 3.39E-08
8.62E-08
res: 7.87E-08 2.02E-08 9.44E-10 5.62E-09 8.44E-10 6.81E-09 2.63E-08
ene: -8.10E-01 -4.22E-01 -4.09E-01 -3.61E-01 -3.49E-01 -3.45E-01 -2.45E-01
-2.26E-01
ene: -1.89E-01 -3.08E-02 2.87E-02 7.22E-02 1.72E-01 1.86E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4908
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1042E-01 -4.2168E-01 -4.0853E-01 -3.6145E-01 -3.4884E-01 -3.4478E-01
-2.4543E-01 -2.2550E-01 -1.8858E-01 -3.0798E-02 2.8732E-02 7.2185E-02
1.7211E-01 1.8620E-01 2.5822E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.67E-08 9.61E-08 8.22E-08 3.13E-08 7.20E-10 2.35E-08 3.11E-08
8.62E-08
res: 7.96E-08 2.09E-08 9.58E-10 5.34E-09 9.01E-10 6.02E-09 2.51E-08
ene: -8.12E-01 -4.22E-01 -4.11E-01 -3.59E-01 -3.49E-01 -3.45E-01 -2.51E-01
-2.13E-01
ene: -1.84E-01 -4.03E-02 2.53E-02 6.42E-02 1.68E-01 1.79E-01 2.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4914
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1237E-01 -4.2189E-01 -4.1107E-01 -3.5929E-01 -3.4879E-01 -3.4496E-01
-2.5100E-01 -2.1331E-01 -1.8428E-01 -4.0262E-02 2.5260E-02 6.4178E-02
1.6849E-01 1.7876E-01 2.7280E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.85E-08 8.62E-08 7.11E-08 4.55E-08 8.65E-10 2.59E-08 8.14E-08
7.07E-08
res: 4.25E-08 2.13E-08 1.90E-09 9.81E-09 2.64E-08 1.54E-09 7.04E-09
ene: -7.99E-01 -4.15E-01 -3.92E-01 -3.71E-01 -3.50E-01 -3.45E-01 -2.84E-01
-2.24E-01
ene: -2.15E-01 3.10E-02 5.24E-02 1.31E-01 1.88E-01 1.97E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4920
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9916E-01 -4.1514E-01 -3.9153E-01 -3.7068E-01 -3.4967E-01 -3.4516E-01
-2.8390E-01 -2.2395E-01 -2.1484E-01 3.0952E-02 5.2418E-02 1.3127E-01
1.8779E-01 1.9694E-01 2.4663E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.79E-08 9.00E-08 7.49E-08 4.35E-08 1.42E-09 2.53E-08 8.38E-08
7.28E-08
res: 4.18E-08 1.97E-08 1.28E-09 7.80E-09 9.22E-10 2.72E-08 7.71E-09
ene: -8.01E-01 -4.17E-01 -3.95E-01 -3.69E-01 -3.50E-01 -3.45E-01 -2.71E-01
-2.21E-01
ene: -2.20E-01 1.92E-02 4.75E-02 1.18E-01 1.93E-01 2.03E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4926
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0124E-01 -4.1717E-01 -3.9468E-01 -3.6900E-01 -3.4983E-01 -3.4469E-01
-2.7137E-01 -2.2150E-01 -2.2033E-01 1.9175E-02 4.7517E-02 1.1841E-01
1.9347E-01 2.0288E-01 2.3515E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.72E-08 9.10E-08 7.95E-08 4.21E-08 2.01E-09 2.52E-08 8.48E-08
7.35E-08
res: 4.15E-08 1.86E-08 9.46E-10 6.84E-09 6.07E-10 2.55E-08 1.33E-08
ene: -8.02E-01 -4.18E-01 -3.96E-01 -3.68E-01 -3.50E-01 -3.45E-01 -2.61E-01
-2.26E-01
ene: -2.23E-01 1.45E-02 4.51E-02 1.12E-01 1.92E-01 2.17E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4932
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0239E-01 -4.1801E-01 -3.9611E-01 -3.6776E-01 -3.5024E-01 -3.4451E-01
-2.6099E-01 -2.2553E-01 -2.2336E-01 1.4460E-02 4.5092E-02 1.1224E-01
1.9177E-01 2.1687E-01 2.2862E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.86E-08 6.72E-08 6.43E-08 4.91E-08 9.79E-10 2.83E-08 6.51E-08
6.39E-08
res: 4.50E-08 3.45E-09 2.89E-08 1.31E-08 3.50E-09 5.79E-09 4.47E-09
ene: -7.94E-01 -4.06E-01 -3.82E-01 -3.74E-01 -3.50E-01 -3.49E-01 -3.10E-01
-2.41E-01
ene: -2.01E-01 6.86E-02 8.07E-02 1.34E-01 1.93E-01 2.10E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4938
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9395E-01 -4.0615E-01 -3.8183E-01 -3.7394E-01 -3.5004E-01 -3.4899E-01
-3.1016E-01 -2.4113E-01 -2.0094E-01 6.8599E-02 8.0653E-02 1.3438E-01
1.9329E-01 2.1044E-01 2.2928E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.83E-08 7.12E-08 6.72E-08 4.88E-08 1.94E-09 3.05E-08 6.68E-08
6.48E-08
res: 4.52E-08 3.22E-09 2.76E-08 1.77E-08 3.91E-09 5.62E-09 5.98E-09
ene: -7.94E-01 -4.06E-01 -3.81E-01 -3.74E-01 -3.50E-01 -3.48E-01 -3.09E-01
-2.46E-01
ene: -2.01E-01 6.91E-02 8.07E-02 1.42E-01 1.96E-01 1.99E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4944
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9399E-01 -4.0602E-01 -3.8104E-01 -3.7358E-01 -3.5048E-01 -3.4842E-01
-3.0875E-01 -2.4614E-01 -2.0102E-01 6.9127E-02 8.0659E-02 1.4152E-01
1.9631E-01 1.9949E-01 2.4681E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.71E-08 7.77E-08 7.24E-08 4.80E-08 3.56E-09 3.51E-08 7.11E-08
6.66E-08
res: 4.56E-08 2.68E-09 2.37E-08 2.21E-08 7.05E-09 4.19E-09 3.10E-08
ene: -7.94E-01 -4.06E-01 -3.79E-01 -3.73E-01 -3.52E-01 -3.47E-01 -3.04E-01
-2.59E-01
ene: -2.01E-01 7.03E-02 8.02E-02 1.59E-01 1.90E-01 2.05E-01 2.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4950
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9408E-01 -4.0574E-01 -3.7933E-01 -3.7272E-01 -3.5152E-01 -3.4698E-01
-3.0417E-01 -2.5868E-01 -2.0118E-01 7.0256E-02 8.0236E-02 1.5933E-01
1.9004E-01 2.0479E-01 2.7020E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.58E-08 8.05E-08 7.63E-08 4.71E-08 4.43E-09 3.84E-08 7.59E-08
6.66E-08
res: 4.60E-08 1.99E-09 2.04E-08 1.61E-08 1.88E-08 3.50E-09 1.56E-08
ene: -7.94E-01 -4.06E-01 -3.78E-01 -3.72E-01 -3.52E-01 -3.46E-01 -2.97E-01
-2.72E-01
ene: -2.01E-01 7.11E-02 7.96E-02 1.72E-01 1.92E-01 2.14E-01 2.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4956
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9416E-01 -4.0554E-01 -3.7802E-01 -3.7197E-01 -3.5241E-01 -3.4569E-01
-2.9696E-01 -2.7217E-01 -2.0131E-01 7.1103E-02 7.9638E-02 1.7204E-01
1.9208E-01 2.1446E-01 2.7433E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.84E-08 8.07E-08 7.05E-08 4.70E-08 1.65E-09 2.81E-08 7.71E-08
6.84E-08
res: 4.38E-08 2.27E-08 2.53E-09 1.48E-08 2.02E-08 2.54E-09 4.27E-08
ene: -7.97E-01 -4.11E-01 -3.86E-01 -3.72E-01 -3.50E-01 -3.46E-01 -2.95E-01
-2.37E-01
ene: -2.08E-01 5.18E-02 6.00E-02 1.50E-01 1.78E-01 2.01E-01 2.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4962
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9661E-01 -4.1140E-01 -3.8638E-01 -3.7204E-01 -3.5025E-01 -3.4603E-01
-2.9520E-01 -2.3705E-01 -2.0799E-01 5.1767E-02 5.9980E-02 1.4963E-01
1.7847E-01 2.0147E-01 2.6299E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.58E-08 7.45E-08 4.81E-08 6.80E-08 7.36E-09 5.66E-08 6.87E-08
6.32E-08
res: 4.70E-08 1.66E-09 2.56E-08 1.92E-08 7.10E-09 6.61E-09 1.64E-08
ene: -7.92E-01 -3.99E-01 -3.73E-01 -3.72E-01 -3.53E-01 -3.46E-01 -3.11E-01
-2.83E-01
ene: -1.96E-01 8.20E-02 1.10E-01 1.61E-01 2.05E-01 2.21E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4968
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9209E-01 -3.9916E-01 -3.7279E-01 -3.7208E-01 -3.5302E-01 -3.4557E-01
-3.1072E-01 -2.8341E-01 -1.9580E-01 8.2030E-02 1.1031E-01 1.6119E-01
2.0505E-01 2.2058E-01 2.5893E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.49E-08 7.08E-08 4.76E-08 5.20E-08 1.17E-08 7.33E-08 7.82E-08
5.05E-08
res: 4.78E-08 4.30E-10 2.69E-08 1.74E-08 1.08E-08 6.27E-09 4.27E-07
ene: -7.91E-01 -3.94E-01 -3.73E-01 -3.69E-01 -3.54E-01 -3.37E-01 -3.18E-01
-3.02E-01
ene: -1.93E-01 9.10E-02 1.28E-01 1.74E-01 2.04E-01 2.26E-01 2.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4974
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9100E-01 -3.9426E-01 -3.7263E-01 -3.6883E-01 -3.5406E-01 -3.3687E-01
-3.1777E-01 -3.0230E-01 -1.9286E-01 9.1004E-02 1.2794E-01 1.7429E-01
2.0357E-01 2.2556E-01 2.6792E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.72E-08 9.49E-08 7.90E-08 3.87E-08 1.14E-09 2.41E-08 8.60E-08
3.79E-08
res: 7.65E-08 1.93E-08 7.02E-10 6.14E-09 7.32E-10 8.51E-09 2.78E-08
ene: -8.07E-01 -4.21E-01 -4.03E-01 -3.65E-01 -3.49E-01 -3.45E-01 -2.43E-01
-2.36E-01
ene: -2.03E-01 -1.19E-02 3.54E-02 8.83E-02 1.80E-01 2.01E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4980
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0688E-01 -4.2071E-01 -4.0346E-01 -3.6462E-01 -3.4931E-01 -3.4455E-01
-2.4262E-01 -2.3555E-01 -2.0282E-01 -1.1926E-02 3.5445E-02 8.8314E-02
1.7975E-01 2.0133E-01 2.3926E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.67E-08 8.65E-08 7.89E-08 4.47E-08 2.89E-09 2.85E-08 8.19E-08
7.02E-08
res: 4.41E-08 1.87E-08 1.48E-09 7.74E-09 2.97E-08 7.52E-10 8.14E-09
ene: -7.98E-01 -4.13E-01 -3.87E-01 -3.70E-01 -3.51E-01 -3.45E-01 -2.79E-01
-2.51E-01
ene: -2.11E-01 4.58E-02 5.73E-02 1.43E-01 2.03E-01 2.07E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4986
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9785E-01 -4.1283E-01 -3.8713E-01 -3.7029E-01 -3.5139E-01 -3.4492E-01
-2.7927E-01 -2.5100E-01 -2.1117E-01 4.5812E-02 5.7343E-02 1.4269E-01
2.0278E-01 2.0675E-01 2.5529E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.64E-08 9.58E-08 8.38E-08 2.02E-08 5.14E-10 2.28E-08 2.03E-08
8.52E-08
res: 8.21E-08 2.31E-08 1.08E-09 4.88E-09 1.24E-09 5.73E-09 2.23E-08
ene: -8.17E-01 -4.22E-01 -4.17E-01 -3.54E-01 -3.48E-01 -3.45E-01 -2.64E-01
-1.87E-01
ene: -1.69E-01 -6.46E-02 1.79E-02 4.73E-02 1.61E-01 1.62E-01 3.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4992
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1668E-01 -4.2167E-01 -4.1656E-01 -3.5393E-01 -3.4838E-01 -3.4546E-01
-2.6400E-01 -1.8709E-01 -1.6923E-01 -6.4631E-02 1.7867E-02 4.7331E-02
1.6116E-01 1.6241E-01 3.0890E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4002E+00 at reduced coord. 0.7250 0.4500 0.0547
, Minimum= 4.6631E-08 at reduced coord. 0.3500 0.0500 0.5313
ETOT 7 -77.992907007525 -1.207E-06 4.269E-07 3.289E-03 3.510E-05
3.109E-05
scprqt: <Vxc>= -1.5399993E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.12 -0.136
0.157E-01 0.822E-02 -0.528E-02
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.64E-09 1.19E-09 1.10E-09 1.42E-10 4.60E-12 4.48E-10 3.92E-09
1.91E-09
res: 1.14E-09 3.28E-09 2.98E-09 7.33E-10 7.50E-10 1.43E-09 5.18E-09
ene: -8.19E-01 -4.21E-01 -4.19E-01 -3.50E-01 -3.48E-01 -3.46E-01 -2.72E-01
-1.69E-01
ene: -1.61E-01 -8.11E-02 1.40E-02 3.87E-02 1.54E-01 1.58E-01 3.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4998
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1892E-01 -4.2111E-01 -4.1933E-01 -3.5024E-01 -3.4813E-01 -3.4576E-01
-2.7164E-01 -1.6908E-01 -1.6088E-01 -8.1058E-02 1.3974E-02 3.8657E-02
1.5400E-01 1.5762E-01 3.3745E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.38E-09 1.62E-09 1.01E-09 5.17E-10 7.34E-12 5.36E-10 3.15E-09
2.50E-09
res: 1.04E-09 3.94E-09 2.81E-09 1.22E-09 8.07E-10 1.08E-09 1.37E-09
ene: -8.10E-01 -4.22E-01 -4.08E-01 -3.61E-01 -3.49E-01 -3.45E-01 -2.45E-01
-2.25E-01
ene: -1.88E-01 -3.08E-02 2.87E-02 7.22E-02 1.72E-01 1.86E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5004
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1030E-01 -4.2160E-01 -4.0845E-01 -3.6140E-01 -3.4880E-01 -3.4475E-01
-2.4536E-01 -2.2542E-01 -1.8847E-01 -3.0776E-02 2.8734E-02 7.2171E-02
1.7211E-01 1.8618E-01 2.5824E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.45E-09 1.42E-09 1.11E-09 4.80E-10 9.61E-12 5.23E-10 3.32E-09
2.25E-09
res: 1.38E-09 3.95E-09 2.88E-09 1.17E-09 9.61E-10 1.09E-09 1.13E-09
ene: -8.12E-01 -4.22E-01 -4.11E-01 -3.59E-01 -3.49E-01 -3.45E-01 -2.51E-01
-2.13E-01
ene: -1.84E-01 -4.02E-02 2.53E-02 6.42E-02 1.68E-01 1.79E-01 2.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5010
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1225E-01 -4.2181E-01 -4.1099E-01 -3.5924E-01 -3.4875E-01 -3.4493E-01
-2.5092E-01 -2.1322E-01 -1.8418E-01 -4.0239E-02 2.5263E-02 6.4164E-02
1.6849E-01 1.7874E-01 2.7282E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 9.25E-10 2.30E-09 9.16E-10 5.19E-10 9.13E-12 6.23E-10 2.75E-09
9.30E-10
res: 1.83E-09 3.35E-09 1.72E-09 1.07E-09 2.67E-09 5.70E-11 1.68E-09
ene: -7.99E-01 -4.15E-01 -3.91E-01 -3.71E-01 -3.50E-01 -3.45E-01 -2.84E-01
-2.24E-01
ene: -2.15E-01 3.10E-02 5.24E-02 1.31E-01 1.88E-01 1.97E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5016
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9904E-01 -4.1506E-01 -3.9145E-01 -3.7064E-01 -3.4963E-01 -3.4512E-01
-2.8383E-01 -2.2384E-01 -2.1475E-01 3.0969E-02 5.2411E-02 1.3126E-01
1.8781E-01 1.9693E-01 2.4661E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.01E-09 2.04E-09 1.01E-09 5.37E-10 1.79E-11 6.10E-10 2.65E-09
1.24E-09
res: 2.14E-09 3.69E-09 2.07E-09 1.33E-09 1.29E-10 2.10E-09 2.02E-09
ene: -8.01E-01 -4.17E-01 -3.95E-01 -3.69E-01 -3.50E-01 -3.45E-01 -2.71E-01
-2.21E-01
ene: -2.20E-01 1.92E-02 4.75E-02 1.18E-01 1.93E-01 2.03E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5022
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0111E-01 -4.1709E-01 -3.9460E-01 -3.6896E-01 -3.4979E-01 -3.4466E-01
-2.7130E-01 -2.2140E-01 -2.2024E-01 1.9193E-02 4.7512E-02 1.1840E-01
1.9346E-01 2.0289E-01 2.3513E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.05E-09 1.72E-09 1.17E-09 5.55E-10 2.74E-11 6.04E-10 2.28E-09
1.95E-09
res: 2.33E-09 3.89E-09 2.27E-09 1.56E-09 2.46E-10 2.03E-09 1.87E-09
ene: -8.02E-01 -4.18E-01 -3.96E-01 -3.68E-01 -3.50E-01 -3.44E-01 -2.61E-01
-2.25E-01
ene: -2.23E-01 1.45E-02 4.51E-02 1.12E-01 1.92E-01 2.17E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5028
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0227E-01 -4.1793E-01 -3.9603E-01 -3.6772E-01 -3.5020E-01 -3.4448E-01
-2.6091E-01 -2.2543E-01 -2.2328E-01 1.4479E-02 4.5088E-02 1.1223E-01
1.9177E-01 2.1688E-01 2.2861E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 7.02E-10 2.72E-09 8.70E-10 6.23E-10 9.53E-12 4.95E-10 2.64E-09
8.73E-10
res: 1.46E-09 3.69E-10 1.73E-09 3.64E-09 1.08E-09 2.92E-10 1.30E-09
ene: -7.94E-01 -4.06E-01 -3.82E-01 -3.74E-01 -3.50E-01 -3.49E-01 -3.10E-01
-2.41E-01
ene: -2.01E-01 6.86E-02 8.07E-02 1.34E-01 1.93E-01 2.10E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5034
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9383E-01 -4.0607E-01 -3.8175E-01 -3.7389E-01 -3.5000E-01 -3.4894E-01
-3.1011E-01 -2.4103E-01 -2.0085E-01 6.8582E-02 8.0671E-02 1.3439E-01
1.9327E-01 2.1043E-01 2.2927E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 6.91E-10 2.54E-09 9.60E-10 6.06E-10 2.07E-11 5.61E-10 2.68E-09
1.13E-09
res: 1.43E-09 4.89E-10 2.23E-09 3.23E-09 9.01E-10 9.60E-10 7.36E-10
ene: -7.94E-01 -4.06E-01 -3.81E-01 -3.74E-01 -3.50E-01 -3.48E-01 -3.09E-01
-2.46E-01
ene: -2.01E-01 6.91E-02 8.07E-02 1.42E-01 1.96E-01 1.99E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5040
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9387E-01 -4.0594E-01 -3.8096E-01 -3.7353E-01 -3.5044E-01 -3.4837E-01
-3.0870E-01 -2.4604E-01 -2.0092E-01 6.9111E-02 8.0678E-02 1.4153E-01
1.9630E-01 1.9948E-01 2.4679E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 6.77E-10 2.15E-09 1.14E-09 5.65E-10 4.32E-11 7.14E-10 2.72E-09
1.87E-09
res: 1.33E-09 7.49E-10 3.06E-09 2.63E-09 1.58E-09 5.08E-10 7.72E-09
ene: -7.94E-01 -4.06E-01 -3.79E-01 -3.73E-01 -3.51E-01 -3.47E-01 -3.04E-01
-2.59E-01
ene: -2.01E-01 7.02E-02 8.03E-02 1.59E-01 1.90E-01 2.05E-01 2.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5046
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9396E-01 -4.0566E-01 -3.7925E-01 -3.7267E-01 -3.5148E-01 -3.4693E-01
-3.0411E-01 -2.5859E-01 -2.0109E-01 7.0241E-02 8.0257E-02 1.5935E-01
1.9004E-01 2.0478E-01 2.7019E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 6.77E-10 1.98E-09 1.27E-09 5.28E-10 6.14E-11 8.48E-10 2.68E-09
2.75E-09
res: 1.24E-09 9.41E-10 3.59E-09 2.22E-09 2.58E-09 1.89E-10 3.80E-09
ene: -7.94E-01 -4.05E-01 -3.78E-01 -3.72E-01 -3.52E-01 -3.46E-01 -2.97E-01
-2.72E-01
ene: -2.01E-01 7.11E-02 7.97E-02 1.72E-01 1.92E-01 2.14E-01 2.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5052
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9403E-01 -4.0546E-01 -3.7794E-01 -3.7192E-01 -3.5237E-01 -3.4564E-01
-2.9690E-01 -2.7208E-01 -2.0122E-01 7.1089E-02 7.9660E-02 1.7205E-01
1.9209E-01 2.1444E-01 2.7432E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 8.05E-10 2.33E-09 9.72E-10 5.30E-10 2.08E-11 6.47E-10 2.74E-09
1.17E-09
res: 1.55E-09 3.17E-09 1.24E-09 1.16E-09 3.10E-09 1.98E-10 2.45E-09
ene: -7.96E-01 -4.11E-01 -3.86E-01 -3.72E-01 -3.50E-01 -3.46E-01 -2.95E-01
-2.37E-01
ene: -2.08E-01 5.18E-02 6.00E-02 1.50E-01 1.78E-01 2.01E-01 2.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5058
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9648E-01 -4.1131E-01 -3.8630E-01 -3.7199E-01 -3.5020E-01 -3.4599E-01
-2.9514E-01 -2.3696E-01 -2.0790E-01 5.1784E-02 5.9969E-02 1.4962E-01
1.7848E-01 2.0146E-01 2.6297E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 5.47E-10 2.00E-09 5.44E-10 1.16E-09 6.97E-11 1.07E-09 2.78E-09
2.78E-09
res: 1.00E-09 3.12E-10 3.30E-09 3.03E-09 5.50E-10 1.20E-09 1.47E-09
ene: -7.92E-01 -3.99E-01 -3.73E-01 -3.72E-01 -3.53E-01 -3.46E-01 -3.11E-01
-2.83E-01
ene: -1.96E-01 8.20E-02 1.10E-01 1.61E-01 2.05E-01 2.21E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5064
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9197E-01 -3.9908E-01 -3.7274E-01 -3.7200E-01 -3.5298E-01 -3.4551E-01
-3.1066E-01 -2.8333E-01 -1.9571E-01 8.2012E-02 1.1034E-01 1.6120E-01
2.0503E-01 2.2057E-01 2.5892E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 5.03E-10 1.91E-09 4.55E-10 8.40E-10 9.07E-11 1.40E-09 2.98E-09
3.54E-09
res: 5.91E-10 8.67E-11 3.41E-09 3.18E-09 2.06E-10 1.02E-09 8.35E-08
ene: -7.91E-01 -3.94E-01 -3.73E-01 -3.69E-01 -3.54E-01 -3.37E-01 -3.18E-01
-3.02E-01
ene: -1.93E-01 9.10E-02 1.28E-01 1.74E-01 2.04E-01 2.26E-01 2.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5070
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9087E-01 -3.9417E-01 -3.7258E-01 -3.6875E-01 -3.5402E-01 -3.3681E-01
-3.1770E-01 -3.0224E-01 -1.9276E-01 9.0986E-02 1.2798E-01 1.7430E-01
2.0354E-01 2.2556E-01 2.6790E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.24E-09 1.70E-09 1.06E-09 5.51E-10 1.40E-11 5.62E-10 2.43E-09
2.81E-09
res: 1.33E-09 3.92E-09 2.63E-09 1.36E-09 5.40E-10 1.14E-09 1.80E-09
ene: -8.07E-01 -4.21E-01 -4.03E-01 -3.65E-01 -3.49E-01 -3.45E-01 -2.43E-01
-2.35E-01
ene: -2.03E-01 -1.19E-02 3.54E-02 8.83E-02 1.80E-01 2.01E-01 2.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5076
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0675E-01 -4.2063E-01 -4.0338E-01 -3.6458E-01 -3.4927E-01 -3.4452E-01
-2.4254E-01 -2.3547E-01 -2.0271E-01 -1.1905E-02 3.5445E-02 8.8301E-02
1.7974E-01 2.0131E-01 2.3928E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 7.99E-10 1.81E-09 1.26E-09 5.33E-10 4.40E-11 6.82E-10 2.28E-09
2.51E-09
res: 1.75E-09 3.89E-09 1.68E-09 1.77E-09 2.51E-09 3.58E-11 1.64E-09
ene: -7.98E-01 -4.13E-01 -3.87E-01 -3.70E-01 -3.51E-01 -3.45E-01 -2.79E-01
-2.51E-01
ene: -2.11E-01 4.58E-02 5.73E-02 1.43E-01 2.03E-01 2.07E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5082
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9772E-01 -4.1274E-01 -3.8705E-01 -3.7024E-01 -3.5134E-01 -3.4489E-01
-2.7921E-01 -2.5091E-01 -2.1108E-01 4.5832E-02 5.7335E-02 1.4268E-01
2.0280E-01 2.0675E-01 2.5527E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.58E-09 1.24E-09 1.13E-09 3.16E-10 6.39E-12 4.84E-10 3.69E-09
2.12E-09
res: 1.30E-09 3.76E-09 2.96E-09 9.18E-10 1.28E-09 8.87E-10 9.02E-10
ene: -8.17E-01 -4.22E-01 -4.16E-01 -3.54E-01 -3.48E-01 -3.45E-01 -2.64E-01
-1.87E-01
ene: -1.69E-01 -6.46E-02 1.79E-02 4.73E-02 1.61E-01 1.62E-01 3.09E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5088
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1656E-01 -4.2159E-01 -4.1648E-01 -3.5389E-01 -3.4834E-01 -3.4543E-01
-2.6392E-01 -1.8700E-01 -1.6913E-01 -6.4608E-02 1.7871E-02 4.7315E-02
1.6116E-01 1.6239E-01 3.0893E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4002E+00 at reduced coord. 0.7250 0.4500 0.0547
, Minimum= 4.6892E-08 at reduced coord. 0.3500 0.0500 0.5313
ETOT 8 -77.992907216439 -2.089E-07 8.348E-08 2.066E-04 1.688E-05
1.421E-05
scprqt: <Vxc>= -1.5401894E-01 hartree
At SCF step 8 vres2 = 2.07E-04 < tolvrs= 1.00E-03 =>converged.
forstrnps : usepaw= 0
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.09316216E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.09316216E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.46105333E-07 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is t1xo_DS2_TIM2_DEN
ioarr: data written to disk file t1xo_DS2_TIM2_DEN
Unit cell characteristics :
acell= 5.9570775011E+00 5.9570775011E+00 1.9655952727E+01
rprim= 1.0000000000E+00 6.6029898683E-32 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1230317691E-17 1.0605402120E-16 1.0000000000E+00
ucvol= 6.0407551276E+02 Bohr^3
lengths= 5.9570775011E+00 5.9570775011E+00 1.9655952727E+01 Bohr
angles (23,13,12)= 90.00000000 90.00000000 120.00000000 degrees
Cartesian coordinates (bohr)
2.97853875052629E+00 1.71966014940808E+00 6.13944531559800E-01
9.25807665361906E-16 3.43932029881617E+00 6.14552513864208E-01
Cartesian forces (hart/bohr); max,rms= 1.42101E-05 8.20419E-06 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 1.42100819776030E-05
0.00000000000000E+00 0.00000000000000E+00 -1.42100819776030E-05
fconv : at Broyd/MD step 2, gradients have not converged yet.
max grad (force/stress) = 1.0932E-02 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 3
------------------------------------------------------
line minimization, algorithm 4
lambda etotal dedv d2edv2
old point : 0.0000E+00 -7.7993636595E+01 -2.1090E-03 5.4147E-03
new point : 1.0000E+00 -7.7992907216E+01 3.7012E-03 6.2148E-03
predicted point : 3.7915E-01 -7.7994039975E+01 -9.8261E-18 5.7116E-03
Unit cell characteristics (before scfcv) :
acell= 6.0639308932E+00 6.0639308932E+00 1.9662526882E+01
rprim= 1.0000000000E+00 -2.7027656837E-33 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1230317691E-17 1.0605402120E-16 1.0000000000E+00
ucvol= 6.2615009042E+02 Bohr^3
xred=
6.6666666667E-01 3.3333333333E-01 3.1179587354E-02
3.3333333333E-01 6.6666666667E-01 3.1320412646E-02
Cartesian coordinates (bohr)
3.03196544660925E+00 1.75050606677349E+00 6.13069474527252E-01
6.29899210895633E-16 3.50101213354698E+00 6.15838455620491E-01
Cartesian forces (hart/bohr); max,rms= 1.42101E-05 8.20419E-06 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 1.42100819776030E-05
0.00000000000000E+00 0.00000000000000E+00 -1.42100819776030E-05
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
call getng diel
For input ecut= 1.387497E+01 best grid ngfft= 24 24 72
max ecut= 1.654231E+01
getng: value of mgfft= 72 and nfft= 41472
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 72
getmpw: optimal value of mpw= 97
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 128
ecut(hartree)= 45.000 => boxcut(ratio)= 2.15575
ewald : nr and ng are 3 and 36
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 4.93E-04 3.21E-04 2.35E-04 3.30E-04 6.79E-05 1.89E-03 4.99E-03
1.70E-03
res: 3.53E-04 1.49E-02 1.95E-02 2.10E-02 1.28E-02 1.22E-02 4.00E-02
ene: -4.94E-01 -1.29E-01 -6.60E-02 -6.33E-02 -6.32E-02 -3.39E-02 -8.97E-03
-6.26E-03
ene: 1.83E-02 5.80E-02 1.63E-01 1.73E-01 2.09E-01 2.20E-01 4.84E-01
res: 2.86E-07 1.74E-05 1.75E-06 8.56E-06 6.42E-08 1.56E-05 1.47E-05
3.00E-07
res: 1.81E-05 1.31E-05 3.55E-05 5.81E-07 4.95E-05 1.17E-04 4.24E-03
ene: -4.94E-01 -1.31E-01 -6.61E-02 -6.46E-02 -6.32E-02 -3.43E-02 -9.50E-03
-6.27E-03
ene: 1.66E-02 5.71E-02 1.63E-01 1.73E-01 2.01E-01 2.14E-01 4.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5094
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.9375E-01 -1.3055E-01 -6.6055E-02 -6.4562E-02 -6.3169E-02 -3.4335E-02
-9.5027E-03 -6.2651E-03 1.6589E-02 5.7057E-02 1.6254E-01 1.7289E-01
2.0081E-01 2.1401E-01 4.0570E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 4.49E-04 6.14E-04 2.52E-04 9.86E-04 8.37E-05 1.86E-03 4.22E-03
2.38E-03
res: 4.09E-04 1.91E-02 1.73E-02 2.60E-02 1.09E-02 1.41E-02 3.13E-02
ene: -4.85E-01 -9.99E-02 -7.31E-02 -5.24E-02 -5.08E-02 -2.73E-02 -7.15E-03
-5.38E-03
ene: 4.98E-02 7.55E-02 1.21E-01 1.44E-01 2.23E-01 2.73E-01 3.26E-01
res: 9.39E-07 1.63E-05 4.66E-06 5.87E-08 4.40E-06 2.16E-05 5.75E-07
1.74E-05
res: 9.85E-06 1.97E-05 5.19E-05 4.56E-07 3.44E-05 4.92E-05 6.42E-05
ene: -4.85E-01 -1.02E-01 -7.34E-02 -5.24E-02 -5.13E-02 -2.83E-02 -7.16E-03
-6.86E-03
ene: 4.90E-02 7.44E-02 1.19E-01 1.44E-01 2.15E-01 2.61E-01 3.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5100
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.8496E-01 -1.0187E-01 -7.3377E-02 -5.2368E-02 -5.1349E-02 -2.8283E-02
-7.1559E-03 -6.8589E-03 4.8956E-02 7.4412E-02 1.1852E-01 1.4439E-01
2.1450E-01 2.6085E-01 3.0805E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 4.60E-04 5.44E-04 2.55E-04 9.21E-04 8.65E-05 1.88E-03 4.43E-03
2.31E-03
res: 5.09E-04 1.86E-02 1.79E-02 2.53E-02 1.13E-02 1.35E-02 2.98E-02
ene: -4.87E-01 -1.07E-01 -7.18E-02 -5.50E-02 -5.28E-02 -2.86E-02 -8.54E-03
-7.02E-03
ene: 4.33E-02 7.28E-02 1.27E-01 1.49E-01 2.20E-01 2.64E-01 3.85E-01
res: 9.19E-07 1.37E-05 3.76E-06 4.80E-07 5.29E-06 1.97E-05 2.06E-05
7.15E-06
res: 1.13E-05 1.28E-05 2.36E-05 1.24E-05 3.77E-05 5.23E-05 5.51E-04
ene: -4.87E-01 -1.09E-01 -7.20E-02 -5.50E-02 -5.35E-02 -2.96E-02 -9.83E-03
-7.08E-03
ene: 4.23E-02 7.17E-02 1.26E-01 1.48E-01 2.11E-01 2.53E-01 3.52E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5106
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.8695E-01 -1.0898E-01 -7.2023E-02 -5.5033E-02 -5.3468E-02 -2.9553E-02
-9.8314E-03 -7.0779E-03 4.2333E-02 7.1721E-02 1.2607E-01 1.4839E-01
2.1139E-01 2.5261E-01 3.5196E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.94E-04 8.82E-04 2.50E-04 1.08E-03 1.04E-04 1.55E-03 2.64E-03
3.90E-04
res: 2.75E-03 1.93E-02 1.09E-02 1.45E-02 1.56E-02 7.79E-03 1.29E-02
ene: -4.73E-01 -7.75E-02 -4.69E-02 -3.61E-02 -3.49E-02 -1.70E-02 -8.26E-03
3.85E-02
ene: 4.82E-02 9.08E-02 1.08E-01 1.48E-01 2.08E-01 2.32E-01 3.44E-01
res: 5.19E-07 1.40E-05 2.78E-05 1.53E-04 6.46E-08 1.31E-04 9.01E-07
2.64E-05
res: 7.33E-05 9.15E-05 4.04E-07 1.20E-04 3.91E-04 3.45E-05 1.51E-03
ene: -4.73E-01 -7.80E-02 -4.74E-02 -4.38E-02 -3.49E-02 -2.02E-02 -8.27E-03
3.63E-02
ene: 4.66E-02 8.94E-02 1.08E-01 1.45E-01 1.63E-01 2.26E-01 3.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5112
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.7335E-01 -7.7992E-02 -4.7427E-02 -4.3811E-02 -3.4895E-02 -2.0189E-02
-8.2678E-03 3.6339E-02 4.6585E-02 8.9388E-02 1.0788E-01 1.4507E-01
1.6267E-01 2.2561E-01 3.1859E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.99E-04 8.11E-04 2.77E-04 1.05E-03 1.25E-04 1.66E-03 2.50E-03
5.63E-04
res: 3.05E-03 2.01E-02 1.28E-02 2.85E-02 8.80E-03 2.45E-02 1.40E-02
ene: -4.75E-01 -7.73E-02 -5.44E-02 -4.69E-02 -3.87E-02 -2.08E-02 -8.57E-03
2.64E-02
ene: 5.82E-02 8.19E-02 1.10E-01 1.36E-01 2.05E-01 2.36E-01 3.22E-01
res: 1.04E-06 4.22E-06 4.62E-05 1.08E-05 1.96E-06 3.37E-05 2.48E-06
1.37E-05
res: 4.60E-05 1.92E-05 2.92E-05 1.85E-05 1.94E-05 9.47E-05 1.52E-04
ene: -4.75E-01 -7.76E-02 -5.74E-02 -4.73E-02 -3.87E-02 -2.22E-02 -8.59E-03
2.45E-02
ene: 5.69E-02 8.12E-02 1.09E-01 1.34E-01 1.99E-01 2.29E-01 3.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5118
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.7550E-01 -7.7567E-02 -5.7385E-02 -4.7273E-02 -3.8696E-02 -2.2191E-02
-8.5877E-03 2.4517E-02 5.6866E-02 8.1234E-02 1.0931E-01 1.3411E-01
1.9882E-01 2.2858E-01 3.0713E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 4.03E-04 7.32E-04 3.10E-04 1.03E-03 1.60E-04 1.71E-03 2.29E-03
8.85E-04
res: 3.22E-03 2.11E-02 1.38E-02 2.92E-02 9.15E-03 2.12E-02 1.37E-02
ene: -4.77E-01 -7.67E-02 -6.08E-02 -4.68E-02 -4.08E-02 -2.17E-02 -9.26E-03
2.06E-02
ene: 6.58E-02 7.75E-02 1.05E-01 1.33E-01 2.35E-01 2.69E-01 3.18E-01
res: 1.17E-06 3.88E-06 5.82E-05 3.87E-06 2.66E-06 3.77E-05 3.82E-06
8.80E-06
res: 3.36E-05 7.71E-06 4.66E-05 6.40E-05 5.62E-05 4.03E-04 2.77E-04
ene: -4.77E-01 -7.69E-02 -6.39E-02 -4.71E-02 -4.09E-02 -2.30E-02 -9.29E-03
1.89E-02
ene: 6.48E-02 7.70E-02 1.04E-01 1.30E-01 2.28E-01 2.43E-01 3.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5124
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.7670E-01 -7.6880E-02 -6.3929E-02 -4.7078E-02 -4.0936E-02 -2.3044E-02
-9.2876E-03 1.8884E-02 6.4795E-02 7.6996E-02 1.0412E-01 1.2985E-01
2.2809E-01 2.4269E-01 3.0454E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 2.66E-04 8.74E-04 2.22E-04 1.20E-03 1.15E-04 9.20E-04 2.87E-03
3.52E-04
res: 1.97E-03 4.43E-04 8.92E-03 2.64E-03 7.20E-04 3.04E-03 4.85E-04
ene: -4.68E-01 -7.50E-02 -4.70E-02 -2.44E-02 -1.71E-02 -8.75E-03 2.21E-02
4.59E-02
ene: 4.78E-02 8.57E-02 8.97E-02 1.29E-01 1.48E-01 2.22E-01 2.36E-01
res: 8.04E-07 1.83E-05 2.31E-05 7.06E-08 7.50E-05 1.09E-06 2.77E-05
2.66E-06
res: 9.45E-06 1.05E-04 3.98E-07 2.14E-07 6.09E-06 5.44E-05 6.07E-05
ene: -4.68E-01 -7.61E-02 -4.78E-02 -2.44E-02 -1.95E-02 -8.76E-03 2.12E-02
4.56E-02
ene: 4.71E-02 8.36E-02 8.97E-02 1.29E-01 1.48E-01 2.16E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5130
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.6792E-01 -7.6132E-02 -4.7761E-02 -2.4353E-02 -1.9534E-02 -8.7610E-03
2.1164E-02 4.5558E-02 4.7141E-02 8.3593E-02 8.9695E-02 1.2876E-01
1.4795E-01 2.1605E-01 2.3349E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 2.81E-04 8.22E-04 2.73E-04 1.17E-03 1.50E-04 1.01E-03 2.84E-03
5.19E-04
res: 1.99E-03 1.29E-03 8.99E-03 6.44E-03 1.23E-03 5.21E-03 1.51E-03
ene: -4.68E-01 -7.35E-02 -4.66E-02 -2.46E-02 -1.74E-02 -9.45E-03 2.17E-02
2.75E-02
ene: 7.56E-02 8.33E-02 8.44E-02 1.22E-01 1.65E-01 2.06E-01 2.63E-01
res: 3.25E-07 1.73E-05 2.44E-05 4.12E-06 6.68E-05 1.32E-05 1.90E-05
5.84E-05
res: 5.01E-06 9.90E-05 9.61E-06 8.51E-06 7.99E-06 2.68E-05 1.66E-04
ene: -4.68E-01 -7.45E-02 -4.74E-02 -2.47E-02 -1.96E-02 -9.50E-03 2.10E-02
2.61E-02
ene: 7.51E-02 8.10E-02 8.41E-02 1.22E-01 1.64E-01 2.04E-01 2.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5136
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.6796E-01 -7.4518E-02 -4.7378E-02 -2.4684E-02 -1.9568E-02 -9.4998E-03
2.1027E-02 2.6123E-02 7.5090E-02 8.0994E-02 8.4120E-02 1.2162E-01
1.6438E-01 2.0396E-01 2.5341E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.59E-04 6.96E-04 3.49E-04 1.09E-03 2.41E-04 1.21E-03 2.74E-03
9.63E-04
res: 2.01E-03 3.84E-03 1.42E-02 1.90E-02 1.78E-02 3.24E-03 5.63E-03
ene: -4.68E-01 -7.02E-02 -4.57E-02 -2.55E-02 -1.76E-02 -1.11E-02 1.39E-02
2.76E-02
ene: 7.13E-02 7.86E-02 1.15E-01 1.17E-01 1.94E-01 1.98E-01 3.14E-01
res: 7.97E-07 9.89E-06 2.73E-05 6.88E-06 7.64E-05 2.32E-05 2.35E-05
7.43E-05
res: 3.03E-05 9.06E-05 4.00E-05 4.98E-05 2.24E-05 2.30E-05 1.62E-03
ene: -4.68E-01 -7.07E-02 -4.65E-02 -2.56E-02 -1.96E-02 -1.12E-02 1.03E-02
2.61E-02
ene: 7.08E-02 7.58E-02 1.12E-01 1.16E-01 1.92E-01 1.95E-01 2.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5142
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.6807E-01 -7.0661E-02 -4.6468E-02 -2.5646E-02 -1.9593E-02 -1.1214E-02
1.0303E-02 2.6069E-02 7.0752E-02 7.5770E-02 1.1154E-01 1.1571E-01
1.9248E-01 1.9522E-01 2.8343E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 4.46E-04 6.00E-04 3.76E-04 9.98E-04 3.25E-04 1.39E-03 2.54E-03
1.47E-03
res: 1.99E-03 7.61E-03 1.53E-02 2.37E-02 1.56E-02 5.19E-03 5.62E-03
ene: -4.68E-01 -6.66E-02 -4.50E-02 -2.62E-02 -1.60E-02 -1.25E-02 2.26E-02
3.30E-02
ene: 5.93E-02 7.54E-02 1.15E-01 1.72E-01 1.94E-01 2.37E-01 2.41E-01
res: 2.15E-06 1.67E-05 2.67E-05 1.50E-05 1.22E-04 3.31E-05 3.88E-04
2.92E-04
res: 8.37E-05 8.43E-05 5.86E-05 2.92E-04 1.58E-04 2.26E-04 4.67E-04
ene: -4.68E-01 -6.73E-02 -4.57E-02 -2.67E-02 -1.96E-02 -1.26E-02 3.89E-03
3.05E-02
ene: 5.84E-02 7.21E-02 1.13E-01 1.55E-01 1.87E-01 2.06E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5148
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.6815E-01 -6.7286E-02 -4.5680E-02 -2.6678E-02 -1.9573E-02 -1.2643E-02
3.8927E-03 3.0547E-02 5.8429E-02 7.2119E-02 1.1331E-01 1.5521E-01
1.8670E-01 2.0616E-01 2.2955E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.98E-04 8.58E-04 2.77E-04 1.10E-03 1.41E-04 1.39E-03 2.72E-03
5.39E-04
res: 2.39E-03 4.05E-02 7.48E-03 2.36E-02 2.04E-02 5.67E-03 9.63E-03
ene: -4.71E-01 -7.59E-02 -4.66E-02 -3.03E-02 -2.33E-02 -9.14E-03 2.42E-06
3.72E-02
ene: 5.67E-02 9.36E-02 1.03E-01 1.50E-01 2.02E-01 2.17E-01 3.37E-01
res: 1.09E-06 7.51E-06 3.60E-05 5.50E-06 1.63E-04 7.96E-06 3.97E-04
7.78E-05
res: 4.97E-05 1.21E-05 1.67E-04 3.87E-04 1.09E-03 4.55E-05 1.51E-03
ene: -4.71E-01 -7.61E-02 -4.72E-02 -3.04E-02 -2.68E-02 -1.35E-02 -9.17E-03
3.62E-02
ene: 5.42E-02 9.35E-02 1.01E-01 1.34E-01 1.65E-01 2.12E-01 3.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5154
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.7069E-01 -7.6148E-02 -4.7210E-02 -3.0419E-02 -2.6755E-02 -1.3473E-02
-9.1721E-03 3.6172E-02 5.4238E-02 9.3507E-02 1.0080E-01 1.3358E-01
1.6529E-01 2.1161E-01 3.0721E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 3.29E-04 4.09E-04 1.01E-03 2.98E-04 4.09E-04 1.18E-03 2.60E-03
1.62E-03
res: 1.74E-03 1.32E-03 1.34E-02 2.50E-02 1.05E-03 2.86E-03 1.63E-03
ene: -4.66E-01 -6.06E-02 -4.48E-02 -2.02E-02 -1.33E-02 -1.28E-02 1.69E-02
4.72E-02
ene: 4.95E-02 9.52E-02 9.84E-02 1.39E-01 1.85E-01 2.08E-01 2.41E-01
res: 1.19E-06 3.24E-05 1.63E-05 4.72E-05 3.83E-05 1.15E-04 9.88E-05
3.52E-05
res: 4.96E-05 9.10E-05 1.47E-05 2.83E-06 6.87E-06 7.16E-05 2.71E-04
ene: -4.66E-01 -6.19E-02 -4.54E-02 -2.16E-02 -1.53E-02 -1.36E-02 1.49E-02
4.57E-02
ene: 4.84E-02 9.36E-02 9.70E-02 1.39E-01 1.84E-01 1.99E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5160
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.6600E-01 -6.1856E-02 -4.5395E-02 -2.1605E-02 -1.5306E-02 -1.3607E-02
1.4914E-02 4.5695E-02 4.8370E-02 9.3649E-02 9.7008E-02 1.3854E-01
1.8414E-01 1.9883E-01 2.2719E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 3.57E-04 1.38E-04 8.92E-04 1.27E-04 5.45E-04 1.12E-03 1.92E-03
2.47E-03
res: 1.71E-03 3.94E-04 3.62E-02 2.56E-02 6.96E-04 8.36E-03 4.56E-04
ene: -4.65E-01 -5.31E-02 -4.44E-02 -1.60E-02 -1.45E-02 -7.16E-03 6.94E-03
3.38E-02
ene: 9.11E-02 1.00E-01 1.02E-01 1.68E-01 1.78E-01 1.86E-01 2.86E-01
res: 9.18E-07 1.51E-05 6.24E-06 5.07E-05 5.05E-05 2.20E-04 1.69E-04
2.16E-05
res: 2.46E-05 1.17E-04 6.90E-05 4.11E-06 2.74E-04 4.83E-05 9.49E-04
ene: -4.65E-01 -5.36E-02 -4.46E-02 -1.82E-02 -1.52E-02 -1.12E-02 3.88E-03
3.35E-02
ene: 8.94E-02 9.01E-02 1.02E-01 1.41E-01 1.68E-01 1.85E-01 2.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5166
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.6486E-01 -5.3621E-02 -4.4557E-02 -1.8198E-02 -1.5238E-02 -1.1219E-02
3.8835E-03 3.3495E-02 8.9428E-02 9.0115E-02 1.0178E-01 1.4079E-01
1.6752E-01 1.8478E-01 2.6386E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 4.29E-04 6.92E-04 2.68E-04 1.03E-03 1.05E-04 1.80E-03 2.35E-03
3.81E-03
res: 5.60E-04 2.00E-02 1.59E-02 2.75E-02 1.02E-02 1.54E-02 3.41E-02
ene: -4.81E-01 -8.59E-02 -7.36E-02 -4.84E-02 -4.75E-02 -2.48E-02 -7.86E-03
3.63E-03
ene: 6.17E-02 7.52E-02 1.22E-01 1.30E-01 2.28E-01 2.84E-01 2.92E-01
res: 1.03E-06 2.52E-05 9.61E-06 2.89E-06 1.01E-06 3.03E-05 1.93E-06
1.14E-05
res: 8.24E-06 2.86E-05 8.47E-05 1.27E-05 3.42E-05 5.00E-05 8.72E-05
ene: -4.81E-01 -8.81E-02 -7.42E-02 -4.88E-02 -4.75E-02 -2.60E-02 -7.88E-03
2.00E-03
ene: 6.11E-02 7.42E-02 1.16E-01 1.30E-01 2.20E-01 2.72E-01 2.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5172
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.8132E-01 -8.8133E-02 -7.4228E-02 -4.8765E-02 -4.7522E-02 -2.6021E-02
-7.8762E-03 2.0027E-03 6.1085E-02 7.4197E-02 1.1600E-01 1.2960E-01
2.2031E-01 2.7151E-01 2.7887E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.86E-04 7.04E-04 3.62E-04 9.87E-04 2.27E-04 1.56E-03 2.33E-03
1.21E-03
res: 2.54E-03 2.12E-02 1.12E-02 2.88E-02 3.88E-02 7.93E-03 1.37E-02
ene: -4.72E-01 -7.30E-02 -4.58E-02 -3.58E-02 -3.10E-02 -1.66E-02 -1.10E-02
4.54E-02
ene: 5.04E-02 8.02E-02 9.53E-02 1.61E-01 2.26E-01 2.44E-01 3.31E-01
res: 1.36E-06 2.39E-06 9.78E-06 6.79E-05 9.49E-05 1.30E-04 1.13E-05
1.74E-05
res: 5.92E-05 7.59E-05 1.33E-05 2.72E-04 1.53E-05 2.20E-04 1.44E-02
ene: -4.72E-01 -7.30E-02 -4.62E-02 -3.80E-02 -3.26E-02 -1.85E-02 -1.10E-02
4.33E-02
ene: 4.92E-02 7.85E-02 9.47E-02 1.55E-01 2.21E-01 2.24E-01 2.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5178
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.7199E-01 -7.3047E-02 -4.6202E-02 -3.7989E-02 -3.2627E-02 -1.8503E-02
-1.1039E-02 4.3333E-02 4.9225E-02 7.8498E-02 9.4723E-02 1.5483E-01
2.2060E-01 2.2374E-01 2.3643E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 4.81E-04 4.06E-04 2.43E-04 6.47E-04 7.33E-05 1.91E-03 4.82E-03
2.22E-03
res: 4.22E-04 1.66E-02 1.91E-02 2.27E-02 1.19E-02 1.30E-02 2.28E-02
ene: -4.91E-01 -1.22E-01 -6.84E-02 -6.04E-02 -5.90E-02 -3.18E-02 -1.09E-02
-6.55E-03
ene: 2.81E-02 6.35E-02 1.47E-01 1.64E-01 2.13E-01 2.38E-01 4.62E-01
res: 8.82E-07 8.72E-06 1.92E-06 2.37E-07 9.83E-06 2.05E-05 2.12E-05
1.01E-06
res: 1.58E-05 6.67E-06 2.39E-05 5.12E-06 4.28E-05 5.98E-05 9.27E-04
ene: -4.91E-01 -1.23E-01 -6.85E-02 -6.04E-02 -6.01E-02 -3.25E-02 -1.18E-02
-6.55E-03
ene: 2.67E-02 6.25E-02 1.46E-01 1.64E-01 2.05E-01 2.30E-01 4.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5184
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.9135E-01 -1.2334E-01 -6.8521E-02 -6.0390E-02 -6.0113E-02 -3.2544E-02
-1.1798E-02 -6.5534E-03 2.6735E-02 6.2481E-02 1.4627E-01 1.6417E-01
2.0453E-01 2.3005E-01 4.2014E-01
Total charge density [el/Bohr^3]
, Maximum= 1.2296E+00 at reduced coord. 0.6750 0.3500 0.9922
, Minimum= 3.0574E-03 at reduced coord. 0.0000 0.0000 0.8516
ETOT 1 -70.107144421522 -7.011E+01 1.436E-02 5.253E+05 1.604E-02
1.603E-02
scprqt: <Vxc>= -2.8096229E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 8.94025E+00 8.69640E+00 7.19904E+00 4.17650E+00 3.58802E+00
6-10 : 3.58802E+00 2.82194E+00 2.59358E+00 2.59358E+00 2.52985E+00
11-15: 2.21550E+00 1.93848E+00 1.93848E+00 1.89518E+00 1.87096E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.05206E+00 1.05248E+00 1.05479E+00 1.05508E+00
Simple mixing update:
residual square of the potential : 8430.98916311520
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.03E-02 6.65E-03 1.68E-03 4.61E-02 8.28E-05 2.80E-02 3.35E-02
3.50E-05
res: 7.79E-02 6.06E-02 2.96E-02 2.97E-04 3.13E-02 7.34E-02 2.89E-02
ene: -1.10E+00 -6.52E-01 -6.50E-01 -5.44E-01 -5.40E-01 -5.23E-01 -5.06E-01
-4.55E-01
ene: -4.53E-01 -2.75E-01 -1.52E-01 -8.86E-02 2.24E-02 3.10E-02 2.57E-01
res: 4.39E-06 1.33E-07 4.31E-08 2.23E-05 2.63E-08 1.16E-06 1.31E-04
2.19E-06
res: 1.71E-06 2.22E-05 5.97E-06 5.75E-06 1.04E-04 9.98E-06 1.97E-04
ene: -1.10E+00 -6.52E-01 -6.50E-01 -5.45E-01 -5.40E-01 -5.23E-01 -5.18E-01
-4.55E-01
ene: -4.53E-01 -2.78E-01 -1.52E-01 -8.93E-02 9.95E-03 3.00E-02 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5190
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0961E+00 -6.5154E-01 -6.5020E-01 -5.4529E-01 -5.4034E-01 -5.2308E-01
-5.1843E-01 -4.5483E-01 -4.5310E-01 -2.7774E-01 -1.5204E-01 -8.9273E-02
9.9468E-03 3.0028E-02 2.2655E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 9.11E-03 1.24E-02 1.23E-02 1.31E-04 4.85E-02 2.21E-02 5.59E-05
6.91E-02
res: 7.29E-02 7.48E-02 6.99E-02 3.36E-04 3.21E-02 2.65E-02 3.25E-02
ene: -1.09E+00 -6.50E-01 -6.41E-01 -5.59E-01 -5.41E-01 -5.29E-01 -4.89E-01
-4.77E-01
ene: -4.72E-01 -2.34E-01 -1.33E-01 -5.71E-02 4.39E-02 7.97E-02 2.17E-01
res: 3.51E-05 5.99E-06 2.25E-07 2.29E-05 5.14E-08 2.07E-05 1.18E-04
4.68E-05
res: 6.64E-07 5.50E-05 3.12E-06 5.56E-05 1.00E-04 1.24E-04 2.70E-04
ene: -1.09E+00 -6.50E-01 -6.41E-01 -5.60E-01 -5.41E-01 -5.30E-01 -4.97E-01
-4.80E-01
ene: -4.72E-01 -2.36E-01 -1.34E-01 -5.95E-02 3.11E-02 5.65E-02 6.83E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5196
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0908E+00 -6.5046E-01 -6.4055E-01 -5.6020E-01 -5.4082E-01 -5.3000E-01
-4.9694E-01 -4.7978E-01 -4.7216E-01 -2.3552E-01 -1.3372E-01 -5.9526E-02
3.1132E-02 5.6493E-02 6.8331E-02
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 9.42E-03 9.41E-03 8.48E-03 2.67E-04 5.27E-02 2.31E-02 6.82E-02
1.87E-03
res: 7.29E-02 7.00E-02 5.48E-02 1.21E-03 3.21E-02 2.70E-02 3.36E-02
ene: -1.09E+00 -6.51E-01 -6.43E-01 -5.56E-01 -5.41E-01 -5.27E-01 -4.92E-01
-4.72E-01
ene: -4.68E-01 -2.43E-01 -1.38E-01 -6.44E-02 3.86E-02 7.24E-02 2.24E-01
res: 3.57E-05 4.73E-06 4.18E-07 3.05E-05 1.51E-07 1.11E-05 1.22E-04
4.13E-05
res: 6.53E-06 3.62E-05 3.62E-06 5.19E-05 1.00E-04 1.22E-04 3.07E-04
ene: -1.09E+00 -6.51E-01 -6.43E-01 -5.58E-01 -5.41E-01 -5.28E-01 -5.01E-01
-4.75E-01
ene: -4.68E-01 -2.45E-01 -1.38E-01 -6.69E-02 2.59E-02 5.11E-02 8.42E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5202
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0920E+00 -6.5094E-01 -6.4284E-01 -5.5781E-01 -5.4080E-01 -5.2771E-01
-5.0072E-01 -4.7467E-01 -4.6842E-01 -2.4498E-01 -1.3828E-01 -6.6901E-02
2.5922E-02 5.1111E-02 8.4190E-02
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 6.84E-03 1.13E-02 1.17E-02 4.42E-02 2.27E-04 1.93E-02 7.89E-05
5.60E-02
res: 1.25E-02 6.94E-02 2.09E-04 2.86E-02 2.49E-02 1.82E-02 2.35E-02
ene: -1.08E+00 -6.41E-01 -6.25E-01 -5.69E-01 -5.53E-01 -5.41E-01 -4.98E-01
-4.89E-01
ene: -4.70E-01 -1.58E-01 -9.38E-02 -1.20E-02 1.53E-03 7.45E-02 1.89E-01
res: 6.01E-05 3.32E-05 2.05E-07 6.47E-06 1.28E-05 5.51E-08 9.74E-08
1.48E-04
res: 9.34E-05 2.43E-04 6.71E-05 1.17E-04 2.92E-05 8.41E-05 1.42E-03
ene: -1.08E+00 -6.43E-01 -6.25E-01 -5.70E-01 -5.54E-01 -5.41E-01 -4.98E-01
-4.97E-01
ene: -4.79E-01 -1.72E-01 -9.83E-02 -1.69E-02 -1.21E-03 6.35E-02 1.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5208
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0841E+00 -6.4328E-01 -6.2530E-01 -5.6983E-01 -5.5379E-01 -5.4144E-01
-4.9837E-01 -4.9667E-01 -4.7902E-01 -1.7160E-01 -9.8313E-02 -1.6945E-02
-1.2110E-03 6.3536E-02 1.1629E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 7.34E-03 2.12E-02 3.42E-02 1.72E-02 9.72E-04 2.68E-02 2.92E-04
5.49E-02
res: 1.42E-02 7.30E-02 5.73E-03 4.15E-02 1.53E-02 2.75E-02 2.35E-02
ene: -1.08E+00 -6.44E-01 -6.28E-01 -5.67E-01 -5.46E-01 -5.42E-01 -4.97E-01
-4.88E-01
ene: -4.76E-01 -1.84E-01 -1.05E-01 -1.33E-02 1.22E-02 7.07E-02 1.20E-01
res: 3.03E-05 2.47E-05 9.04E-07 1.52E-05 7.39E-06 3.37E-07 1.66E-05
4.79E-05
res: 1.13E-04 2.07E-05 1.62E-05 4.30E-05 7.07E-05 4.50E-05 7.74E-05
ene: -1.09E+00 -6.45E-01 -6.28E-01 -5.68E-01 -5.47E-01 -5.42E-01 -4.99E-01
-4.91E-01
ene: -4.82E-01 -1.86E-01 -1.07E-01 -1.59E-02 3.23E-03 5.96E-02 1.01E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5214
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0853E+00 -6.4517E-01 -6.2828E-01 -5.6824E-01 -5.4713E-01 -5.4157E-01
-4.9858E-01 -4.9114E-01 -4.8187E-01 -1.8551E-01 -1.0658E-01 -1.5927E-02
3.2312E-03 5.9570E-02 1.0052E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 7.41E-03 4.20E-02 5.29E-02 2.12E-02 1.78E-03 2.37E-02 6.14E-04
5.59E-02
res: 2.07E-02 7.35E-02 6.41E-03 5.66E-02 3.02E-02 1.10E-02 2.49E-02
ene: -1.09E+00 -6.44E-01 -6.30E-01 -5.66E-01 -5.43E-01 -5.42E-01 -4.99E-01
-4.86E-01
ene: -4.78E-01 -1.90E-01 -1.10E-01 -2.09E-02 3.68E-02 6.84E-02 1.15E-01
res: 3.27E-05 2.76E-05 2.05E-06 1.61E-05 5.08E-06 5.92E-07 2.01E-05
3.81E-05
res: 1.09E-04 3.37E-05 6.33E-06 2.97E-05 2.09E-04 3.75E-05 1.26E-04
ene: -1.09E+00 -6.46E-01 -6.30E-01 -5.67E-01 -5.43E-01 -5.42E-01 -5.00E-01
-4.88E-01
ene: -4.83E-01 -1.92E-01 -1.11E-01 -2.29E-02 1.83E-02 5.69E-02 9.38E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5220
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0860E+00 -6.4590E-01 -6.2976E-01 -5.6715E-01 -5.4294E-01 -5.4188E-01
-4.9967E-01 -4.8847E-01 -4.8344E-01 -1.9214E-01 -1.1069E-01 -2.2877E-02
1.8269E-02 5.6870E-02 9.3849E-02
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.98E-03 8.25E-03 4.50E-03 2.80E-04 1.28E-02 8.80E-05 1.38E-02
1.60E-02
res: 2.02E-02 4.57E-02 1.68E-04 8.14E-03 3.14E-02 2.21E-02 2.05E-02
ene: -1.08E+00 -6.33E-01 -6.16E-01 -5.72E-01 -5.70E-01 -5.42E-01 -5.12E-01
-4.90E-01
ene: -4.50E-01 -1.02E-01 -6.71E-02 -2.12E-02 6.07E-02 8.58E-02 1.17E-01
res: 8.21E-05 1.51E-05 4.12E-08 2.20E-05 7.66E-05 5.82E-08 3.63E-08
4.21E-04
res: 2.05E-04 3.52E-04 1.12E-05 1.24E-03 8.51E-05 1.13E-04 6.27E-04
ene: -1.08E+00 -6.35E-01 -6.16E-01 -5.73E-01 -5.72E-01 -5.42E-01 -5.12E-01
-5.00E-01
ene: -4.72E-01 -1.13E-01 -7.82E-02 -6.87E-02 4.36E-02 7.71E-02 8.68E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5226
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0810E+00 -6.3531E-01 -6.1641E-01 -5.7304E-01 -5.7244E-01 -5.4171E-01
-5.1189E-01 -4.9980E-01 -4.7210E-01 -1.1251E-01 -7.8155E-02 -6.8739E-02
4.3596E-02 7.7113E-02 8.6802E-02
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.92E-03 8.11E-03 4.61E-03 1.87E-03 1.46E-02 2.66E-04 8.95E-02
8.90E-02
res: 2.35E-02 5.80E-02 5.21E-03 3.30E-02 1.60E-02 2.06E-02 1.42E-02
ene: -1.08E+00 -6.31E-01 -6.16E-01 -5.72E-01 -5.71E-01 -5.42E-01 -5.15E-01
-4.88E-01
ene: -4.48E-01 -1.15E-01 -6.28E-02 -6.15E-02 6.47E-02 7.79E-02 1.27E-01
res: 3.35E-05 9.88E-05 4.36E-06 6.38E-06 7.16E-06 1.03E-06 1.80E-05
1.94E-04
res: 2.48E-04 2.76E-05 7.98E-05 8.43E-05 1.18E-04 1.08E-04 3.03E-04
ene: -1.08E+00 -6.35E-01 -6.16E-01 -5.73E-01 -5.71E-01 -5.42E-01 -5.16E-01
-4.98E-01
ene: -4.72E-01 -1.19E-01 -6.93E-02 -6.74E-02 4.85E-02 6.10E-02 1.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5232
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0810E+00 -6.3497E-01 -6.1600E-01 -5.7281E-01 -5.7137E-01 -5.4205E-01
-5.1638E-01 -4.9801E-01 -4.7202E-01 -1.1878E-01 -6.9292E-02 -6.7355E-02
4.8507E-02 6.0971E-02 1.0841E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 3.58E-03 7.06E-03 4.79E-03 6.67E-03 1.96E-02 6.42E-04 4.77E-02
1.57E-02
res: 4.08E-03 6.75E-02 3.10E-02 5.51E-02 2.93E-02 8.44E-03 1.29E-02
ene: -1.08E+00 -6.32E-01 -6.14E-01 -5.72E-01 -5.66E-01 -5.43E-01 -5.23E-01
-4.90E-01
ene: -4.56E-01 -1.14E-01 -6.17E-02 -3.59E-02 6.19E-02 8.22E-02 1.79E-01
res: 4.38E-05 4.51E-05 1.67E-05 3.47E-06 7.59E-05 2.29E-06 5.76E-05
1.38E-04
res: 1.99E-04 2.30E-04 1.03E-04 2.86E-04 2.48E-04 1.92E-04 5.07E-04
ene: -1.08E+00 -6.34E-01 -6.15E-01 -5.72E-01 -5.68E-01 -5.43E-01 -5.25E-01
-4.96E-01
ene: -4.72E-01 -1.26E-01 -7.04E-02 -4.52E-02 4.73E-02 6.18E-02 1.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5238
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0811E+00 -6.3427E-01 -6.1505E-01 -5.7228E-01 -5.6822E-01 -5.4284E-01
-5.2516E-01 -4.9564E-01 -4.7187E-01 -1.2611E-01 -7.0405E-02 -4.5181E-02
4.7347E-02 6.1793E-02 1.2804E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.68E-03 5.81E-03 4.84E-03 1.18E-02 2.40E-02 7.90E-04 6.76E-02
1.12E-02
res: 2.69E-03 6.75E-02 6.80E-02 1.49E-02 1.48E-02 8.91E-03 7.65E-03
ene: -1.08E+00 -6.32E-01 -6.14E-01 -5.72E-01 -5.63E-01 -5.43E-01 -5.31E-01
-4.91E-01
ene: -4.59E-01 -1.28E-01 -6.44E-02 -1.36E-02 5.97E-02 9.50E-02 1.24E-01
res: 3.05E-05 1.34E-05 1.02E-05 4.03E-06 5.10E-05 1.90E-06 2.77E-05
6.24E-05
res: 1.15E-04 1.94E-05 6.38E-05 1.60E-04 1.12E-04 2.73E-04 2.21E-04
ene: -1.08E+00 -6.34E-01 -6.14E-01 -5.72E-01 -5.65E-01 -5.43E-01 -5.33E-01
-4.94E-01
ene: -4.72E-01 -1.30E-01 -7.13E-02 -2.70E-02 4.03E-02 7.70E-02 1.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5244
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0811E+00 -6.3375E-01 -6.1426E-01 -5.7183E-01 -5.6456E-01 -5.4349E-01
-5.3265E-01 -4.9449E-01 -4.7175E-01 -1.3030E-01 -7.1314E-02 -2.6971E-02
4.0272E-02 7.6993E-02 1.1889E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 4.98E-03 8.43E-03 7.14E-03 1.36E-02 7.94E-02 8.26E-02 2.75E-04
1.02E-02
res: 6.22E-02 2.04E-03 6.11E-02 3.70E-02 3.36E-02 9.73E-03 6.11E-03
ene: -1.08E+00 -6.38E-01 -6.21E-01 -5.71E-01 -5.60E-01 -5.42E-01 -5.09E-01
-4.90E-01
ene: -4.63E-01 -1.38E-01 -7.82E-02 -3.15E-02 3.10E-02 7.92E-02 1.48E-01
res: 4.45E-05 2.04E-05 6.37E-06 3.26E-06 3.59E-05 8.86E-07 1.87E-05
1.24E-04
res: 1.77E-04 1.19E-04 8.59E-05 4.91E-05 9.99E-05 1.22E-04 4.14E-04
ene: -1.08E+00 -6.40E-01 -6.21E-01 -5.71E-01 -5.61E-01 -5.42E-01 -5.09E-01
-4.96E-01
ene: -4.75E-01 -1.51E-01 -8.61E-02 -3.40E-02 1.98E-02 6.49E-02 1.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5250
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0825E+00 -6.3972E-01 -6.2083E-01 -5.7129E-01 -5.6125E-01 -5.4188E-01
-5.0943E-01 -4.9622E-01 -4.7544E-01 -1.5132E-01 -8.6070E-02 -3.4016E-02
1.9802E-02 6.4901E-02 1.3117E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.37E-03 4.13E-03 3.31E-03 8.04E-03 1.01E-02 9.85E-04 6.14E-03
8.79E-02
res: 7.29E-02 4.05E-02 1.24E-02 2.14E-02 1.01E-02 1.63E-02 1.65E-02
ene: -1.08E+00 -6.26E-01 -6.08E-01 -5.72E-01 -5.72E-01 -5.43E-01 -5.42E-01
-4.89E-01
ene: -4.48E-01 -9.59E-02 -4.90E-02 -3.33E-02 6.76E-02 8.52E-02 1.42E-01
res: 3.20E-05 2.12E-05 1.22E-05 1.62E-05 1.56E-05 3.49E-06 2.72E-05
1.07E-04
res: 2.90E-04 9.68E-05 4.07E-05 2.29E-04 1.17E-04 8.14E-05 3.44E-04
ene: -1.08E+00 -6.28E-01 -6.09E-01 -5.73E-01 -5.73E-01 -5.44E-01 -5.43E-01
-4.95E-01
ene: -4.69E-01 -1.03E-01 -5.36E-02 -4.81E-02 5.71E-02 7.41E-02 1.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5256
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0799E+00 -6.2786E-01 -6.0869E-01 -5.7293E-01 -5.7274E-01 -5.4394E-01
-5.4286E-01 -4.9535E-01 -4.6903E-01 -1.0279E-01 -5.3645E-02 -4.8133E-02
5.7133E-02 7.4085E-02 1.1012E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.00E-03 2.77E-03 2.12E-03 4.68E-03 1.39E-03 1.16E-02 5.20E-03
9.63E-04
res: 1.03E-02 1.75E-02 1.77E-02 1.22E-02 5.85E-03 1.15E-02 1.63E-02
ene: -1.08E+00 -6.21E-01 -6.04E-01 -5.72E-01 -5.71E-01 -5.58E-01 -5.44E-01
-4.89E-01
ene: -4.61E-01 -8.62E-02 -3.87E-02 -2.30E-02 5.64E-02 7.77E-02 1.37E-01
res: 6.16E-06 1.43E-05 5.74E-06 1.18E-05 1.15E-05 1.32E-05 3.78E-06
1.05E-04
res: 9.81E-05 6.74E-05 1.34E-05 2.04E-04 2.31E-05 9.18E-05 9.73E-05
ene: -1.08E+00 -6.23E-01 -6.04E-01 -5.73E-01 -5.72E-01 -5.59E-01 -5.45E-01
-4.95E-01
ene: -4.68E-01 -9.07E-02 -4.19E-02 -4.13E-02 5.42E-02 6.92E-02 1.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5262
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0792E+00 -6.2301E-01 -6.0422E-01 -5.7293E-01 -5.7175E-01 -5.5879E-01
-5.4464E-01 -4.9522E-01 -4.6751E-01 -9.0693E-02 -4.1868E-02 -4.1250E-02
5.4211E-02 6.9212E-02 1.2595E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 8.47E-03 3.62E-02 3.84E-02 3.60E-02 4.69E-04 2.13E-02 7.43E-04
6.36E-02
res: 7.29E-02 5.64E-02 7.64E-02 9.76E-03 3.15E-02 1.32E-02 2.59E-02
ene: -1.09E+00 -6.48E-01 -6.36E-01 -5.62E-01 -5.41E-01 -5.34E-01 -4.85E-01
-4.84E-01
ene: -4.80E-01 -2.16E-01 -1.24E-01 -4.34E-02 5.40E-02 5.57E-02 9.98E-02
res: 3.51E-05 1.91E-05 7.82E-07 1.88E-05 2.28E-07 6.06E-06 3.79E-05
9.63E-05
res: 2.30E-05 3.11E-05 3.13E-06 1.93E-05 4.07E-05 9.33E-05 1.59E-04
ene: -1.09E+00 -6.49E-01 -6.36E-01 -5.64E-01 -5.41E-01 -5.35E-01 -4.91E-01
-4.87E-01
ene: -4.81E-01 -2.17E-01 -1.25E-01 -4.48E-02 4.15E-02 4.16E-02 7.37E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5268
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0887E+00 -6.4901E-01 -6.3610E-01 -5.6370E-01 -5.4118E-01 -5.3498E-01
-4.9064E-01 -4.8727E-01 -4.8068E-01 -2.1738E-01 -1.2454E-01 -4.4814E-02
4.1528E-02 4.1625E-02 7.3666E-02
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.08E-03 9.16E-03 1.09E-02 7.73E-02 4.21E-02 4.88E-02 6.45E-04
5.69E-02
res: 9.19E-03 3.24E-03 7.56E-02 1.32E-02 3.13E-02 7.65E-03 2.40E-02
ene: -1.08E+00 -6.40E-01 -6.22E-01 -5.69E-01 -5.53E-01 -5.43E-01 -5.14E-01
-4.84E-01
ene: -4.72E-01 -1.59E-01 -9.03E-02 1.57E-02 8.66E-02 1.13E-01 1.81E-01
res: 3.37E-05 9.97E-06 1.71E-05 9.12E-06 1.73E-05 9.66E-07 6.50E-05
1.60E-04
res: 8.93E-05 2.93E-05 1.91E-05 4.76E-05 6.25E-05 3.59E-03 3.01E-03
ene: -1.08E+00 -6.41E-01 -6.22E-01 -5.70E-01 -5.53E-01 -5.43E-01 -5.17E-01
-4.92E-01
ene: -4.77E-01 -1.62E-01 -9.24E-02 -3.16E-03 6.21E-03 7.44E-02 1.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5274
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0833E+00 -6.4065E-01 -6.2209E-01 -5.6994E-01 -5.5336E-01 -5.4274E-01
-5.1660E-01 -4.9245E-01 -4.7678E-01 -1.6211E-01 -9.2446E-02 -3.1623E-03
6.2115E-03 7.4449E-02 1.5955E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.00E-02 7.22E-03 4.03E-03 7.39E-04 5.10E-02 2.60E-02 5.31E-02
8.60E-05
res: 7.46E-02 6.25E-02 3.91E-02 4.97E-04 3.17E-02 7.11E-02 3.09E-02
ene: -1.09E+00 -6.51E-01 -6.48E-01 -5.49E-01 -5.40E-01 -5.24E-01 -5.00E-01
-4.62E-01
ene: -4.58E-01 -2.47E-01 -1.47E-01 -7.37E-02 2.78E-02 6.05E-02 1.76E-01
res: 1.23E-05 4.30E-06 4.20E-07 3.21E-05 6.42E-08 3.98E-06 1.33E-04
6.26E-06
res: 3.28E-06 5.97E-04 5.45E-06 3.15E-04 1.01E-04 8.60E-04 7.06E-04
ene: -1.09E+00 -6.52E-01 -6.48E-01 -5.51E-01 -5.40E-01 -5.24E-01 -5.11E-01
-4.63E-01
ene: -4.58E-01 -2.66E-01 -1.47E-01 -8.15E-02 1.53E-02 3.80E-02 1.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5280
eigenvalues (hartree) for 15 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.0947E+00 -6.5152E-01 -6.4768E-01 -5.5106E-01 -5.4049E-01 -5.2434E-01
-5.1082E-01 -4.6250E-01 -4.5849E-01 -2.6565E-01 -1.4746E-01 -8.1491E-02
1.5267E-02 3.8002E-02 1.2475E-01
Total charge density [el/Bohr^3]
, Maximum= 1.4613E+00 at reduced coord. 0.7500 0.4750 0.0313
, Minimum= 1.7075E-07 at reduced coord. 0.0000 0.0000 0.5781
ETOT 2 -77.580295578404 -7.473E+00 3.589E-03 2.675E+03 1.433E-02
1.695E-03
scprqt: <Vxc>= -1.3382201E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.897 0.103
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.07E-02 1.01E-03 7.51E-04 2.85E-03 4.19E-05 2.15E-03 9.41E-03
3.05E-03
res: 1.68E-03 1.11E-02 7.52E-03 7.92E-04 3.10E-03 6.19E-04 1.92E-03
ene: -7.68E-01 -3.75E-01 -3.72E-01 -3.06E-01 -3.04E-01 -3.03E-01 -2.40E-01
-1.27E-01
ene: -1.12E-01 -6.66E-02 4.11E-02 6.84E-02 1.77E-01 1.84E-01 3.08E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5286
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6816E-01 -3.7478E-01 -3.7245E-01 -3.0600E-01 -3.0372E-01 -3.0342E-01
-2.3987E-01 -1.2694E-01 -1.1233E-01 -6.6555E-02 4.1081E-02 6.8394E-02
1.7663E-01 1.8370E-01 3.0800E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 9.36E-03 3.32E-03 7.19E-04 3.87E-03 5.58E-05 2.57E-03 7.14E-03
9.13E-03
res: 2.00E-03 1.30E-02 6.24E-03 1.13E-03 1.77E-03 1.49E-03 4.48E-03
ene: -7.58E-01 -3.79E-01 -3.61E-01 -3.18E-01 -3.04E-01 -3.03E-01 -2.09E-01
-1.89E-01
ene: -1.44E-01 -1.47E-02 5.09E-02 1.02E-01 1.93E-01 2.05E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5292
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.5840E-01 -3.7919E-01 -3.6143E-01 -3.1838E-01 -3.0417E-01 -3.0269E-01
-2.0937E-01 -1.8891E-01 -1.4371E-01 -1.4658E-02 5.0938E-02 1.0152E-01
1.9257E-01 2.0530E-01 2.4407E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 9.60E-03 2.33E-03 1.09E-03 3.95E-03 5.67E-05 2.27E-03 7.52E-03
7.07E-03
res: 3.45E-03 1.25E-02 6.58E-03 1.03E-03 2.10E-03 8.73E-04 4.20E-03
ene: -7.61E-01 -3.78E-01 -3.64E-01 -3.16E-01 -3.04E-01 -3.03E-01 -2.16E-01
-1.76E-01
ene: -1.39E-01 -2.31E-02 4.89E-02 9.40E-02 1.90E-01 2.00E-01 2.53E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5298
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6062E-01 -3.7841E-01 -3.6408E-01 -3.1610E-01 -3.0412E-01 -3.0293E-01
-2.1583E-01 -1.7598E-01 -1.3944E-01 -2.3099E-02 4.8888E-02 9.3972E-02
1.9034E-01 1.9979E-01 2.5338E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 7.42E-03 7.32E-03 7.31E-04 2.91E-03 2.86E-03 7.29E-05 1.48E-03
8.51E-03
res: 4.69E-03 1.34E-02 3.61E-03 8.11E-03 2.01E-03 3.12E-04 1.58E-03
ene: -7.45E-01 -3.79E-01 -3.44E-01 -3.28E-01 -3.05E-01 -3.02E-01 -2.48E-01
-1.83E-01
ene: -1.73E-01 4.12E-02 6.03E-02 1.51E-01 1.96E-01 2.08E-01 2.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5304
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4539E-01 -3.7854E-01 -3.4392E-01 -3.2773E-01 -3.0512E-01 -3.0225E-01
-2.4837E-01 -1.8274E-01 -1.7252E-01 4.1214E-02 6.0349E-02 1.5148E-01
1.9574E-01 2.0821E-01 2.6553E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 7.57E-03 5.97E-03 1.09E-03 3.00E-03 2.96E-03 8.39E-05 5.94E-03
7.75E-03
res: 5.18E-03 1.35E-02 4.24E-03 1.18E-03 8.00E-03 4.01E-04 1.25E-03
ene: -7.48E-01 -3.79E-01 -3.47E-01 -3.26E-01 -3.05E-01 -3.02E-01 -2.36E-01
-1.81E-01
ene: -1.79E-01 3.27E-02 5.94E-02 1.44E-01 2.02E-01 2.07E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5310
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4782E-01 -3.7899E-01 -3.4742E-01 -3.2605E-01 -3.0530E-01 -3.0209E-01
-2.3581E-01 -1.8077E-01 -1.7940E-01 3.2701E-02 5.9449E-02 1.4422E-01
2.0171E-01 2.0711E-01 2.5471E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 7.38E-03 4.44E-03 1.83E-03 3.21E-03 2.64E-03 1.00E-04 5.19E-03
9.48E-03
res: 5.46E-03 1.33E-02 4.60E-03 1.37E-03 7.17E-03 6.25E-04 1.38E-03
ene: -7.49E-01 -3.79E-01 -3.49E-01 -3.25E-01 -3.06E-01 -3.02E-01 -2.25E-01
-1.87E-01
ene: -1.83E-01 3.09E-02 5.92E-02 1.41E-01 2.07E-01 2.11E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5316
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4915E-01 -3.7867E-01 -3.4921E-01 -3.2477E-01 -3.0578E-01 -3.0207E-01
-2.2487E-01 -1.8654E-01 -1.8316E-01 3.0920E-02 5.9162E-02 1.4142E-01
2.0721E-01 2.1118E-01 2.4651E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 6.43E-03 1.05E-02 7.51E-04 3.47E-03 1.27E-03 8.04E-05 1.10E-03
7.13E-03
res: 4.27E-03 1.22E-02 1.09E-02 7.49E-04 3.38E-03 2.10E-04 1.72E-03
ene: -7.39E-01 -3.74E-01 -3.34E-01 -3.31E-01 -3.06E-01 -3.05E-01 -2.74E-01
-2.02E-01
ene: -1.55E-01 6.27E-02 7.74E-02 1.52E-01 2.04E-01 2.26E-01 2.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5322
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.3927E-01 -3.7371E-01 -3.3366E-01 -3.3095E-01 -3.0554E-01 -3.0474E-01
-2.7429E-01 -2.0157E-01 -1.5472E-01 6.2678E-02 7.7445E-02 1.5177E-01
2.0444E-01 2.2643E-01 2.5924E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 6.17E-03 9.82E-03 1.26E-03 3.35E-03 1.54E-03 1.09E-04 2.63E-03
7.50E-03
res: 4.16E-03 1.25E-02 1.22E-03 1.06E-02 2.89E-03 1.17E-03 1.02E-03
ene: -7.39E-01 -3.73E-01 -3.33E-01 -3.31E-01 -3.06E-01 -3.05E-01 -2.73E-01
-2.08E-01
ene: -1.55E-01 6.42E-02 8.23E-02 1.55E-01 2.06E-01 2.22E-01 2.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5328
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.3933E-01 -3.7258E-01 -3.3326E-01 -3.3054E-01 -3.0605E-01 -3.0454E-01
-2.7294E-01 -2.0764E-01 -1.5486E-01 6.4209E-02 8.2261E-02 1.5528E-01
2.0595E-01 2.2204E-01 2.6891E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 6.21E-03 7.96E-03 2.58E-03 3.02E-03 2.09E-03 1.78E-04 4.78E-03
8.10E-03
res: 3.89E-03 1.29E-02 1.71E-03 1.00E-02 1.44E-03 1.78E-03 2.79E-03
ene: -7.39E-01 -3.70E-01 -3.32E-01 -3.30E-01 -3.07E-01 -3.04E-01 -2.69E-01
-2.22E-01
ene: -1.55E-01 6.77E-02 9.08E-02 1.67E-01 2.11E-01 2.16E-01 2.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5334
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.3942E-01 -3.7019E-01 -3.3225E-01 -3.2957E-01 -3.0725E-01 -3.0401E-01
-2.6859E-01 -2.2226E-01 -1.5518E-01 6.7672E-02 9.0823E-02 1.6739E-01
2.1090E-01 2.1566E-01 2.8369E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 7.69E-03 7.46E-03 3.49E-03 2.61E-03 2.53E-03 2.25E-04 6.39E-03
8.70E-03
res: 3.56E-03 1.35E-02 2.11E-03 9.85E-03 1.86E-03 7.15E-04 6.51E-03
ene: -7.39E-01 -3.68E-01 -3.31E-01 -3.29E-01 -3.08E-01 -3.04E-01 -2.61E-01
-2.38E-01
ene: -1.55E-01 7.05E-02 9.54E-02 1.84E-01 2.11E-01 2.18E-01 2.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5340
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.3939E-01 -3.6829E-01 -3.3140E-01 -3.2871E-01 -3.0830E-01 -3.0352E-01
-2.6139E-01 -2.3754E-01 -1.5544E-01 7.0485E-02 9.5425E-02 1.8414E-01
2.1137E-01 2.1782E-01 2.8614E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 6.66E-03 8.03E-03 1.18E-03 3.16E-03 2.45E-03 1.03E-04 3.47E-03
7.90E-03
res: 4.42E-03 1.31E-02 2.79E-03 9.33E-03 1.44E-03 9.09E-04 1.71E-03
ene: -7.42E-01 -3.76E-01 -3.39E-01 -3.29E-01 -3.06E-01 -3.03E-01 -2.60E-01
-1.98E-01
ene: -1.64E-01 6.09E-02 6.28E-02 1.62E-01 1.98E-01 2.11E-01 2.80E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5346
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4240E-01 -3.7585E-01 -3.3883E-01 -3.2900E-01 -3.0578E-01 -3.0282E-01
-2.5957E-01 -1.9771E-01 -1.6383E-01 6.0937E-02 6.2804E-02 1.6171E-01
1.9831E-01 2.1066E-01 2.7976E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 6.76E-03 7.99E-03 3.95E-03 2.58E-03 2.76E-03 4.50E-04 5.87E-03
8.26E-03
res: 3.56E-03 1.35E-02 6.60E-04 1.07E-02 1.71E-03 2.94E-03 4.12E-03
ene: -7.37E-01 -3.62E-01 -3.29E-01 -3.25E-01 -3.09E-01 -3.05E-01 -2.75E-01
-2.49E-01
ene: -1.48E-01 7.52E-02 1.24E-01 1.70E-01 2.05E-01 2.41E-01 2.76E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5352
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.3701E-01 -3.6210E-01 -3.2940E-01 -3.2492E-01 -3.0901E-01 -3.0509E-01
-2.7486E-01 -2.4943E-01 -1.4798E-01 7.5233E-02 1.2449E-01 1.7020E-01
2.0489E-01 2.4081E-01 2.7596E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 6.46E-03 7.49E-03 3.87E-03 3.33E-03 4.73E-03 4.75E-03 5.12E-04
8.10E-03
res: 4.07E-03 1.33E-02 1.12E-02 2.69E-04 7.66E-04 5.88E-03 3.15E-03
ene: -7.36E-01 -3.55E-01 -3.29E-01 -3.20E-01 -3.10E-01 -3.02E-01 -2.79E-01
-2.71E-01
ene: -1.44E-01 8.19E-02 1.46E-01 1.83E-01 1.97E-01 2.33E-01 2.84E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5358
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.3576E-01 -3.5514E-01 -3.2911E-01 -3.2035E-01 -3.1025E-01 -3.0159E-01
-2.7878E-01 -2.7074E-01 -1.4421E-01 8.1947E-02 1.4647E-01 1.8258E-01
1.9662E-01 2.3263E-01 2.8413E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 8.64E-03 3.88E-03 1.10E-03 3.62E-03 6.98E-05 2.76E-03 6.43E-03
8.23E-03
res: 4.66E-03 1.32E-02 5.57E-03 1.21E-03 2.64E-03 4.51E-03 1.27E-03
ene: -7.54E-01 -3.80E-01 -3.56E-01 -3.22E-01 -3.05E-01 -3.02E-01 -2.06E-01
-1.98E-01
ene: -1.60E-01 4.09E-03 5.46E-02 1.17E-01 1.98E-01 2.15E-01 2.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5364
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.5433E-01 -3.7972E-01 -3.5638E-01 -3.2165E-01 -3.0471E-01 -3.0231E-01
-2.0640E-01 -1.9777E-01 -1.6026E-01 4.0861E-03 5.4557E-02 1.1733E-01
1.9790E-01 2.1464E-01 2.3471E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 9.36E-03 5.33E-03 2.63E-03 2.74E-03 2.71E-03 1.36E-04 5.91E-03
9.20E-03
res: 4.42E-03 1.26E-02 3.42E-03 8.30E-03 1.79E-03 2.23E-04 2.50E-02
ene: -7.41E-01 -3.74E-01 -3.40E-01 -3.27E-01 -3.07E-01 -3.02E-01 -2.42E-01
-2.14E-01
ene: -1.68E-01 6.21E-02 6.46E-02 1.72E-01 2.01E-01 2.19E-01 2.78E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5370
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.4139E-01 -3.7408E-01 -3.4039E-01 -3.2718E-01 -3.0709E-01 -3.0234E-01
-2.4158E-01 -2.1402E-01 -1.6808E-01 6.2128E-02 6.4624E-02 1.7184E-01
2.0067E-01 2.1853E-01 2.7821E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.03E-02 1.38E-03 1.03E-03 3.80E-03 4.68E-05 1.92E-03 8.48E-03
4.80E-03
res: 2.68E-03 1.17E-02 7.22E-03 8.59E-04 2.75E-03 6.95E-04 2.66E-03
ene: -7.65E-01 -3.76E-01 -3.70E-01 -3.10E-01 -3.04E-01 -3.04E-01 -2.31E-01
-1.48E-01
ene: -1.22E-01 -4.79E-02 4.39E-02 7.72E-02 1.85E-01 1.86E-01 2.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5376
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.6548E-01 -3.7631E-01 -3.6959E-01 -3.1023E-01 -3.0366E-01 -3.0355E-01
-2.3085E-01 -1.4800E-01 -1.2206E-01 -4.7855E-02 4.3939E-02 7.7152E-02
1.8455E-01 1.8577E-01 2.8306E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3680E+00 at reduced coord. 0.7250 0.4500 0.0547
, Minimum= 1.6561E-06 at reduced coord. 0.6500 0.3250 0.5469
ETOT 3 -77.872720341714 -2.924E-01 2.505E-02 5.123E+02 2.308E-03
6.133E-04
scprqt: <Vxc>= -1.6361554E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.614 0.341
0.453E-01
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.36E-03 1.73E-04 1.26E-04 6.93E-05 1.32E-04 3.22E-06 1.86E-03
1.14E-03
res: 2.04E-04 2.07E-03 1.28E-03 3.41E-04 2.29E-04 1.00E-03 4.55E-04
ene: -8.53E-01 -4.35E-01 -4.33E-01 -3.60E-01 -3.57E-01 -3.54E-01 -3.03E-01
-2.07E-01
ene: -2.00E-01 -1.17E-01 -9.89E-03 3.15E-02 1.42E-01 1.43E-01 2.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5382
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.5321E-01 -4.3509E-01 -4.3316E-01 -3.5972E-01 -3.5702E-01 -3.5438E-01
-3.0289E-01 -2.0678E-01 -1.9987E-01 -1.1728E-01 -9.8911E-03 3.1537E-02
1.4172E-01 1.4295E-01 2.9023E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.10E-03 5.10E-04 1.18E-04 1.87E-04 4.26E-06 1.44E-04 1.54E-03
1.31E-03
res: 2.86E-04 2.08E-03 1.32E-03 5.10E-04 5.29E-04 2.75E-04 1.39E-03
ene: -8.46E-01 -4.37E-01 -4.23E-01 -3.72E-01 -3.58E-01 -3.54E-01 -2.77E-01
-2.57E-01
ene: -2.25E-01 -6.71E-02 3.23E-03 6.31E-02 1.57E-01 1.73E-01 2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5388
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.4566E-01 -4.3724E-01 -4.2267E-01 -3.7221E-01 -3.5766E-01 -3.5356E-01
-2.7722E-01 -2.5659E-01 -2.2535E-01 -6.7127E-02 3.2269E-03 6.3097E-02
1.5682E-01 1.7271E-01 2.1296E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.17E-03 3.61E-04 1.63E-04 1.83E-04 4.47E-06 1.42E-04 1.60E-03
1.08E-03
res: 6.47E-04 1.98E-03 1.32E-03 4.87E-04 6.54E-04 3.16E-04 1.07E-03
ene: -8.47E-01 -4.37E-01 -4.25E-01 -3.70E-01 -3.58E-01 -3.54E-01 -2.82E-01
-2.46E-01
ene: -2.21E-01 -7.67E-02 9.85E-05 5.55E-02 1.53E-01 1.66E-01 2.27E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5394
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.4737E-01 -4.3698E-01 -4.2517E-01 -3.6993E-01 -3.5762E-01 -3.5369E-01
-2.8244E-01 -2.4583E-01 -2.2125E-01 -7.6721E-02 9.8542E-05 5.5485E-02
1.5310E-01 1.6581E-01 2.2713E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.59E-03 1.10E-03 1.20E-04 1.41E-04 5.69E-06 1.70E-04 1.12E-03
2.09E-04
res: 1.01E-03 1.91E-03 1.06E-03 4.01E-04 1.75E-03 1.06E-04 6.70E-04
ene: -8.36E-01 -4.34E-01 -4.06E-01 -3.82E-01 -3.58E-01 -3.54E-01 -3.07E-01
-2.59E-01
ene: -2.50E-01 -5.79E-03 2.56E-02 1.18E-01 1.48E-01 1.79E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5400
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3582E-01 -4.3415E-01 -4.0603E-01 -3.8162E-01 -3.5846E-01 -3.5448E-01
-3.0697E-01 -2.5860E-01 -2.4962E-01 -5.7925E-03 2.5557E-02 1.1777E-01
1.4806E-01 1.7926E-01 2.2900E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.69E-03 9.01E-04 1.60E-04 1.50E-04 7.06E-06 1.62E-04 1.17E-03
4.65E-04
res: 1.15E-03 1.93E-03 1.17E-03 4.64E-04 1.61E-03 8.95E-05 7.73E-04
ene: -8.38E-01 -4.35E-01 -4.09E-01 -3.80E-01 -3.59E-01 -3.54E-01 -2.97E-01
-2.56E-01
ene: -2.54E-01 -1.73E-02 2.08E-02 1.07E-01 1.62E-01 1.77E-01 2.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5406
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3763E-01 -4.3509E-01 -4.0933E-01 -3.7996E-01 -3.5862E-01 -3.5386E-01
-2.9652E-01 -2.5592E-01 -2.5443E-01 -1.7250E-02 2.0807E-02 1.0697E-01
1.6155E-01 1.7736E-01 2.1683E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.74E-03 6.50E-04 2.49E-04 1.62E-04 8.80E-06 1.59E-04 9.30E-04
1.09E-03
res: 1.24E-03 1.84E-03 1.21E-03 5.92E-04 1.38E-04 1.54E-03 5.52E-04
ene: -8.39E-01 -4.35E-01 -4.11E-01 -3.79E-01 -3.59E-01 -3.54E-01 -2.88E-01
-2.59E-01
ene: -2.57E-01 -2.18E-02 1.85E-02 1.01E-01 1.75E-01 1.76E-01 2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5412
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3864E-01 -4.3518E-01 -4.1101E-01 -3.7875E-01 -3.5902E-01 -3.5361E-01
-2.8771E-01 -2.5917E-01 -2.5709E-01 -2.1829E-02 1.8499E-02 1.0122E-01
1.7462E-01 1.7630E-01 2.1016E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.32E-03 1.44E-03 1.24E-04 2.12E-04 6.30E-06 2.13E-04 7.89E-04
1.58E-04
res: 8.50E-04 2.73E-04 1.53E-03 1.81E-03 7.59E-04 6.79E-05 9.38E-04
ene: -8.31E-01 -4.29E-01 -3.96E-01 -3.85E-01 -3.59E-01 -3.59E-01 -3.27E-01
-2.75E-01
ene: -2.38E-01 4.11E-02 4.17E-02 9.61E-02 1.68E-01 1.95E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5418
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3128E-01 -4.2862E-01 -3.9630E-01 -3.8482E-01 -3.5898E-01 -3.5882E-01
-3.2749E-01 -2.7513E-01 -2.3757E-01 4.1132E-02 4.1729E-02 9.6147E-02
1.6846E-01 1.9484E-01 2.1454E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.27E-03 1.34E-03 1.68E-04 1.99E-04 1.03E-05 2.31E-04 8.20E-04
3.32E-04
res: 8.23E-04 3.56E-04 1.65E-03 1.76E-03 6.65E-04 5.93E-04 6.12E-04
ene: -8.31E-01 -4.28E-01 -3.96E-01 -3.84E-01 -3.59E-01 -3.59E-01 -3.27E-01
-2.79E-01
ene: -2.38E-01 4.14E-02 4.22E-02 1.03E-01 1.72E-01 1.84E-01 2.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5424
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3131E-01 -4.2788E-01 -3.9593E-01 -3.8449E-01 -3.5924E-01 -3.5857E-01
-3.2659E-01 -2.7940E-01 -2.3759E-01 4.1356E-02 4.2220E-02 1.0300E-01
1.7166E-01 1.8414E-01 2.3074E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.22E-03 1.06E-03 2.97E-04 1.70E-04 2.06E-05 2.71E-04 8.74E-04
8.35E-04
res: 7.60E-04 5.29E-04 1.75E-03 1.63E-03 4.36E-04 9.32E-04 3.81E-04
ene: -8.31E-01 -4.26E-01 -3.95E-01 -3.84E-01 -3.60E-01 -3.58E-01 -3.24E-01
-2.90E-01
ene: -2.38E-01 4.16E-02 4.32E-02 1.21E-01 1.73E-01 1.81E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5430
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3139E-01 -4.2625E-01 -3.9502E-01 -3.8370E-01 -3.6026E-01 -3.5753E-01
-3.2354E-01 -2.9004E-01 -2.3764E-01 4.1550E-02 4.3234E-02 1.2067E-01
1.7348E-01 1.8071E-01 2.4969E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.27E-03 9.75E-04 4.22E-04 1.39E-04 3.03E-05 3.04E-04 9.39E-04
1.31E-03
res: 6.91E-04 6.32E-04 1.78E-03 1.59E-03 9.59E-04 1.74E-04 1.00E-03
ene: -8.31E-01 -4.25E-01 -3.94E-01 -3.83E-01 -3.61E-01 -3.57E-01 -3.18E-01
-3.02E-01
ene: -2.38E-01 4.15E-02 4.40E-02 1.38E-01 1.69E-01 1.91E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5436
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3145E-01 -4.2496E-01 -3.9423E-01 -3.8301E-01 -3.6111E-01 -3.5653E-01
-3.1822E-01 -3.0152E-01 -2.3768E-01 4.1478E-02 4.4002E-02 1.3798E-01
1.6922E-01 1.9138E-01 2.4796E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.42E-03 1.14E-03 1.61E-04 1.61E-04 9.05E-06 1.92E-04 9.81E-04
3.73E-04
res: 9.09E-04 1.78E-03 9.09E-04 9.13E-04 1.47E-03 2.67E-04 4.59E-04
ene: -8.34E-01 -4.31E-01 -4.01E-01 -3.83E-01 -3.59E-01 -3.56E-01 -3.16E-01
-2.71E-01
ene: -2.44E-01 1.44E-02 3.30E-02 1.24E-01 1.50E-01 1.81E-01 2.46E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5442
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3359E-01 -4.3137E-01 -4.0120E-01 -3.8298E-01 -3.5902E-01 -3.5570E-01
-3.1626E-01 -2.7067E-01 -2.4360E-01 1.4364E-02 3.3003E-02 1.2422E-01
1.4977E-01 1.8094E-01 2.4554E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.09E-03 9.88E-04 1.44E-04 4.11E-04 5.35E-05 5.83E-04 7.88E-04
1.14E-03
res: 5.25E-04 2.02E-04 1.77E-03 1.81E-03 3.56E-04 7.84E-04 8.00E-04
ene: -8.30E-01 -4.20E-01 -3.88E-01 -3.84E-01 -3.62E-01 -3.59E-01 -3.29E-01
-3.11E-01
ene: -2.33E-01 5.47E-02 6.95E-02 1.22E-01 1.78E-01 2.01E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5448
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2965E-01 -4.1962E-01 -3.8821E-01 -3.8383E-01 -3.6170E-01 -3.5874E-01
-3.2926E-01 -3.1118E-01 -2.3293E-01 5.4723E-02 6.9457E-02 1.2175E-01
1.7802E-01 2.0139E-01 2.3713E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 9.94E-04 7.58E-04 1.70E-04 2.09E-04 8.96E-05 1.34E-03 5.37E-04
1.02E-03
res: 6.54E-04 4.05E-05 1.74E-03 1.86E-03 1.49E-04 1.08E-03 6.47E-04
ene: -8.29E-01 -4.14E-01 -3.84E-01 -3.83E-01 -3.63E-01 -3.56E-01 -3.38E-01
-3.24E-01
ene: -2.30E-01 6.35E-02 8.49E-02 1.34E-01 1.75E-01 1.96E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5454
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2869E-01 -4.1446E-01 -3.8373E-01 -3.8336E-01 -3.6269E-01 -3.5595E-01
-3.3776E-01 -3.2378E-01 -2.3035E-01 6.3486E-02 8.4876E-02 1.3434E-01
1.7479E-01 1.9628E-01 2.4697E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.96E-03 5.91E-04 1.61E-04 1.81E-04 5.70E-06 1.48E-04 1.17E-03
1.42E-03
res: 5.97E-04 1.97E-03 1.28E-03 5.33E-04 3.32E-04 5.22E-04 1.30E-03
ene: -8.43E-01 -4.37E-01 -4.18E-01 -3.76E-01 -3.58E-01 -3.53E-01 -2.72E-01
-2.68E-01
ene: -2.38E-01 -4.82E-02 9.39E-03 7.84E-02 1.65E-01 1.85E-01 1.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5460
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.4256E-01 -4.3699E-01 -4.1785E-01 -3.7552E-01 -3.5812E-01 -3.5344E-01
-2.7164E-01 -2.6812E-01 -2.3843E-01 -4.8165E-02 9.3905E-03 7.8427E-02
1.6455E-01 1.8506E-01 1.9609E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.48E-03 8.72E-04 3.57E-04 1.39E-04 1.23E-05 1.93E-04 1.02E-03
1.36E-03
res: 9.71E-04 1.80E-03 1.06E-03 6.50E-04 1.74E-03 4.57E-05 8.31E-04
ene: -8.35E-01 -4.31E-01 -4.03E-01 -3.81E-01 -3.60E-01 -3.55E-01 -3.03E-01
-2.82E-01
ene: -2.46E-01 9.07E-03 3.04E-02 1.30E-01 1.59E-01 1.90E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5466
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.3467E-01 -4.3105E-01 -4.0273E-01 -3.8131E-01 -3.6013E-01 -3.5452E-01
-3.0343E-01 -2.8242E-01 -2.4628E-01 9.0684E-03 3.0388E-02 1.2978E-01
1.5937E-01 1.8963E-01 2.3668E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.32E-03 2.22E-04 1.56E-04 1.38E-04 3.60E-06 1.36E-04 1.77E-03
1.05E-03
res: 5.21E-04 1.99E-03 1.30E-03 3.99E-04 2.69E-04 8.82E-04 6.72E-04
ene: -8.51E-01 -4.36E-01 -4.30E-01 -3.64E-01 -3.57E-01 -3.54E-01 -2.95E-01
-2.23E-01
ene: -2.07E-01 -1.01E-01 -6.47E-03 3.96E-02 1.45E-01 1.51E-01 2.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5472
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.5114E-01 -4.3598E-01 -4.3043E-01 -3.6402E-01 -3.5723E-01 -3.5410E-01
-2.9502E-01 -2.2259E-01 -2.0743E-01 -1.0117E-01 -6.4736E-03 3.9622E-02
1.4546E-01 1.5066E-01 2.6248E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3909E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.8100E-08 at reduced coord. 0.5500 0.2250 0.5313
ETOT 4 -77.988647795777 -1.159E-01 2.364E-03 9.811E+01 1.563E-03
9.492E-04
scprqt: <Vxc>= -1.4979936E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.18 -0.102
-0.977E-01 0.152E-01
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.29E-05 6.38E-05 5.67E-05 6.43E-06 6.27E-08 1.09E-06 3.06E-05
5.67E-05
res: 5.70E-05 3.14E-05 3.04E-05 2.15E-05 1.46E-05 2.04E-05 1.26E-05
ene: -8.26E-01 -4.17E-01 -4.15E-01 -3.46E-01 -3.44E-01 -3.41E-01 -2.80E-01
-1.85E-01
ene: -1.77E-01 -9.69E-02 7.01E-03 4.40E-02 1.55E-01 1.57E-01 3.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5478
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2592E-01 -4.1723E-01 -4.1546E-01 -3.4585E-01 -3.4360E-01 -3.4110E-01
-2.7971E-01 -1.8493E-01 -1.7738E-01 -9.6886E-02 7.0093E-03 4.4035E-02
1.5527E-01 1.5671E-01 3.1113E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.26E-05 6.27E-05 5.45E-05 1.94E-05 9.96E-08 1.41E-06 3.51E-05
5.39E-05
res: 5.47E-05 3.79E-05 2.61E-05 2.70E-05 9.20E-06 2.47E-05 2.01E-05
ene: -8.18E-01 -4.18E-01 -4.05E-01 -3.57E-01 -3.44E-01 -3.40E-01 -2.55E-01
-2.37E-01
ene: -2.03E-01 -4.67E-02 2.02E-02 7.59E-02 1.71E-01 1.85E-01 2.34E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5484
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1827E-01 -4.1835E-01 -4.0515E-01 -3.5716E-01 -3.4422E-01 -3.4031E-01
-2.5470E-01 -2.3686E-01 -2.0289E-01 -4.6664E-02 2.0154E-02 7.5867E-02
1.7125E-01 1.8542E-01 2.3379E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.26E-05 6.18E-05 5.67E-05 1.81E-05 1.40E-07 1.28E-06 3.51E-05
5.44E-05
res: 5.56E-05 3.74E-05 2.73E-05 2.64E-05 1.06E-05 2.41E-05 1.82E-05
ene: -8.20E-01 -4.18E-01 -4.08E-01 -3.55E-01 -3.44E-01 -3.40E-01 -2.60E-01
-2.26E-01
ene: -1.99E-01 -5.62E-02 1.70E-02 6.82E-02 1.68E-01 1.78E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5490
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2000E-01 -4.1837E-01 -4.0758E-01 -3.5502E-01 -3.4418E-01 -3.4043E-01
-2.5991E-01 -2.2571E-01 -1.9885E-01 -5.6157E-02 1.7038E-02 6.8219E-02
1.6766E-01 1.7844E-01 2.4796E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.22E-05 5.46E-05 5.13E-05 2.27E-05 1.33E-07 4.11E-06 4.59E-05
5.16E-05
res: 3.12E-05 3.67E-05 1.31E-05 2.52E-05 3.84E-05 2.25E-06 2.82E-05
ene: -8.08E-01 -4.13E-01 -3.89E-01 -3.66E-01 -3.45E-01 -3.41E-01 -2.90E-01
-2.36E-01
ene: -2.27E-01 1.40E-02 4.20E-02 1.31E-01 1.68E-01 1.93E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5496
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0830E-01 -4.1344E-01 -3.8895E-01 -3.6615E-01 -3.4500E-01 -3.4125E-01
-2.8951E-01 -2.3592E-01 -2.2661E-01 1.4008E-02 4.2027E-02 1.3116E-01
1.6813E-01 1.9311E-01 2.4214E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.20E-05 5.69E-05 5.34E-05 2.24E-05 2.56E-07 3.16E-06 4.89E-05
5.27E-05
res: 3.23E-05 3.86E-05 1.67E-05 2.66E-05 2.86E-05 2.88E-06 2.95E-05
ene: -8.10E-01 -4.15E-01 -3.92E-01 -3.65E-01 -3.45E-01 -3.41E-01 -2.78E-01
-2.33E-01
ene: -2.32E-01 2.71E-03 3.74E-02 1.20E-01 1.82E-01 1.91E-01 2.30E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5502
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1013E-01 -4.1494E-01 -3.9204E-01 -3.6454E-01 -3.4515E-01 -3.4061E-01
-2.7844E-01 -2.3349E-01 -2.3158E-01 2.7103E-03 3.7433E-02 1.1987E-01
1.8204E-01 1.9118E-01 2.3023E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 1.16E-05 5.67E-05 5.66E-05 2.22E-05 4.44E-07 2.88E-06 5.06E-05
5.36E-05
res: 3.32E-05 4.01E-05 1.86E-05 2.93E-05 2.48E-05 4.06E-06 2.94E-05
ene: -8.11E-01 -4.15E-01 -3.94E-01 -3.63E-01 -3.46E-01 -3.40E-01 -2.69E-01
-2.37E-01
ene: -2.34E-01 -1.77E-03 3.52E-02 1.14E-01 1.90E-01 1.95E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5508
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1115E-01 -4.1543E-01 -3.9352E-01 -3.6336E-01 -3.4554E-01 -3.4035E-01
-2.6921E-01 -2.3703E-01 -2.3433E-01 -1.7658E-03 3.5195E-02 1.1412E-01
1.9015E-01 1.9531E-01 2.2357E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.21E-05 4.33E-05 4.89E-05 2.35E-05 7.86E-06 1.50E-07 3.16E-05
4.92E-05
res: 3.24E-05 2.27E-05 6.72E-06 3.42E-05 9.75E-06 9.36E-06 1.87E-05
ene: -8.04E-01 -4.06E-01 -3.80E-01 -3.69E-01 -3.46E-01 -3.45E-01 -3.12E-01
-2.52E-01
ene: -2.14E-01 5.74E-02 6.04E-02 1.17E-01 1.83E-01 2.08E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5514
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0369E-01 -4.0620E-01 -3.7962E-01 -3.6927E-01 -3.4586E-01 -3.4534E-01
-3.1173E-01 -2.5213E-01 -2.1412E-01 5.7446E-02 6.0351E-02 1.1683E-01
1.8349E-01 2.0770E-01 2.2783E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.19E-05 4.54E-05 5.06E-05 2.35E-05 3.25E-07 9.07E-06 3.32E-05
5.03E-05
res: 3.21E-05 2.56E-05 7.21E-06 3.28E-05 8.54E-06 1.55E-05 1.44E-05
ene: -8.04E-01 -4.06E-01 -3.79E-01 -3.69E-01 -3.46E-01 -3.45E-01 -3.11E-01
-2.57E-01
ene: -2.14E-01 5.79E-02 6.08E-02 1.23E-01 1.87E-01 1.97E-01 2.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5520
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0373E-01 -4.0578E-01 -3.7904E-01 -3.6894E-01 -3.4576E-01 -3.4533E-01
-3.1065E-01 -2.5669E-01 -2.1417E-01 5.7941E-02 6.0789E-02 1.2349E-01
1.8662E-01 1.9740E-01 2.4379E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.17E-05 4.95E-05 5.50E-05 2.36E-05 7.71E-07 1.16E-05 3.80E-05
5.28E-05
res: 3.11E-05 3.16E-05 7.23E-06 3.00E-05 2.33E-05 6.04E-06 2.35E-05
ene: -8.04E-01 -4.05E-01 -3.78E-01 -3.68E-01 -3.47E-01 -3.44E-01 -3.07E-01
-2.68E-01
ene: -2.14E-01 5.90E-02 6.13E-02 1.41E-01 1.87E-01 1.95E-01 2.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5526
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0380E-01 -4.0487E-01 -3.7770E-01 -3.6815E-01 -3.4673E-01 -3.4396E-01
-3.0707E-01 -2.6807E-01 -2.1428E-01 5.9004E-02 6.1274E-02 1.4077E-01
1.8728E-01 1.9547E-01 2.6318E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.24E-05 5.20E-05 5.89E-05 2.37E-05 1.06E-06 1.36E-05 4.37E-05
5.37E-05
res: 2.98E-05 3.52E-05 7.74E-06 3.08E-05 3.45E-05 3.64E-06 3.79E-05
ene: -8.04E-01 -4.04E-01 -3.77E-01 -3.67E-01 -3.48E-01 -3.43E-01 -3.01E-01
-2.80E-01
ene: -2.14E-01 5.98E-02 6.14E-02 1.57E-01 1.84E-01 2.06E-01 2.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5532
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0386E-01 -4.0420E-01 -3.7661E-01 -3.6746E-01 -3.4757E-01 -3.4269E-01
-3.0114E-01 -2.8025E-01 -2.1436E-01 5.9785E-02 6.1353E-02 1.5730E-01
1.8410E-01 2.0585E-01 2.6283E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.20E-05 5.11E-05 5.18E-05 2.32E-05 3.22E-07 6.34E-06 4.23E-05
5.14E-05
res: 3.08E-05 3.53E-05 9.27E-06 3.18E-05 4.49E-05 3.56E-06 6.09E-05
ene: -8.06E-01 -4.10E-01 -3.84E-01 -3.67E-01 -3.46E-01 -3.42E-01 -2.99E-01
-2.48E-01
ene: -2.20E-01 3.40E-02 4.92E-02 1.42E-01 1.66E-01 1.95E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5538
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0604E-01 -4.1020E-01 -3.8414E-01 -3.6747E-01 -3.4554E-01 -3.4242E-01
-2.9936E-01 -2.4811E-01 -2.2042E-01 3.4022E-02 4.9227E-02 1.4175E-01
1.6589E-01 1.9509E-01 2.5819E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.16E-05 4.98E-05 5.87E-05 2.39E-05 1.35E-06 2.55E-05 3.64E-05
5.35E-05
res: 2.93E-05 2.28E-06 3.29E-05 3.00E-05 5.71E-06 2.14E-05 2.19E-05
ene: -8.02E-01 -3.98E-01 -3.71E-01 -3.68E-01 -3.48E-01 -3.44E-01 -3.13E-01
-2.91E-01
ene: -2.09E-01 7.03E-02 8.91E-02 1.42E-01 1.94E-01 2.16E-01 2.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5544
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0204E-01 -3.9840E-01 -3.7073E-01 -3.6826E-01 -3.4813E-01 -3.4399E-01
-3.1290E-01 -2.9055E-01 -2.0942E-01 7.0285E-02 8.9131E-02 1.4233E-01
1.9359E-01 2.1556E-01 2.5124E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.16E-05 5.05E-05 2.48E-05 5.79E-05 1.45E-06 4.83E-05 3.47E-05
4.24E-05
res: 3.29E-05 5.93E-07 3.09E-05 2.33E-05 2.26E-06 1.40E-05 1.96E-05
ene: -8.01E-01 -3.94E-01 -3.68E-01 -3.67E-01 -3.49E-01 -3.38E-01 -3.21E-01
-3.06E-01
ene: -2.07E-01 7.88E-02 1.05E-01 1.55E-01 1.91E-01 2.12E-01 2.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5550
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0107E-01 -3.9351E-01 -3.6814E-01 -3.6673E-01 -3.4910E-01 -3.3770E-01
-3.2112E-01 -3.0596E-01 -2.0677E-01 7.8783E-02 1.0483E-01 1.5544E-01
1.9104E-01 2.1182E-01 2.6080E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.23E-05 6.02E-05 5.51E-05 2.10E-05 2.02E-07 1.78E-06 5.25E-05
3.44E-05
res: 5.41E-05 3.89E-05 2.34E-05 2.82E-05 6.81E-06 3.40E-05 3.62E-05
ene: -8.15E-01 -4.18E-01 -4.00E-01 -3.60E-01 -3.45E-01 -3.40E-01 -2.53E-01
-2.46E-01
ene: -2.16E-01 -2.79E-02 2.63E-02 9.13E-02 1.79E-01 1.99E-01 2.16E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5556
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1512E-01 -4.1770E-01 -4.0038E-01 -3.6028E-01 -3.4466E-01 -3.4019E-01
-2.5250E-01 -2.4554E-01 -2.1605E-01 -2.7872E-02 2.6255E-02 9.1265E-02
1.7872E-01 1.9887E-01 2.1604E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.09E-05 5.37E-05 5.77E-05 2.30E-05 6.71E-07 6.02E-06 4.81E-05
5.35E-05
res: 3.12E-05 4.06E-05 1.27E-05 2.70E-05 2.95E-05 1.52E-06 3.94E-05
ene: -8.07E-01 -4.11E-01 -3.85E-01 -3.66E-01 -3.47E-01 -3.41E-01 -2.86E-01
-2.61E-01
ene: -2.23E-01 2.89E-02 4.68E-02 1.43E-01 1.80E-01 2.03E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5562
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0713E-01 -4.1081E-01 -3.8517E-01 -3.6582E-01 -3.4661E-01 -3.4113E-01
-2.8562E-01 -2.6061E-01 -2.2324E-01 2.8900E-02 4.6771E-02 1.4279E-01
1.8037E-01 2.0327E-01 2.5018E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.29E-05 6.26E-05 5.74E-05 1.29E-05 8.90E-08 1.10E-06 3.36E-05
5.55E-05
res: 5.67E-05 3.45E-05 2.95E-05 2.36E-05 1.32E-05 2.20E-05 1.49E-05
ene: -8.24E-01 -4.18E-01 -4.13E-01 -3.50E-01 -3.44E-01 -3.41E-01 -2.72E-01
-2.02E-01
ene: -1.85E-01 -8.06E-02 1.05E-02 5.22E-02 1.60E-01 1.63E-01 2.83E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5568
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2383E-01 -4.1785E-01 -4.1276E-01 -3.4962E-01 -3.4380E-01 -3.4083E-01
-2.7224E-01 -2.0152E-01 -1.8497E-01 -8.0564E-02 1.0453E-02 5.2216E-02
1.6030E-01 1.6311E-01 2.8332E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3944E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.0666E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 5 -77.992791293371 -4.143E-03 6.384E-05 3.362E+01 1.423E-03
4.737E-04
scprqt: <Vxc>= -1.5102269E-01 hartree
dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 3.74076E+00 3.17659E+00 2.76919E+00 2.76919E+00 1.96480E+00
6-10 : 1.82311E+00 1.76534E+00 1.76534E+00 1.41612E+00 1.40136E+00
11-15: 1.39268E+00 1.39268E+00 1.22962E+00 1.22962E+00 1.20372E+00
dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.587E-01 1.11
-0.963E-01 -0.900E-01 0.167E-01
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 3.64E-08 2.76E-07 2.59E-07 4.83E-08 7.99E-10 3.46E-08 7.14E-08
2.52E-07
res: 2.62E-07 5.82E-08 1.22E-07 2.01E-07 2.09E-07 1.11E-07 5.58E-08
ene: -8.26E-01 -4.18E-01 -4.17E-01 -3.47E-01 -3.45E-01 -3.43E-01 -2.80E-01
-1.86E-01
ene: -1.78E-01 -9.77E-02 6.17E-03 4.25E-02 1.54E-01 1.55E-01 3.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5574
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2639E-01 -4.1838E-01 -4.1662E-01 -3.4740E-01 -3.4519E-01 -3.4268E-01
-2.8022E-01 -1.8581E-01 -1.7822E-01 -9.7675E-02 6.1656E-03 4.2522E-02
1.5392E-01 1.5545E-01 3.1029E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 3.52E-08 2.78E-07 2.48E-07 1.68E-07 1.48E-09 3.17E-08 1.81E-07
2.42E-07
res: 2.52E-07 7.37E-08 9.00E-08 2.14E-07 7.22E-08 2.11E-07 4.63E-08
ene: -8.19E-01 -4.19E-01 -4.06E-01 -3.59E-01 -3.46E-01 -3.42E-01 -2.55E-01
-2.38E-01
ene: -2.04E-01 -4.74E-02 1.93E-02 7.44E-02 1.70E-01 1.84E-01 2.33E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5580
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1873E-01 -4.1945E-01 -4.0633E-01 -3.5859E-01 -3.4581E-01 -3.4189E-01
-2.5531E-01 -2.3785E-01 -2.0373E-01 -4.7432E-02 1.9338E-02 7.4358E-02
1.6997E-01 1.8410E-01 2.3297E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 3.56E-08 2.75E-07 2.55E-07 1.54E-07 2.13E-09 3.24E-08 1.69E-07
2.45E-07
res: 2.51E-07 7.27E-08 9.79E-08 2.12E-07 7.99E-08 2.12E-07 6.22E-08
ene: -8.20E-01 -4.19E-01 -4.09E-01 -3.56E-01 -3.46E-01 -3.42E-01 -2.61E-01
-2.27E-01
ene: -2.00E-01 -5.69E-02 1.62E-02 6.67E-02 1.66E-01 1.77E-01 2.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5586
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2047E-01 -4.1948E-01 -4.0875E-01 -3.5647E-01 -3.4577E-01 -3.4201E-01
-2.6051E-01 -2.2667E-01 -1.9969E-01 -5.6924E-02 1.6217E-02 6.6708E-02
1.6639E-01 1.7711E-01 2.4713E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 3.31E-08 2.69E-07 2.30E-07 2.12E-07 1.97E-09 3.44E-08 2.33E-07
2.35E-07
res: 2.18E-07 7.17E-08 3.23E-08 2.17E-07 1.95E-07 2.72E-08 2.85E-07
ene: -8.09E-01 -4.14E-01 -3.90E-01 -3.68E-01 -3.47E-01 -3.43E-01 -2.91E-01
-2.37E-01
ene: -2.27E-01 1.32E-02 4.12E-02 1.30E-01 1.67E-01 1.92E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5592
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0875E-01 -4.1444E-01 -3.9016E-01 -3.6753E-01 -3.4659E-01 -3.4281E-01
-2.9065E-01 -2.3674E-01 -2.2723E-01 1.3221E-02 4.1230E-02 1.2973E-01
1.6725E-01 1.9194E-01 2.4088E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 3.31E-08 2.72E-07 2.39E-07 2.06E-07 4.32E-09 3.30E-08 2.36E-07
2.39E-07
res: 2.14E-07 7.55E-08 4.58E-08 2.15E-07 1.13E-07 3.55E-08 2.22E-07
ene: -8.11E-01 -4.16E-01 -3.93E-01 -3.66E-01 -3.47E-01 -3.42E-01 -2.80E-01
-2.34E-01
ene: -2.32E-01 1.93E-03 3.66E-02 1.18E-01 1.81E-01 1.90E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5598
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1059E-01 -4.1597E-01 -3.9324E-01 -3.6593E-01 -3.4673E-01 -3.4218E-01
-2.7954E-01 -2.3433E-01 -2.3221E-01 1.9325E-03 3.6635E-02 1.1837E-01
1.8120E-01 1.8994E-01 2.2898E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 3.27E-08 2.71E-07 2.49E-07 2.02E-07 6.57E-09 3.30E-08 2.43E-07
2.36E-07
res: 2.11E-07 7.95E-08 5.42E-08 2.20E-07 3.97E-08 9.42E-08 2.24E-07
ene: -8.12E-01 -4.16E-01 -3.95E-01 -3.65E-01 -3.47E-01 -3.42E-01 -2.70E-01
-2.38E-01
ene: -2.35E-01 -2.54E-03 3.44E-02 1.13E-01 1.89E-01 1.94E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5604
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1161E-01 -4.1648E-01 -3.9470E-01 -3.6475E-01 -3.4712E-01 -3.4192E-01
-2.7028E-01 -2.3788E-01 -2.3496E-01 -2.5371E-03 3.4395E-02 1.1261E-01
1.8888E-01 1.9448E-01 2.2230E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 3.13E-08 2.52E-07 2.16E-07 2.23E-07 4.33E-08 2.03E-09 2.01E-07
2.19E-07
res: 2.22E-07 1.00E-08 4.56E-08 8.94E-08 1.80E-08 1.52E-08 6.49E-08
ene: -8.04E-01 -4.07E-01 -3.81E-01 -3.71E-01 -3.47E-01 -3.47E-01 -3.13E-01
-2.53E-01
ene: -2.15E-01 5.66E-02 5.95E-02 1.16E-01 1.83E-01 2.06E-01 2.26E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5610
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0415E-01 -4.0709E-01 -3.8085E-01 -3.7064E-01 -3.4738E-01 -3.4693E-01
-3.1303E-01 -2.5293E-01 -2.1473E-01 5.6640E-02 5.9509E-02 1.1609E-01
1.8258E-01 2.0633E-01 2.2631E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 3.09E-08 2.59E-07 2.24E-07 2.23E-07 5.29E-09 5.02E-08 2.07E-07
2.22E-07
res: 2.23E-07 1.04E-08 5.55E-08 9.50E-08 1.76E-08 5.68E-08 8.75E-08
ene: -8.04E-01 -4.07E-01 -3.80E-01 -3.70E-01 -3.47E-01 -3.47E-01 -3.12E-01
-2.57E-01
ene: -2.15E-01 5.71E-02 6.00E-02 1.23E-01 1.86E-01 1.96E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5616
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0418E-01 -4.0669E-01 -3.8026E-01 -3.7031E-01 -3.4734E-01 -3.4684E-01
-3.1193E-01 -2.5750E-01 -2.1478E-01 5.7136E-02 5.9965E-02 1.2273E-01
1.8570E-01 1.9598E-01 2.4235E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 2.93E-08 2.72E-07 2.38E-07 2.23E-07 1.13E-08 6.29E-08 2.22E-07
2.31E-07
res: 2.27E-07 1.20E-08 7.36E-08 1.14E-07 1.44E-07 2.46E-08 3.94E-06
ene: -8.04E-01 -4.06E-01 -3.79E-01 -3.70E-01 -3.48E-01 -3.45E-01 -3.08E-01
-2.69E-01
ene: -2.15E-01 5.82E-02 6.05E-02 1.40E-01 1.86E-01 1.95E-01 2.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5622
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0425E-01 -4.0584E-01 -3.7890E-01 -3.6952E-01 -3.4831E-01 -3.4547E-01
-3.0830E-01 -2.6892E-01 -2.1489E-01 5.8200E-02 6.0476E-02 1.3996E-01
1.8586E-01 1.9452E-01 2.6195E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 2.78E-08 2.79E-07 2.46E-07 2.24E-07 1.50E-08 7.53E-08 2.33E-07
2.33E-07
res: 2.29E-07 1.57E-08 7.80E-08 1.49E-07 2.29E-07 3.68E-08 1.46E-06
ene: -8.04E-01 -4.05E-01 -3.78E-01 -3.69E-01 -3.49E-01 -3.44E-01 -3.02E-01
-2.81E-01
ene: -2.15E-01 5.90E-02 6.06E-02 1.56E-01 1.83E-01 2.05E-01 2.62E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5628
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0431E-01 -4.0521E-01 -3.7779E-01 -3.6883E-01 -3.4914E-01 -3.4419E-01
-3.0232E-01 -2.8113E-01 -2.1498E-01 5.8985E-02 6.0566E-02 1.5639E-01
1.8276E-01 2.0485E-01 2.6181E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 3.23E-08 2.65E-07 2.30E-07 2.19E-07 5.09E-09 4.27E-08 2.30E-07
2.30E-07
res: 2.21E-07 7.31E-08 1.95E-08 2.09E-07 3.19E-07 2.32E-08 6.34E-06
ene: -8.06E-01 -4.11E-01 -3.85E-01 -3.69E-01 -3.47E-01 -3.44E-01 -3.01E-01
-2.49E-01
ene: -2.21E-01 3.32E-02 4.84E-02 1.41E-01 1.65E-01 1.94E-01 2.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5634
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0649E-01 -4.1117E-01 -3.8535E-01 -3.6884E-01 -3.4712E-01 -3.4397E-01
-3.0055E-01 -2.4893E-01 -2.2103E-01 3.3229E-02 4.8427E-02 1.4067E-01
1.6469E-01 1.9402E-01 2.5687E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 2.68E-08 2.89E-07 2.38E-07 2.27E-07 1.94E-08 1.26E-07 2.25E-07
2.41E-07
res: 2.34E-07 5.11E-09 7.87E-08 8.56E-08 2.79E-08 1.40E-07 6.26E-07
ene: -8.02E-01 -3.99E-01 -3.72E-01 -3.70E-01 -3.50E-01 -3.45E-01 -3.14E-01
-2.91E-01
ene: -2.10E-01 6.95E-02 8.83E-02 1.42E-01 1.93E-01 2.14E-01 2.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5640
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0249E-01 -3.9939E-01 -3.7193E-01 -3.6963E-01 -3.4971E-01 -3.4538E-01
-3.1415E-01 -2.9147E-01 -2.1004E-01 6.9470E-02 8.8332E-02 1.4157E-01
1.9272E-01 2.1427E-01 2.4999E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 2.53E-08 3.03E-07 2.28E-07 2.00E-07 3.02E-08 2.15E-07 2.47E-07
2.51E-07
res: 2.37E-07 1.16E-09 1.30E-07 1.86E-07 2.76E-08 6.64E-08 2.08E-06
ene: -8.02E-01 -3.95E-01 -3.70E-01 -3.68E-01 -3.51E-01 -3.39E-01 -3.22E-01
-3.07E-01
ene: -2.07E-01 7.80E-02 1.04E-01 1.55E-01 1.90E-01 2.11E-01 2.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5646
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0152E-01 -3.9453E-01 -3.6951E-01 -3.6801E-01 -3.5067E-01 -3.3890E-01
-3.2224E-01 -3.0709E-01 -2.0739E-01 7.7961E-02 1.0403E-01 1.5471E-01
1.9022E-01 2.1094E-01 2.5979E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 3.43E-08 2.75E-07 2.48E-07 1.87E-07 3.32E-09 3.12E-08 2.42E-07
1.97E-07
res: 2.46E-07 7.56E-08 7.44E-08 2.17E-07 5.79E-08 2.06E-07 8.64E-08
ene: -8.16E-01 -4.19E-01 -4.02E-01 -3.62E-01 -3.46E-01 -3.42E-01 -2.54E-01
-2.46E-01
ene: -2.17E-01 -2.86E-02 2.54E-02 8.98E-02 1.77E-01 1.98E-01 2.15E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5652
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1559E-01 -4.1877E-01 -4.0156E-01 -3.6169E-01 -3.4625E-01 -3.4177E-01
-2.5353E-01 -2.4616E-01 -2.1689E-01 -2.8641E-02 2.5449E-02 8.9756E-02
1.7744E-01 1.9759E-01 2.1519E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 3.08E-08 2.72E-07 2.49E-07 2.14E-07 9.63E-09 4.32E-08 2.41E-07
2.32E-07
res: 2.23E-07 8.24E-08 3.14E-08 2.23E-07 1.04E-07 2.94E-08 3.93E-07
ene: -8.08E-01 -4.12E-01 -3.86E-01 -3.67E-01 -3.48E-01 -3.43E-01 -2.87E-01
-2.61E-01
ene: -2.24E-01 2.81E-02 4.60E-02 1.41E-01 1.80E-01 2.02E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5658
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0758E-01 -4.1184E-01 -3.8635E-01 -3.6720E-01 -3.4819E-01 -3.4268E-01
-2.8674E-01 -2.6147E-01 -2.2387E-01 2.8125E-02 4.5972E-02 1.4130E-01
1.7955E-01 2.0206E-01 2.4893E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 3.69E-08 2.74E-07 2.60E-07 1.03E-07 1.36E-09 3.38E-08 1.23E-07
2.46E-07
res: 2.59E-07 6.78E-08 1.14E-07 2.05E-07 1.03E-07 2.11E-07 1.04E-07
ene: -8.24E-01 -4.19E-01 -4.14E-01 -3.51E-01 -3.45E-01 -3.42E-01 -2.73E-01
-2.02E-01
ene: -1.86E-01 -8.13E-02 9.62E-03 5.07E-02 1.59E-01 1.62E-01 2.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5664
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.2430E-01 -4.1899E-01 -4.1393E-01 -3.5112E-01 -3.4539E-01 -3.4241E-01
-2.7279E-01 -2.0244E-01 -1.8581E-01 -8.1339E-02 9.6180E-03 5.0704E-02
1.5903E-01 1.6176E-01 2.8248E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3947E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 3.0385E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 6 -77.992915491841 -1.242E-04 6.341E-06 3.032E+01 6.129E-05
5.350E-04
scprqt: <Vxc>= -1.5103407E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 16.3 -15.3 0.149
-0.834E-01 -0.565E-01
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 1.09E-05 8.14E-05 7.51E-05 1.28E-05 1.14E-07 6.51E-06 2.55E-05
7.41E-05
res: 7.55E-05 1.96E-05 4.81E-05 6.54E-05 6.24E-05 4.05E-05 1.00E-05
ene: -8.11E-01 -4.15E-01 -4.13E-01 -3.51E-01 -3.49E-01 -3.47E-01 -2.66E-01
-1.77E-01
ene: -1.69E-01 -8.89E-02 1.24E-02 3.69E-02 1.52E-01 1.55E-01 3.19E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5670
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1084E-01 -4.1481E-01 -4.1320E-01 -3.5083E-01 -3.4915E-01 -3.4676E-01
-2.6615E-01 -1.7680E-01 -1.6858E-01 -8.8933E-02 1.2426E-02 3.6890E-02
1.5173E-01 1.5510E-01 3.1882E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 1.06E-05 8.28E-05 7.16E-05 4.58E-05 1.76E-07 6.41E-06 5.36E-05
7.17E-05
res: 7.21E-05 2.71E-05 3.74E-05 7.24E-05 2.75E-05 6.49E-05 1.84E-05
ene: -8.03E-01 -4.15E-01 -4.03E-01 -3.60E-01 -3.50E-01 -3.46E-01 -2.43E-01
-2.31E-01
ene: -1.94E-01 -3.85E-02 2.62E-02 6.89E-02 1.69E-01 1.82E-01 2.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5676
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0308E-01 -4.1497E-01 -4.0319E-01 -3.6024E-01 -3.4974E-01 -3.4588E-01
-2.4259E-01 -2.3098E-01 -1.9399E-01 -3.8504E-02 2.6229E-02 6.8894E-02
1.6913E-01 1.8236E-01 2.4190E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 1.07E-05 8.15E-05 7.38E-05 4.19E-05 2.85E-07 6.40E-06 5.06E-05
7.19E-05
res: 7.28E-05 2.67E-05 4.02E-05 7.16E-05 3.19E-05 6.47E-05 1.66E-05
ene: -8.05E-01 -4.15E-01 -4.06E-01 -3.58E-01 -3.50E-01 -3.46E-01 -2.48E-01
-2.19E-01
ene: -1.90E-01 -4.79E-02 2.30E-02 6.12E-02 1.66E-01 1.75E-01 2.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5682
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0483E-01 -4.1524E-01 -4.0551E-01 -3.5837E-01 -3.4970E-01 -3.4603E-01
-2.4765E-01 -2.1939E-01 -1.9003E-01 -4.7930E-02 2.2974E-02 6.1213E-02
1.6564E-01 1.7529E-01 2.5597E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.01E-05 8.06E-05 6.62E-05 5.79E-05 2.22E-07 8.41E-06 6.90E-05
6.65E-05
res: 6.07E-05 2.65E-05 1.49E-05 7.43E-05 5.94E-05 1.01E-05 6.84E-05
ene: -7.93E-01 -4.08E-01 -3.88E-01 -3.68E-01 -3.50E-01 -3.46E-01 -2.86E-01
-2.27E-01
ene: -2.15E-01 2.17E-02 4.86E-02 1.25E-01 1.75E-01 1.92E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5688
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9296E-01 -4.0835E-01 -3.8766E-01 -3.6842E-01 -3.5047E-01 -3.4626E-01
-2.8642E-01 -2.2653E-01 -2.1452E-01 2.1690E-02 4.8635E-02 1.2534E-01
1.7495E-01 1.9226E-01 2.4041E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 1.01E-05 8.14E-05 6.87E-05 5.62E-05 5.19E-07 7.83E-06 7.04E-05
6.81E-05
res: 6.05E-05 2.83E-05 2.06E-05 7.32E-05 3.94E-05 1.38E-05 7.13E-05
ene: -7.95E-01 -4.10E-01 -3.90E-01 -3.67E-01 -3.51E-01 -3.46E-01 -2.75E-01
-2.24E-01
ene: -2.20E-01 1.05E-02 4.40E-02 1.13E-01 1.89E-01 1.89E-01 2.29E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5694
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9482E-01 -4.1041E-01 -3.9047E-01 -3.6691E-01 -3.5061E-01 -3.4582E-01
-2.7453E-01 -2.2441E-01 -2.1958E-01 1.0526E-02 4.3979E-02 1.1318E-01
1.8917E-01 1.8938E-01 2.2884E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 9.94E-06 8.08E-05 7.18E-05 5.51E-05 9.58E-07 7.80E-06 7.11E-05
6.90E-05
res: 6.06E-05 2.99E-05 2.40E-05 7.56E-05 1.61E-05 3.15E-05 7.23E-05
ene: -7.96E-01 -4.11E-01 -3.92E-01 -3.66E-01 -3.51E-01 -3.46E-01 -2.65E-01
-2.28E-01
ene: -2.22E-01 6.14E-03 4.17E-02 1.07E-01 1.88E-01 2.02E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5700
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9586E-01 -4.1132E-01 -3.9172E-01 -3.6580E-01 -3.5097E-01 -3.4564E-01
-2.6477E-01 -2.2825E-01 -2.2239E-01 6.1355E-03 4.1685E-02 1.0725E-01
1.8790E-01 2.0245E-01 2.2234E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 9.81E-06 7.67E-05 6.19E-05 6.07E-05 1.06E-05 2.34E-07 5.86E-05
6.21E-05
res: 6.30E-05 3.49E-06 1.82E-05 3.43E-05 6.84E-06 1.20E-05 3.03E-05
ene: -7.88E-01 -3.99E-01 -3.79E-01 -3.71E-01 -3.51E-01 -3.50E-01 -3.12E-01
-2.42E-01
ene: -2.02E-01 6.40E-02 6.73E-02 1.25E-01 1.87E-01 2.03E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5706
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8829E-01 -3.9946E-01 -3.7889E-01 -3.7135E-01 -3.5080E-01 -3.4972E-01
-3.1158E-01 -2.4225E-01 -2.0174E-01 6.4028E-02 6.7308E-02 1.2525E-01
1.8727E-01 2.0273E-01 2.2108E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 9.63E-06 7.89E-05 6.39E-05 6.07E-05 7.90E-07 1.29E-05 6.05E-05
6.35E-05
res: 6.32E-05 3.99E-06 2.15E-05 3.40E-05 6.43E-06 2.65E-05 2.49E-05
ene: -7.88E-01 -4.00E-01 -3.78E-01 -3.71E-01 -3.51E-01 -3.49E-01 -3.10E-01
-2.47E-01
ene: -2.02E-01 6.45E-02 6.80E-02 1.32E-01 1.90E-01 1.92E-01 2.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5712
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8833E-01 -3.9950E-01 -3.7808E-01 -3.7103E-01 -3.5118E-01 -3.4913E-01
-3.1015E-01 -2.4708E-01 -2.0182E-01 6.4518E-02 6.7971E-02 1.3155E-01
1.9022E-01 1.9199E-01 2.3819E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 9.13E-06 8.23E-05 6.79E-05 6.08E-05 1.89E-06 1.81E-05 6.55E-05
6.70E-05
res: 6.35E-05 4.78E-06 2.69E-05 3.67E-05 5.11E-05 8.94E-06 5.07E-05
ene: -7.88E-01 -4.00E-01 -3.76E-01 -3.70E-01 -3.52E-01 -3.48E-01 -3.06E-01
-2.59E-01
ene: -2.02E-01 6.56E-02 6.88E-02 1.48E-01 1.83E-01 1.98E-01 2.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5718
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8841E-01 -3.9957E-01 -3.7636E-01 -3.7026E-01 -3.5209E-01 -3.4766E-01
-3.0557E-01 -2.5916E-01 -2.0201E-01 6.5570E-02 6.8769E-02 1.4773E-01
1.8254E-01 1.9846E-01 2.6122E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 8.67E-06 8.38E-05 7.07E-05 6.08E-05 2.44E-06 2.21E-05 6.96E-05
6.96E-05
res: 6.36E-05 6.73E-06 2.94E-05 5.56E-05 8.87E-05 1.19E-05 6.95E-05
ene: -7.88E-01 -4.00E-01 -3.75E-01 -3.70E-01 -3.53E-01 -3.46E-01 -2.99E-01
-2.72E-01
ene: -2.02E-01 6.64E-02 6.89E-02 1.61E-01 1.83E-01 2.08E-01 2.65E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5724
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8847E-01 -3.9961E-01 -3.7510E-01 -3.6958E-01 -3.5287E-01 -3.4636E-01
-2.9866E-01 -2.7194E-01 -2.0215E-01 6.6362E-02 6.8943E-02 1.6090E-01
1.8262E-01 2.0782E-01 2.6512E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 9.85E-06 7.99E-05 6.59E-05 5.95E-05 6.35E-07 1.09E-05 6.75E-05
6.55E-05
res: 6.19E-05 2.61E-05 8.84E-06 7.64E-05 1.11E-04 7.80E-06 6.48E-05
ene: -7.91E-01 -4.05E-01 -3.83E-01 -3.70E-01 -3.51E-01 -3.47E-01 -2.97E-01
-2.39E-01
ene: -2.08E-01 4.16E-02 5.58E-02 1.41E-01 1.68E-01 1.96E-01 2.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5730
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9067E-01 -4.0475E-01 -3.8292E-01 -3.6964E-01 -3.5098E-01 -3.4702E-01
-2.9714E-01 -2.3875E-01 -2.0823E-01 4.1604E-02 5.5836E-02 1.4144E-01
1.6775E-01 1.9594E-01 2.5629E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 8.46E-06 8.73E-05 6.76E-05 6.18E-05 3.95E-06 3.74E-05 6.75E-05
7.32E-05
res: 6.41E-05 2.20E-06 2.82E-05 2.89E-05 8.93E-06 4.46E-05 8.47E-05
ene: -7.87E-01 -3.94E-01 -3.70E-01 -3.70E-01 -3.53E-01 -3.46E-01 -3.11E-01
-2.83E-01
ene: -1.97E-01 7.66E-02 9.67E-02 1.51E-01 1.99E-01 2.12E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5736
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8662E-01 -3.9372E-01 -3.7033E-01 -3.6990E-01 -3.5340E-01 -3.4567E-01
-3.1141E-01 -2.8278E-01 -1.9709E-01 7.6647E-02 9.6690E-02 1.5061E-01
1.9852E-01 2.1205E-01 2.4929E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 8.06E-06 9.15E-05 6.25E-05 5.51E-05 6.44E-06 6.32E-05 7.44E-05
7.80E-05
res: 6.58E-05 7.38E-07 2.85E-05 1.67E-05 7.93E-06 2.12E-05 8.16E-06
ene: -7.86E-01 -3.89E-01 -3.70E-01 -3.67E-01 -3.54E-01 -3.37E-01 -3.16E-01
-3.02E-01
ene: -1.94E-01 8.50E-02 1.13E-01 1.64E-01 1.97E-01 2.16E-01 2.63E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5742
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8563E-01 -3.8942E-01 -3.7019E-01 -3.6740E-01 -3.5432E-01 -3.3748E-01
-3.1569E-01 -3.0208E-01 -1.9441E-01 8.4973E-02 1.1254E-01 1.6435E-01
1.9731E-01 2.1576E-01 2.6283E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 1.04E-05 8.19E-05 7.15E-05 5.08E-05 4.17E-07 6.65E-06 7.13E-05
5.74E-05
res: 7.06E-05 2.84E-05 3.20E-05 7.40E-05 2.26E-05 6.87E-05 3.14E-05
ene: -8.00E-01 -4.14E-01 -3.99E-01 -3.63E-01 -3.50E-01 -3.46E-01 -2.47E-01
-2.34E-01
ene: -2.07E-01 -1.98E-02 3.25E-02 8.43E-02 1.76E-01 1.96E-01 2.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5748
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9989E-01 -4.1395E-01 -3.9851E-01 -3.6302E-01 -3.5015E-01 -3.4568E-01
-2.4729E-01 -2.3356E-01 -2.0715E-01 -1.9820E-02 3.2549E-02 8.4344E-02
1.7647E-01 1.9638E-01 2.2392E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 9.25E-06 8.12E-05 7.15E-05 5.84E-05 1.41E-06 1.17E-05 7.10E-05
6.82E-05
res: 6.26E-05 3.09E-05 1.45E-05 7.50E-05 3.78E-05 1.01E-05 7.99E-05
ene: -7.92E-01 -4.06E-01 -3.83E-01 -3.68E-01 -3.52E-01 -3.46E-01 -2.82E-01
-2.52E-01
ene: -2.11E-01 3.67E-02 5.33E-02 1.36E-01 1.88E-01 2.02E-01 2.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5754
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9178E-01 -4.0641E-01 -3.8342E-01 -3.6806E-01 -3.5197E-01 -3.4595E-01
-2.8210E-01 -2.5199E-01 -2.1120E-01 3.6656E-02 5.3334E-02 1.3625E-01
1.8834E-01 2.0173E-01 2.4883E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 1.09E-05 8.11E-05 7.51E-05 2.78E-05 1.68E-07 6.44E-06 3.87E-05
7.26E-05
res: 7.46E-05 2.36E-05 4.55E-05 6.80E-05 3.74E-05 6.37E-05 1.33E-05
ene: -8.09E-01 -4.15E-01 -4.11E-01 -3.54E-01 -3.49E-01 -3.46E-01 -2.59E-01
-1.94E-01
ene: -1.76E-01 -7.24E-02 1.61E-02 4.51E-02 1.59E-01 1.60E-01 2.91E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5760
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0872E-01 -4.1518E-01 -4.1057E-01 -3.5382E-01 -3.4934E-01 -3.4647E-01
-2.5934E-01 -1.9419E-01 -1.7617E-01 -7.2368E-02 1.6061E-02 4.5127E-02
1.5854E-01 1.5972E-01 2.9112E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3988E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 4.4661E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 7 -77.994025430644 -1.110E-03 1.111E-04 1.275E-01 4.358E-04
9.923E-05
scprqt: <Vxc>= -1.5191209E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.934 1.70 -1.65
0.263E-01 -0.484E-02
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 2.61E-07 4.96E-07 4.58E-07 6.86E-08 1.89E-09 1.09E-07 1.91E-07
5.11E-07
res: 4.75E-07 2.51E-07 7.01E-08 6.91E-08 1.15E-07 6.42E-08 1.19E-07
ene: -8.11E-01 -4.16E-01 -4.15E-01 -3.53E-01 -3.52E-01 -3.49E-01 -2.67E-01
-1.78E-01
ene: -1.69E-01 -8.99E-02 1.17E-02 3.61E-02 1.51E-01 1.54E-01 3.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5766
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1129E-01 -4.1626E-01 -4.1465E-01 -3.5317E-01 -3.5152E-01 -3.4925E-01
-2.6684E-01 -1.7764E-01 -1.6935E-01 -8.9874E-02 1.1704E-02 3.6092E-02
1.5084E-01 1.5427E-01 3.1749E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 2.35E-07 5.52E-07 4.26E-07 2.96E-07 3.51E-09 1.21E-07 3.79E-07
5.61E-07
res: 4.37E-07 2.51E-07 7.68E-08 7.76E-08 4.76E-08 1.21E-07 1.69E-07
ene: -8.04E-01 -4.16E-01 -4.05E-01 -3.62E-01 -3.52E-01 -3.48E-01 -2.43E-01
-2.32E-01
ene: -1.95E-01 -3.94E-02 2.55E-02 6.81E-02 1.68E-01 1.81E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5772
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0351E-01 -4.1639E-01 -4.0466E-01 -3.6244E-01 -3.5211E-01 -3.4833E-01
-2.4337E-01 -2.3207E-01 -1.9478E-01 -3.9354E-02 2.5455E-02 6.8106E-02
1.6826E-01 1.8146E-01 2.4073E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 2.40E-07 5.22E-07 4.49E-07 2.63E-07 4.98E-09 1.17E-07 3.56E-07
5.37E-07
res: 4.73E-07 2.45E-07 7.81E-08 7.48E-08 5.14E-08 1.18E-07 1.46E-07
ene: -8.05E-01 -4.17E-01 -4.07E-01 -3.61E-01 -3.52E-01 -3.48E-01 -2.48E-01
-2.20E-01
ene: -1.91E-01 -4.88E-02 2.22E-02 6.04E-02 1.65E-01 1.74E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5778
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0526E-01 -4.1667E-01 -4.0698E-01 -3.6058E-01 -3.5207E-01 -3.4849E-01
-2.4843E-01 -2.2043E-01 -1.9082E-01 -4.8781E-02 2.2216E-02 6.0425E-02
1.6478E-01 1.7441E-01 2.5475E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 1.96E-07 6.81E-07 3.77E-07 4.05E-07 4.77E-09 1.75E-07 6.50E-07
3.82E-07
res: 4.32E-07 2.46E-07 8.91E-08 9.88E-08 2.40E-07 3.60E-08 1.20E-07
ene: -7.93E-01 -4.10E-01 -3.89E-01 -3.71E-01 -3.53E-01 -3.49E-01 -2.88E-01
-2.27E-01
ene: -2.15E-01 2.08E-02 4.77E-02 1.24E-01 1.74E-01 1.91E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5784
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9336E-01 -4.0972E-01 -3.8917E-01 -3.7055E-01 -3.5284E-01 -3.4856E-01
-2.8783E-01 -2.2732E-01 -2.1529E-01 2.0797E-02 4.7706E-02 1.2450E-01
1.7401E-01 1.9136E-01 2.3956E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 2.01E-07 6.36E-07 4.01E-07 3.90E-07 9.64E-09 1.61E-07 6.21E-07
4.15E-07
res: 4.32E-07 2.42E-07 8.95E-08 8.99E-08 1.85E-07 7.26E-08 1.25E-07
ene: -7.95E-01 -4.12E-01 -3.92E-01 -3.69E-01 -3.53E-01 -3.48E-01 -2.76E-01
-2.25E-01
ene: -2.20E-01 9.67E-03 4.31E-02 1.12E-01 1.88E-01 1.88E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5790
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9523E-01 -4.1180E-01 -3.9197E-01 -3.6905E-01 -3.5297E-01 -3.4818E-01
-2.7584E-01 -2.2523E-01 -2.2036E-01 9.6706E-03 4.3094E-02 1.1238E-01
1.8814E-01 1.8846E-01 2.2800E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 2.00E-07 5.93E-07 4.33E-07 3.79E-07 1.50E-08 1.54E-07 5.92E-07
4.70E-07
res: 4.35E-07 2.31E-07 8.52E-08 8.26E-08 3.57E-08 2.19E-07 1.16E-07
ene: -7.96E-01 -4.13E-01 -3.93E-01 -3.68E-01 -3.53E-01 -3.48E-01 -2.66E-01
-2.29E-01
ene: -2.23E-01 5.31E-03 4.08E-02 1.06E-01 1.87E-01 2.01E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5796
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9627E-01 -4.1273E-01 -3.9320E-01 -3.6794E-01 -3.5333E-01 -3.4802E-01
-2.6603E-01 -2.2910E-01 -2.2318E-01 5.3114E-03 4.0824E-02 1.0647E-01
1.8699E-01 2.0137E-01 2.2148E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 1.74E-07 8.71E-07 3.42E-07 4.31E-07 5.23E-09 1.46E-07 7.09E-07
3.46E-07
res: 4.58E-07 2.83E-08 2.25E-07 2.06E-07 4.70E-08 5.63E-08 8.69E-08
ene: -7.89E-01 -4.01E-01 -3.80E-01 -3.73E-01 -3.53E-01 -3.52E-01 -3.13E-01
-2.43E-01
ene: -2.02E-01 6.29E-02 6.62E-02 1.24E-01 1.86E-01 2.02E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5802
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8868E-01 -4.0080E-01 -3.8045E-01 -3.7347E-01 -3.5317E-01 -3.5171E-01
-3.1338E-01 -2.4302E-01 -2.0248E-01 6.2929E-02 6.6224E-02 1.2450E-01
1.8650E-01 2.0193E-01 2.2031E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 1.68E-07 8.50E-07 3.65E-07 4.30E-07 1.22E-08 1.70E-07 7.15E-07
3.72E-07
res: 4.59E-07 3.73E-08 2.52E-07 2.21E-07 4.80E-08 7.28E-08 6.97E-08
ene: -7.89E-01 -4.01E-01 -3.80E-01 -3.73E-01 -3.54E-01 -3.51E-01 -3.12E-01
-2.48E-01
ene: -2.03E-01 6.34E-02 6.70E-02 1.31E-01 1.89E-01 1.91E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5808
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8872E-01 -4.0087E-01 -3.7962E-01 -3.7315E-01 -3.5354E-01 -3.5113E-01
-3.1190E-01 -2.4788E-01 -2.0256E-01 6.3433E-02 6.6958E-02 1.3074E-01
1.8943E-01 1.9122E-01 2.3738E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 1.54E-07 8.03E-07 4.04E-07 4.30E-07 2.55E-08 2.22E-07 7.16E-07
4.53E-07
res: 4.58E-07 5.51E-08 2.66E-07 2.36E-07 9.08E-08 4.76E-08 9.03E-07
ene: -7.89E-01 -4.01E-01 -3.78E-01 -3.72E-01 -3.54E-01 -3.50E-01 -3.07E-01
-2.60E-01
ene: -2.03E-01 6.45E-02 6.79E-02 1.47E-01 1.82E-01 1.98E-01 2.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5814
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8879E-01 -4.0099E-01 -3.7789E-01 -3.7238E-01 -3.5444E-01 -3.4970E-01
-3.0719E-01 -2.6004E-01 -2.0275E-01 6.4515E-02 6.7875E-02 1.4683E-01
1.8179E-01 1.9761E-01 2.6037E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 1.42E-07 7.81E-07 4.25E-07 4.31E-07 3.24E-08 2.64E-07 7.13E-07
5.20E-07
res: 4.56E-07 6.63E-08 2.53E-07 2.08E-07 1.46E-07 4.40E-08 1.03E-06
ene: -7.89E-01 -4.01E-01 -3.77E-01 -3.72E-01 -3.55E-01 -3.48E-01 -3.00E-01
-2.73E-01
ene: -2.03E-01 6.53E-02 6.81E-02 1.60E-01 1.82E-01 2.07E-01 2.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5820
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8885E-01 -4.0107E-01 -3.7663E-01 -3.7170E-01 -3.5522E-01 -3.4844E-01
-3.0016E-01 -2.7288E-01 -2.0290E-01 6.5330E-02 6.8116E-02 1.6001E-01
1.8181E-01 2.0691E-01 2.6432E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 1.80E-07 7.30E-07 3.77E-07 4.20E-07 1.20E-08 1.97E-07 6.85E-07
3.90E-07
res: 4.42E-07 2.50E-07 7.98E-08 1.38E-07 2.05E-07 4.09E-08 5.34E-07
ene: -7.91E-01 -4.06E-01 -3.84E-01 -3.72E-01 -3.53E-01 -3.49E-01 -2.99E-01
-2.40E-01
ene: -2.09E-01 4.07E-02 5.48E-02 1.41E-01 1.67E-01 1.95E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5826
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9106E-01 -4.0613E-01 -3.8444E-01 -3.7176E-01 -3.5334E-01 -3.4922E-01
-2.9866E-01 -2.3956E-01 -2.0899E-01 4.0698E-02 5.4846E-02 1.4053E-01
1.6694E-01 1.9507E-01 2.5543E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 1.30E-07 9.10E-07 4.38E-07 4.04E-07 4.15E-08 2.62E-07 7.78E-07
5.77E-07
res: 4.64E-07 2.29E-08 3.12E-07 2.19E-07 5.02E-08 1.44E-07 3.22E-07
ene: -7.87E-01 -3.95E-01 -3.72E-01 -3.71E-01 -3.56E-01 -3.47E-01 -3.13E-01
-2.84E-01
ene: -1.98E-01 7.55E-02 9.58E-02 1.50E-01 1.98E-01 2.11E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5832
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8700E-01 -3.9523E-01 -3.7245E-01 -3.7150E-01 -3.5575E-01 -3.4745E-01
-3.1306E-01 -2.8378E-01 -1.9783E-01 7.5532E-02 9.5816E-02 1.4978E-01
1.9763E-01 2.1128E-01 2.4848E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 1.17E-07 1.00E-06 4.40E-07 2.70E-07 5.52E-08 2.25E-07 7.00E-07
8.78E-07
res: 4.78E-07 8.45E-09 3.64E-07 2.46E-07 5.81E-08 1.96E-07 1.37E-04
ene: -7.86E-01 -3.91E-01 -3.72E-01 -3.69E-01 -3.57E-01 -3.39E-01 -3.17E-01
-3.03E-01
ene: -1.95E-01 8.38E-02 1.12E-01 1.64E-01 1.96E-01 2.15E-01 2.61E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5838
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8601E-01 -3.9101E-01 -3.7230E-01 -3.6910E-01 -3.5667E-01 -3.3916E-01
-3.1691E-01 -3.0346E-01 -1.9514E-01 8.3821E-02 1.1168E-01 1.6356E-01
1.9636E-01 2.1499E-01 2.6069E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 2.22E-07 5.67E-07 4.27E-07 3.40E-07 7.22E-09 1.31E-07 5.71E-07
4.10E-07
res: 4.46E-07 2.42E-07 8.11E-08 7.91E-08 4.14E-08 1.32E-07 2.05E-07
ene: -8.00E-01 -4.15E-01 -4.00E-01 -3.65E-01 -3.53E-01 -3.48E-01 -2.48E-01
-2.34E-01
ene: -2.08E-01 -2.07E-02 3.17E-02 8.36E-02 1.76E-01 1.95E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5844
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0031E-01 -4.1536E-01 -3.9999E-01 -3.6519E-01 -3.5252E-01 -3.4811E-01
-2.4846E-01 -2.3436E-01 -2.0796E-01 -2.0660E-02 3.1743E-02 8.3558E-02
1.7558E-01 1.9546E-01 2.2283E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 1.67E-07 6.60E-07 4.31E-07 4.10E-07 2.24E-08 2.00E-07 6.49E-07
4.87E-07
res: 4.48E-07 2.31E-07 8.71E-08 9.45E-08 2.32E-07 3.40E-08 1.63E-07
ene: -7.92E-01 -4.08E-01 -3.85E-01 -3.70E-01 -3.54E-01 -3.48E-01 -2.83E-01
-2.53E-01
ene: -2.12E-01 3.58E-02 5.24E-02 1.35E-01 1.87E-01 2.01E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5850
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9218E-01 -4.0783E-01 -3.8492E-01 -3.7019E-01 -3.5433E-01 -3.4823E-01
-2.8346E-01 -2.5288E-01 -2.1197E-01 3.5840E-02 5.2396E-02 1.3547E-01
1.8733E-01 2.0082E-01 2.4799E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 2.54E-07 4.99E-07 4.61E-07 1.60E-07 2.99E-09 1.11E-07 2.70E-07
5.16E-07
res: 4.84E-07 2.49E-07 7.28E-08 7.10E-08 5.98E-08 1.16E-07 1.21E-07
ene: -8.09E-01 -4.17E-01 -4.12E-01 -3.56E-01 -3.52E-01 -3.49E-01 -2.60E-01
-1.95E-01
ene: -1.77E-01 -7.33E-02 1.53E-02 4.43E-02 1.58E-01 1.59E-01 2.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5856
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0916E-01 -4.1662E-01 -4.1202E-01 -3.5610E-01 -3.5171E-01 -3.4896E-01
-2.6008E-01 -1.9512E-01 -1.7694E-01 -7.3255E-02 1.5327E-02 4.4333E-02
1.5770E-01 1.5883E-01 2.8983E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3991E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 4.1473E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 8 -77.994042359401 -1.693E-05 1.370E-04 1.520E-02 3.916E-05
6.007E-05
scprqt: <Vxc>= -1.5194193E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.10 -0.804E-01 -0.394
0.358 0.166E-01
ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 9.55E-09 8.69E-09 6.87E-09 1.45E-09 1.04E-11 7.61E-09 3.75E-08
1.40E-08
res: 7.02E-09 5.94E-08 7.56E-08 7.62E-08 6.56E-08 5.08E-08 5.53E-09
ene: -8.12E-01 -4.17E-01 -4.15E-01 -3.54E-01 -3.52E-01 -3.50E-01 -2.67E-01
-1.78E-01
ene: -1.70E-01 -9.03E-02 1.15E-02 3.62E-02 1.51E-01 1.54E-01 3.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5862
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1194E-01 -4.1678E-01 -4.1517E-01 -3.5352E-01 -3.5187E-01 -3.4952E-01
-2.6738E-01 -1.7824E-01 -1.6997E-01 -9.0290E-02 1.1524E-02 3.6209E-02
1.5086E-01 1.5421E-01 3.1702E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 8.76E-09 1.08E-08 6.32E-09 6.29E-09 1.37E-11 1.11E-08 3.29E-08
2.16E-08
res: 6.71E-09 7.28E-08 6.45E-08 9.35E-08 3.90E-08 7.27E-08 1.28E-08
ene: -8.04E-01 -4.17E-01 -4.05E-01 -3.63E-01 -3.52E-01 -3.49E-01 -2.44E-01
-2.33E-01
ene: -1.95E-01 -3.98E-02 2.53E-02 6.82E-02 1.68E-01 1.81E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5868
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0416E-01 -4.1691E-01 -4.0518E-01 -3.6280E-01 -3.5245E-01 -3.4861E-01
-2.4391E-01 -2.3262E-01 -1.9539E-01 -3.9752E-02 2.5254E-02 6.8206E-02
1.6823E-01 1.8146E-01 2.4027E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 8.91E-09 9.72E-09 6.90E-09 5.65E-09 2.62E-11 1.04E-08 3.42E-08
1.98E-08
res: 7.97E-09 7.11E-08 6.78E-08 9.14E-08 4.21E-08 7.20E-08 1.00E-08
ene: -8.06E-01 -4.17E-01 -4.07E-01 -3.61E-01 -3.52E-01 -3.49E-01 -2.49E-01
-2.21E-01
ene: -1.91E-01 -4.92E-02 2.20E-02 6.05E-02 1.65E-01 1.74E-01 2.54E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5874
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0592E-01 -4.1719E-01 -4.0750E-01 -3.6095E-01 -3.5241E-01 -3.4877E-01
-2.4896E-01 -2.2099E-01 -1.9144E-01 -4.9185E-02 2.2019E-02 6.0528E-02
1.6474E-01 1.7441E-01 2.5429E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 7.57E-09 1.61E-08 5.42E-09 8.05E-09 1.74E-11 1.67E-08 3.25E-08
5.70E-09
res: 2.25E-08 6.90E-08 3.07E-08 9.59E-08 5.67E-08 1.47E-08 8.10E-08
ene: -7.94E-01 -4.10E-01 -3.90E-01 -3.71E-01 -3.53E-01 -3.49E-01 -2.88E-01
-2.28E-01
ene: -2.16E-01 2.04E-02 4.75E-02 1.25E-01 1.74E-01 1.91E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5880
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9402E-01 -4.1025E-01 -3.8969E-01 -3.7092E-01 -3.5319E-01 -3.4889E-01
-2.8831E-01 -2.2794E-01 -2.1586E-01 2.0422E-02 4.7486E-02 1.2456E-01
1.7362E-01 1.9134E-01 2.3952E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 7.66E-09 1.41E-08 6.02E-09 7.87E-09 5.93E-11 1.55E-08 2.89E-08
7.42E-09
res: 2.48E-08 7.44E-08 4.05E-08 9.85E-08 5.62E-08 3.28E-08 9.08E-08
ene: -7.96E-01 -4.12E-01 -3.92E-01 -3.69E-01 -3.53E-01 -3.48E-01 -2.76E-01
-2.26E-01
ene: -2.21E-01 9.30E-03 4.29E-02 1.12E-01 1.88E-01 1.88E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5886
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9589E-01 -4.1233E-01 -3.9249E-01 -3.6942E-01 -3.5332E-01 -3.4849E-01
-2.7634E-01 -2.2584E-01 -2.2092E-01 9.2966E-03 4.2877E-02 1.1247E-01
1.8776E-01 1.8843E-01 2.2793E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 7.54E-09 1.25E-08 6.88E-09 7.78E-09 8.77E-11 1.49E-08 2.59E-08
1.04E-08
res: 2.64E-08 7.79E-08 4.62E-08 1.03E-07 2.41E-08 4.88E-08 9.81E-08
ene: -7.97E-01 -4.13E-01 -3.94E-01 -3.68E-01 -3.54E-01 -3.48E-01 -2.67E-01
-2.30E-01
ene: -2.24E-01 4.94E-03 4.06E-02 1.07E-01 1.87E-01 2.01E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5892
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9693E-01 -4.1325E-01 -3.9372E-01 -3.6832E-01 -3.5368E-01 -3.4832E-01
-2.6654E-01 -2.2970E-01 -2.2373E-01 4.9389E-03 4.0609E-02 1.0656E-01
1.8698E-01 2.0098E-01 2.2138E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 6.95E-09 2.46E-08 4.76E-09 8.70E-09 1.90E-11 1.15E-08 3.84E-08
4.85E-09
res: 1.99E-08 3.92E-09 3.63E-08 6.76E-08 1.18E-08 2.39E-08 5.64E-08
ene: -7.89E-01 -4.01E-01 -3.81E-01 -3.74E-01 -3.54E-01 -3.52E-01 -3.14E-01
-2.44E-01
ene: -2.03E-01 6.27E-02 6.58E-02 1.24E-01 1.86E-01 2.02E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5898
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8934E-01 -4.0132E-01 -3.8095E-01 -3.7384E-01 -3.5351E-01 -3.5214E-01
-3.1375E-01 -2.4364E-01 -2.0306E-01 6.2708E-02 6.5827E-02 1.2414E-01
1.8639E-01 2.0201E-01 2.2038E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 6.79E-09 2.34E-08 5.59E-09 8.67E-09 6.60E-11 1.31E-08 3.90E-08
6.77E-09
res: 1.94E-08 5.54E-09 4.25E-08 6.66E-08 1.04E-08 4.67E-08 3.88E-08
ene: -7.89E-01 -4.01E-01 -3.80E-01 -3.74E-01 -3.54E-01 -3.52E-01 -3.12E-01
-2.48E-01
ene: -2.03E-01 6.32E-02 6.66E-02 1.30E-01 1.89E-01 1.91E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5904
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8938E-01 -4.0139E-01 -3.8013E-01 -3.7352E-01 -3.5389E-01 -3.5156E-01
-3.1228E-01 -2.4849E-01 -2.0315E-01 6.3212E-02 6.6566E-02 1.3038E-01
1.8932E-01 1.9128E-01 2.3745E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 6.54E-09 2.13E-08 7.03E-09 8.58E-09 1.29E-10 1.66E-08 3.92E-08
1.22E-08
res: 1.83E-08 9.51E-09 5.55E-08 7.36E-08 8.07E-08 8.58E-09 8.23E-08
ene: -7.89E-01 -4.02E-01 -3.78E-01 -3.73E-01 -3.55E-01 -3.50E-01 -3.08E-01
-2.61E-01
ene: -2.03E-01 6.43E-02 6.75E-02 1.46E-01 1.82E-01 1.98E-01 2.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5910
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8946E-01 -4.0151E-01 -3.7840E-01 -3.7276E-01 -3.5479E-01 -3.5011E-01
-3.0761E-01 -2.6063E-01 -2.0333E-01 6.4296E-02 6.7497E-02 1.4650E-01
1.8180E-01 1.9751E-01 2.6037E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 6.71E-09 1.98E-08 7.84E-09 8.46E-09 1.36E-10 1.89E-08 3.75E-08
1.80E-08
res: 1.70E-08 1.34E-08 6.48E-08 1.08E-07 1.27E-07 7.33E-09 7.22E-08
ene: -7.90E-01 -4.02E-01 -3.77E-01 -3.72E-01 -3.56E-01 -3.49E-01 -3.01E-01
-2.73E-01
ene: -2.03E-01 6.51E-02 6.77E-02 1.60E-01 1.82E-01 2.07E-01 2.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5916
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8952E-01 -4.0158E-01 -3.7714E-01 -3.7208E-01 -3.5557E-01 -3.4883E-01
-3.0061E-01 -2.7346E-01 -2.0348E-01 6.5113E-02 6.7749E-02 1.5982E-01
1.8164E-01 2.0683E-01 2.6419E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 7.15E-09 1.84E-08 5.63E-09 8.32E-09 7.22E-11 1.76E-08 3.61E-08
7.01E-09
res: 2.03E-08 6.47E-08 1.94E-08 1.12E-07 1.07E-07 9.95E-09 1.11E-07
ene: -7.92E-01 -4.07E-01 -3.85E-01 -3.72E-01 -3.54E-01 -3.50E-01 -2.99E-01
-2.40E-01
ene: -2.10E-01 4.03E-02 5.46E-02 1.40E-01 1.67E-01 1.95E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5922
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9173E-01 -4.0665E-01 -3.8495E-01 -3.7214E-01 -3.5368E-01 -3.4958E-01
-2.9910E-01 -2.4017E-01 -2.0956E-01 4.0322E-02 5.4626E-02 1.4048E-01
1.6668E-01 1.9502E-01 2.5540E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 5.87E-09 2.51E-08 8.61E-09 8.44E-09 1.59E-10 1.09E-08 4.17E-08
2.33E-08
res: 1.46E-08 3.25E-09 4.97E-08 5.76E-08 7.49E-09 5.97E-08 5.07E-08
ene: -7.88E-01 -3.96E-01 -3.73E-01 -3.72E-01 -3.56E-01 -3.48E-01 -3.13E-01
-2.84E-01
ene: -1.98E-01 7.53E-02 9.54E-02 1.49E-01 1.97E-01 2.11E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5928
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8766E-01 -3.9573E-01 -3.7283E-01 -3.7200E-01 -3.5610E-01 -3.4792E-01
-3.1347E-01 -2.8434E-01 -1.9842E-01 7.5320E-02 9.5420E-02 1.4941E-01
1.9748E-01 2.1131E-01 2.4845E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 5.85E-09 2.88E-08 8.37E-09 5.24E-09 3.81E-10 4.46E-09 3.48E-08
4.82E-08
res: 9.93E-09 1.01E-09 4.64E-08 4.06E-08 7.17E-09 2.94E-08 2.03E-05
ene: -7.87E-01 -3.91E-01 -3.73E-01 -3.70E-01 -3.57E-01 -3.40E-01 -3.17E-01
-3.04E-01
ene: -1.96E-01 8.36E-02 1.11E-01 1.63E-01 1.96E-01 2.15E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5934
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8668E-01 -3.9149E-01 -3.7268E-01 -3.6959E-01 -3.5701E-01 -3.3966E-01
-3.1742E-01 -3.0392E-01 -1.9573E-01 8.3614E-02 1.1126E-01 1.6317E-01
1.9616E-01 2.1485E-01 2.5782E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 8.31E-09 1.14E-08 6.50E-09 7.12E-09 4.07E-11 1.26E-08 2.33E-08
3.03E-08
res: 7.81E-09 7.54E-08 5.75E-08 9.81E-08 3.25E-08 7.70E-08 2.40E-08
ene: -8.01E-01 -4.16E-01 -4.01E-01 -3.66E-01 -3.53E-01 -3.48E-01 -2.49E-01
-2.35E-01
ene: -2.09E-01 -2.10E-02 3.15E-02 8.37E-02 1.76E-01 1.95E-01 2.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5940
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0096E-01 -4.1588E-01 -4.0051E-01 -3.6556E-01 -3.5287E-01 -3.4839E-01
-2.4899E-01 -2.3490E-01 -2.0857E-01 -2.1047E-02 3.1534E-02 8.3652E-02
1.7556E-01 1.9544E-01 2.2238E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 6.49E-09 1.50E-08 7.14E-09 8.19E-09 1.19E-10 1.77E-08 3.06E-08
1.36E-08
res: 2.14E-08 7.82E-08 3.08E-08 1.04E-07 3.73E-08 1.44E-08 8.90E-08
ene: -7.93E-01 -4.08E-01 -3.85E-01 -3.71E-01 -3.55E-01 -3.49E-01 -2.84E-01
-2.53E-01
ene: -2.13E-01 3.55E-02 5.22E-02 1.36E-01 1.87E-01 2.01E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5946
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9284E-01 -4.0835E-01 -3.8543E-01 -3.7056E-01 -3.5467E-01 -3.4856E-01
-2.8395E-01 -2.5347E-01 -2.1253E-01 3.5477E-02 5.2178E-02 1.3555E-01
1.8690E-01 2.0081E-01 2.4793E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 9.34E-09 8.82E-09 7.06E-09 3.45E-09 1.55E-11 8.75E-09 3.65E-08
1.71E-08
res: 7.74E-09 6.50E-08 7.33E-08 8.24E-08 4.80E-08 6.84E-08 7.90E-09
ene: -8.10E-01 -4.17E-01 -4.13E-01 -3.56E-01 -3.52E-01 -3.49E-01 -2.61E-01
-1.96E-01
ene: -1.78E-01 -7.37E-02 1.51E-02 4.44E-02 1.58E-01 1.59E-01 2.89E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5952
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0981E-01 -4.1714E-01 -4.1255E-01 -3.5646E-01 -3.5205E-01 -3.4922E-01
-2.6061E-01 -1.9570E-01 -1.7756E-01 -7.3673E-02 1.5142E-02 4.4445E-02
1.5764E-01 1.5885E-01 2.8937E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3991E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 4.0575E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 9 -77.994042661129 -3.017E-07 2.029E-05 1.672E-02 3.832E-05
9.840E-05
scprqt: <Vxc>= -1.5187870E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.945 0.700E-01
0.687E-02 0.946E-02 -0.307E-01
ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
Non-SCF iterations; k pt # 1 k= 0.00000 0.07143 0.00000 band
residuals:
res: 6.92E-09 5.85E-08 5.47E-08 5.92E-09 8.45E-11 6.68E-09 1.12E-08
5.29E-08
res: 5.48E-08 1.24E-08 2.67E-08 3.08E-08 3.01E-08 2.41E-08 4.90E-09
ene: -8.12E-01 -4.17E-01 -4.15E-01 -3.54E-01 -3.52E-01 -3.50E-01 -2.67E-01
-1.78E-01
ene: -1.70E-01 -9.00E-02 1.17E-02 3.61E-02 1.51E-01 1.54E-01 3.17E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5958
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.1155E-01 -4.1672E-01 -4.1512E-01 -3.5362E-01 -3.5198E-01 -3.4962E-01
-2.6700E-01 -1.7802E-01 -1.6974E-01 -9.0046E-02 1.1731E-02 3.6132E-02
1.5088E-01 1.5426E-01 3.1725E-01
Non-SCF iterations; k pt # 2 k= 0.00000 0.21429 0.00000 band
residuals:
res: 6.83E-09 5.96E-08 5.16E-08 2.61E-08 1.29E-10 6.64E-09 2.92E-08
5.15E-08
res: 5.16E-08 1.58E-08 2.08E-08 3.41E-08 1.68E-08 3.04E-08 9.09E-09
ene: -8.04E-01 -4.17E-01 -4.05E-01 -3.63E-01 -3.53E-01 -3.49E-01 -2.44E-01
-2.32E-01
ene: -1.95E-01 -3.95E-02 2.55E-02 6.81E-02 1.68E-01 1.81E-01 2.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5964
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0377E-01 -4.1683E-01 -4.0514E-01 -3.6287E-01 -3.5257E-01 -3.4871E-01
-2.4356E-01 -2.3245E-01 -1.9515E-01 -3.9502E-02 2.5478E-02 6.8132E-02
1.6827E-01 1.8149E-01 2.4051E-01
Non-SCF iterations; k pt # 3 k= 0.07143 0.14286 0.00000 band
residuals:
res: 6.85E-09 5.87E-08 5.32E-08 2.32E-08 2.11E-10 6.69E-09 2.68E-08
5.16E-08
res: 5.22E-08 1.57E-08 2.24E-08 3.37E-08 1.83E-08 3.05E-08 8.27E-09
ene: -8.06E-01 -4.17E-01 -4.07E-01 -3.61E-01 -3.53E-01 -3.49E-01 -2.49E-01
-2.21E-01
ene: -1.91E-01 -4.89E-02 2.22E-02 6.05E-02 1.65E-01 1.74E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5970
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0553E-01 -4.1712E-01 -4.0745E-01 -3.6102E-01 -3.5253E-01 -3.4887E-01
-2.4861E-01 -2.2081E-01 -1.9120E-01 -4.8935E-02 2.2239E-02 6.0453E-02
1.6479E-01 1.7444E-01 2.5453E-01
Non-SCF iterations; k pt # 4 k= 0.00000 0.35714 0.00000 band
residuals:
res: 6.74E-09 5.89E-08 4.61E-08 3.61E-08 1.65E-10 6.99E-09 5.06E-08
4.61E-08
res: 3.65E-08 1.51E-08 8.63E-09 3.45E-08 2.62E-08 6.90E-09 3.21E-08
ene: -7.94E-01 -4.10E-01 -3.90E-01 -3.71E-01 -3.53E-01 -3.49E-01 -2.88E-01
-2.28E-01
ene: -2.16E-01 2.07E-02 4.77E-02 1.25E-01 1.74E-01 1.91E-01 2.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5976
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9363E-01 -4.1013E-01 -3.8966E-01 -3.7097E-01 -3.5330E-01 -3.4899E-01
-2.8819E-01 -2.2768E-01 -2.1552E-01 2.0663E-02 4.7727E-02 1.2451E-01
1.7384E-01 1.9141E-01 2.3958E-01
Non-SCF iterations; k pt # 5 k= 0.07143 0.28571 0.00000 band
residuals:
res: 6.68E-09 5.90E-08 4.83E-08 3.46E-08 3.95E-10 6.95E-09 5.12E-08
4.74E-08
res: 3.58E-08 1.62E-08 1.17E-08 3.47E-08 2.15E-08 9.78E-09 3.35E-08
ene: -7.95E-01 -4.12E-01 -3.92E-01 -3.69E-01 -3.53E-01 -3.49E-01 -2.76E-01
-2.26E-01
ene: -2.21E-01 9.54E-03 4.31E-02 1.12E-01 1.88E-01 1.88E-01 2.28E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5982
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9549E-01 -4.1222E-01 -3.9246E-01 -3.6947E-01 -3.5343E-01 -3.4859E-01
-2.7621E-01 -2.2559E-01 -2.2058E-01 9.5404E-03 4.3116E-02 1.1240E-01
1.8797E-01 1.8849E-01 2.2800E-01
Non-SCF iterations; k pt # 6 k= 0.14286 0.21429 0.00000 band
residuals:
res: 6.58E-09 5.84E-08 5.06E-08 3.35E-08 7.26E-10 7.11E-09 5.16E-08
4.78E-08
res: 3.56E-08 1.72E-08 1.36E-08 3.59E-08 1.04E-08 2.03E-08 3.45E-08
ene: -7.97E-01 -4.13E-01 -3.94E-01 -3.68E-01 -3.54E-01 -3.48E-01 -2.66E-01
-2.29E-01
ene: -2.23E-01 5.18E-03 4.08E-02 1.06E-01 1.87E-01 2.01E-01 2.21E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5988
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9653E-01 -4.1316E-01 -3.9368E-01 -3.6836E-01 -3.5379E-01 -3.4842E-01
-2.6640E-01 -2.2946E-01 -2.2339E-01 5.1844E-03 4.0846E-02 1.0649E-01
1.8703E-01 2.0119E-01 2.2146E-01
Non-SCF iterations; k pt # 7 k= 0.00000 0.50000 0.00000 band
residuals:
res: 6.55E-09 5.78E-08 4.18E-08 3.89E-08 1.75E-10 8.42E-09 4.61E-08
4.18E-08
res: 3.87E-08 2.13E-09 1.03E-08 1.92E-08 3.91E-09 6.04E-09 1.44E-08
ene: -7.89E-01 -4.01E-01 -3.81E-01 -3.74E-01 -3.54E-01 -3.52E-01 -3.14E-01
-2.43E-01
ene: -2.03E-01 6.30E-02 6.61E-02 1.24E-01 1.87E-01 2.02E-01 2.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5994
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8895E-01 -4.0117E-01 -3.8095E-01 -3.7388E-01 -3.5363E-01 -3.5223E-01
-3.1369E-01 -2.4337E-01 -2.0272E-01 6.2954E-02 6.6052E-02 1.2439E-01
1.8656E-01 2.0197E-01 2.2031E-01
Non-SCF iterations; k pt # 8 k= 0.07143 0.42857 0.00000 band
residuals:
res: 6.47E-09 5.87E-08 4.34E-08 3.88E-08 5.91E-10 9.93E-09 4.70E-08
4.23E-08
res: 3.88E-08 2.33E-09 1.21E-08 1.98E-08 3.56E-09 1.20E-08 1.21E-08
ene: -7.89E-01 -4.01E-01 -3.80E-01 -3.74E-01 -3.54E-01 -3.52E-01 -3.12E-01
-2.48E-01
ene: -2.03E-01 6.35E-02 6.68E-02 1.31E-01 1.89E-01 1.91E-01 2.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6000
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8898E-01 -4.0124E-01 -3.8012E-01 -3.7356E-01 -3.5400E-01 -3.5164E-01
-3.1221E-01 -2.4823E-01 -2.0280E-01 6.3458E-02 6.6797E-02 1.3062E-01
1.8949E-01 1.9124E-01 2.3741E-01
Non-SCF iterations; k pt # 9 k= 0.14286 0.35714 0.00000 band
residuals:
res: 6.24E-09 5.95E-08 4.57E-08 3.86E-08 1.42E-09 1.33E-08 4.90E-08
4.35E-08
res: 3.91E-08 2.64E-09 1.53E-08 2.50E-08 2.88E-08 5.34E-09 4.33E-08
ene: -7.89E-01 -4.01E-01 -3.78E-01 -3.73E-01 -3.55E-01 -3.50E-01 -3.08E-01
-2.60E-01
ene: -2.03E-01 6.45E-02 6.77E-02 1.47E-01 1.82E-01 1.98E-01 2.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6006
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8906E-01 -4.0139E-01 -3.7838E-01 -3.7279E-01 -3.5490E-01 -3.5019E-01
-3.0752E-01 -2.6038E-01 -2.0299E-01 6.4541E-02 6.7736E-02 1.4671E-01
1.8178E-01 1.9767E-01 2.6040E-01
Non-SCF iterations; k pt # 10 k= 0.21429 0.28571 0.00000 band
residuals:
res: 5.92E-09 5.94E-08 4.67E-08 3.84E-08 1.79E-09 1.57E-08 5.07E-08
4.37E-08
res: 3.93E-08 3.41E-09 1.72E-08 4.02E-08 4.97E-08 7.61E-09 4.19E-08
ene: -7.89E-01 -4.01E-01 -3.77E-01 -3.72E-01 -3.56E-01 -3.49E-01 -3.00E-01
-2.73E-01
ene: -2.03E-01 6.54E-02 6.80E-02 1.60E-01 1.82E-01 2.07E-01 2.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6012
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8912E-01 -4.0148E-01 -3.7712E-01 -3.7212E-01 -3.5568E-01 -3.4891E-01
-3.0050E-01 -2.7322E-01 -2.0314E-01 6.5357E-02 6.7991E-02 1.5993E-01
1.8172E-01 2.0696E-01 2.6433E-01
Non-SCF iterations; k pt # 11 k= 0.07143 -0.42857 0.00000 band
residuals:
res: 6.65E-09 5.85E-08 4.54E-08 3.75E-08 4.79E-10 8.25E-09 4.98E-08
4.45E-08
res: 3.77E-08 1.50E-08 5.23E-09 4.16E-08 4.73E-08 5.24E-09 3.44E-08
ene: -7.91E-01 -4.07E-01 -3.85E-01 -3.72E-01 -3.54E-01 -3.50E-01 -2.99E-01
-2.40E-01
ene: -2.09E-01 4.06E-02 5.49E-02 1.41E-01 1.67E-01 1.95E-01 2.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6018
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9133E-01 -4.0653E-01 -3.8493E-01 -3.7218E-01 -3.5380E-01 -3.4968E-01
-2.9900E-01 -2.3991E-01 -2.0922E-01 4.0562E-02 5.4870E-02 1.4051E-01
1.6683E-01 1.9513E-01 2.5546E-01
Non-SCF iterations; k pt # 12 k= 0.21429 0.42857 0.00000 band
residuals:
res: 5.85E-09 6.09E-08 3.94E-08 4.06E-08 3.13E-09 2.64E-08 5.05E-08
4.34E-08
res: 4.00E-08 1.20E-09 1.57E-08 1.70E-08 5.24E-09 2.09E-08 3.88E-08
ene: -7.87E-01 -3.96E-01 -3.73E-01 -3.72E-01 -3.56E-01 -3.48E-01 -3.13E-01
-2.84E-01
ene: -1.98E-01 7.56E-02 9.57E-02 1.50E-01 1.98E-01 2.11E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6024
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8726E-01 -3.9562E-01 -3.7286E-01 -3.7200E-01 -3.5621E-01 -3.4797E-01
-3.1337E-01 -2.8410E-01 -1.9807E-01 7.5564E-02 9.5660E-02 1.4965E-01
1.9767E-01 2.1130E-01 2.4849E-01
Non-SCF iterations; k pt # 13 k= 0.28571 0.35714 0.00000 band
residuals:
res: 5.59E-09 6.20E-08 3.98E-08 2.83E-08 5.14E-09 2.76E-08 4.87E-08
4.79E-08
res: 4.02E-08 2.98E-10 1.61E-08 1.30E-08 5.31E-09 1.06E-08 8.47E-06
ene: -7.86E-01 -3.91E-01 -3.73E-01 -3.70E-01 -3.57E-01 -3.40E-01 -3.17E-01
-3.04E-01
ene: -1.95E-01 8.39E-02 1.12E-01 1.63E-01 1.96E-01 2.15E-01 2.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6030
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.8628E-01 -3.9140E-01 -3.7272E-01 -3.6962E-01 -3.5712E-01 -3.3970E-01
-3.1722E-01 -3.0374E-01 -1.9539E-01 8.3858E-02 1.1150E-01 1.6343E-01
1.9638E-01 2.1501E-01 2.5772E-01
Non-SCF iterations; k pt # 14 k= 0.07143 -0.28571 0.00000 band
residuals:
res: 6.74E-09 5.90E-08 5.11E-08 3.00E-08 3.13E-10 6.66E-09 5.16E-08
3.25E-08
res: 5.00E-08 1.64E-08 1.79E-08 3.50E-08 1.41E-08 3.06E-08 1.20E-08
ene: -8.01E-01 -4.16E-01 -4.00E-01 -3.66E-01 -3.53E-01 -3.48E-01 -2.49E-01
-2.35E-01
ene: -2.08E-01 -2.08E-02 3.18E-02 8.36E-02 1.76E-01 1.95E-01 2.23E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6036
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0057E-01 -4.1579E-01 -4.0047E-01 -3.6561E-01 -3.5298E-01 -3.4850E-01
-2.4884E-01 -2.3456E-01 -2.0833E-01 -2.0799E-02 3.1765E-02 8.3579E-02
1.7560E-01 1.9548E-01 2.2262E-01
Non-SCF iterations; k pt # 15 k= 0.21429 -0.42857 0.00000 band
residuals:
res: 6.32E-09 5.84E-08 4.94E-08 3.63E-08 1.07E-09 9.15E-09 5.15E-08
4.54E-08
res: 3.79E-08 1.77E-08 8.54E-09 3.63E-08 1.86E-08 7.06E-09 3.74E-08
ene: -7.92E-01 -4.08E-01 -3.85E-01 -3.71E-01 -3.55E-01 -3.49E-01 -2.84E-01
-2.53E-01
ene: -2.12E-01 3.57E-02 5.24E-02 1.35E-01 1.87E-01 2.01E-01 2.48E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6042
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-7.9244E-01 -4.0825E-01 -3.8540E-01 -3.7061E-01 -3.5479E-01 -3.4866E-01
-2.8382E-01 -2.5324E-01 -2.1219E-01 3.5720E-02 5.2420E-02 1.3548E-01
1.8713E-01 2.0087E-01 2.4799E-01
Non-SCF iterations; k pt # 16 k= 0.07143 -0.14286 0.00000 band
residuals:
res: 6.92E-09 5.83E-08 5.45E-08 1.40E-08 1.24E-10 6.71E-09 1.86E-08
5.18E-08
res: 5.39E-08 1.45E-08 2.53E-08 3.20E-08 2.25E-08 3.04E-08 6.62E-09
ene: -8.09E-01 -4.17E-01 -4.12E-01 -3.57E-01 -3.52E-01 -3.49E-01 -2.60E-01
-1.95E-01
ene: -1.77E-01 -7.34E-02 1.54E-02 4.44E-02 1.58E-01 1.59E-01 2.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6048
eigenvalues (hartree) for 15 bands
after 2 non-SCF iterations with 4 CG line minimizations
-8.0942E-01 -4.1708E-01 -4.1250E-01 -3.5655E-01 -3.5217E-01 -3.4933E-01
-2.6025E-01 -1.9549E-01 -1.7733E-01 -7.3424E-02 1.5354E-02 4.4368E-02
1.5769E-01 1.5887E-01 2.8960E-01
Total charge density [el/Bohr^3]
, Maximum= 1.3993E+00 at reduced coord. 0.7250 0.4500 0.0078
, Minimum= 4.0881E-08 at reduced coord. 0.3750 0.1000 0.5313
ETOT 10 -77.994043259554 -5.984E-07 8.473E-06 1.703E-04 2.033E-05
7.807E-05
scprqt: <Vxc>= -1.5189378E-01 hartree
At SCF step 10 vres2 = 1.70E-04 < tolvrs= 1.00E-03 =>converged.
forstrnps : usepaw= 0
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15513507E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.15513507E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01241134E-07 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is t1xo_DS2_TIM3_DEN
ioarr: data written to disk file t1xo_DS2_TIM3_DEN
Unit cell characteristics :
acell= 6.0639308932E+00 6.0639308932E+00 1.9662526882E+01
rprim= 1.0000000000E+00 -2.7027656837E-33 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1230317691E-17 1.0605402120E-16 1.0000000000E+00
ucvol= 6.2615009042E+02 Bohr^3
lengths= 6.0639308932E+00 6.0639308932E+00 1.9662526882E+01 Bohr
angles (23,13,12)= 90.00000000 90.00000000 120.00000000 degrees
Cartesian coordinates (bohr)
3.03196544660925E+00 1.75050606677349E+00 6.13069474527252E-01
6.29899210895633E-16 3.50101213354698E+00 6.15838455620491E-01
Cartesian forces (hart/bohr); max,rms= 7.80705E-05 4.50741E-05 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 7.80705477800060E-05
0.00000000000000E+00 0.00000000000000E+00 -7.80705477800060E-05
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.1551E-04 < tolmxf= 5.0000E-04 ha/bohr (free
atoms)
From Broyden minimization, approx. inverse Hessian(ndim,ndim):
1
3.53505078809619E-02 1.76752539404810E-02 -1.01385241308230E-18
3.42132418834805E-54 9.02964495229874E-55 -4.46581856908167E-23
-1.05918698277473E-20 -1.05918698277535E-20 1.09273938864954E-21
6.19599896801893E-37 3.57726167208155E-37 7.92790107601634E-34
2
1.76752539404810E-02 3.53505078809619E-02 -1.01385241308230E-18
9.02964495229874E-55 -1.61539519788831E-54 -4.46581856908167E-23
-1.05918698277473E-20 -1.05918698277535E-20 1.09273938864954E-21
6.19599896801893E-37 3.57726167208155E-37 7.92790107601635E-34
3
-1.01385241308230E-18 -1.01385241308230E-18 2.58711524988650E-03
-4.46581856908320E-23 -4.46581856908320E-23 -1.65539245024449E-06
-4.32595527290802E-04 -4.32595527290804E-04 -1.01212015954076E-05
2.69556369624036E-20 1.55628442564214E-20 1.70844679945012E-19
4
3.42132418834805E-54 9.02964495229874E-55 -4.46581856908320E-23
3.53505078809619E-02 1.76752539404810E-02 -1.01385241308230E-18
1.05918698277473E-20 1.05918698277535E-20 -1.09273938864954E-21
-6.19599896801893E-37 -3.57726167208155E-37 -7.92790107601634E-34
5
9.02964495229874E-55 -1.61539519788831E-54 -4.46581856908320E-23
1.76752539404810E-02 3.53505078809619E-02 -1.01385241308230E-18
1.05918698277473E-20 1.05918698277535E-20 -1.09273938864954E-21
-6.19599896801893E-37 -3.57726167208155E-37 -7.92790107601635E-34
6
-4.46581856908167E-23 -4.46581856908167E-23 -1.65539245024449E-06
-1.01385241308230E-18 -1.01385241308230E-18 2.58711524988650E-03
4.32595527290551E-04 4.32595527290553E-04 1.01212015954035E-05
-2.69556369623884E-20 -1.55628442564127E-20 -1.70844679945028E-19
7
-1.05918698277473E-20 -1.05918698277473E-20 -4.32595527290802E-04
1.05918698277473E-20 1.05918698277473E-20 4.32595527290551E-04
1.58516611254092E-01 1.11816658230929E-01 2.55574070551832E-03
-7.01989561595870E-18 -4.05293862355688E-18 1.84042302555338E-16
8
-1.05918698277535E-20 -1.05918698277535E-20 -4.32595527290804E-04
1.05918698277535E-20 1.05918698277535E-20 4.32595527290553E-04
1.11816658230929E-01 1.58516611254090E-01 2.55574070551831E-03
-7.01989561595892E-18 -4.05293862355700E-18 1.84042302554556E-16
9
1.09273938864954E-21 1.09273938864954E-21 -1.01212015954076E-05
-1.09273938864954E-21 -1.09273938864954E-21 1.01212015954035E-05
2.55574070551832E-03 2.55574070551831E-03 4.65057139352957E-02
-1.12838430341140E-19 -6.51472981323964E-20 1.34452746317026E-17
10
6.19599896801893E-37 6.19599896801893E-37 2.69556369624036E-20
-6.19599896801893E-37 -6.19599896801893E-37 -2.69556369623884E-20
-7.01989561595870E-18 -7.01989561595892E-18 -1.12838430341140E-19
4.66999530231616E-02 2.50008216577955E-34 2.51434616860936E-32
11
3.57726167208155E-37 3.57726167208155E-37 1.55628442564214E-20
-3.57726167208155E-37 -3.57726167208155E-37 -1.55628442564127E-20
-4.05293862355688E-18 -4.05293862355700E-18 -6.51472981323964E-20
2.50008216577955E-34 4.66999530231616E-02 1.45165843727872E-32
12
7.92790107601634E-34 7.92790107601635E-34 1.70844679945012E-19
-7.92790107601634E-34 -7.92790107601635E-34 -1.70844679945028E-19
1.84042302555338E-16 1.84042302554556E-16 1.34452746317026E-17
2.51434616860936E-32 1.45165843727872E-32 4.66999530231616E-02
================================================================================
----iterations are completed or convergence reached----
outwf : write wavefunction to file t1xo_DS2_WFK
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15513507E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.15513507E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01241134E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3650E-02
GPa]
- sigma(1 1)= 3.39852415E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.39852415E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.97861649E-03 sigma(2 1)= 0.00000000E+00
gstate : exiting
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 6.1414587538E+00 6.1414587538E+00 1.9666682221E+01 Bohr
acell2 6.0639308932E+00 6.0639308932E+00 1.9662526882E+01 Bohr
amu 6.53900000E+01 1.59994000E+01
dilatmx1 1.00000000E+00
dilatmx2 1.05000000E+00
ecut 4.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -7.7993476465E+01
etotal2 -7.7994043260E+01
fcart1 0.0000000000E+00 0.0000000000E+00 2.9249659429E-04
0.0000000000E+00 0.0000000000E+00 -2.9249659429E-04
fcart2 0.0000000000E+00 0.0000000000E+00 7.8070547780E-05
0.0000000000E+00 0.0000000000E+00 -7.8070547780E-05
getwfk1 0
getwfk2 -1
getxred1 0
getxred2 -1
ionmov 3
iprcel 45
istwfk 0 0 0 0 0 0 6 0 0 0
0 0 0 0 0 0
jdtset 1 2
kpt 0.00000000E+00 7.14285714E-02 0.00000000E+00
0.00000000E+00 2.14285714E-01 0.00000000E+00
7.14285714E-02 1.42857143E-01 0.00000000E+00
0.00000000E+00 3.57142857E-01 0.00000000E+00
7.14285714E-02 2.85714286E-01 0.00000000E+00
1.42857143E-01 2.14285714E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
7.14285714E-02 4.28571429E-01 0.00000000E+00
1.42857143E-01 3.57142857E-01 0.00000000E+00
2.14285714E-01 2.85714286E-01 0.00000000E+00
7.14285714E-02 -4.28571429E-01 0.00000000E+00
2.14285714E-01 4.28571429E-01 0.00000000E+00
2.85714286E-01 3.57142857E-01 0.00000000E+00
7.14285714E-02 -2.85714286E-01 0.00000000E+00
2.14285714E-01 -4.28571429E-01 0.00000000E+00
7.14285714E-02 -1.42857143E-01 0.00000000E+00
kptrlen 4.29902113E+01
kptopt 1
kptrlatt 7 -7 0 7 7 0 0 0 1
P mkmem 16
natom 2
nband 15
ndtset 2
ngfft1 40 40 120
ngfft2 40 40 128
nkpt 16
nstep 600
nsym 6
ntime1 150
ntime2 200
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
optcell1 0
optcell2 2
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk -5.00000000E-01 5.00000000E-01 -4.27315706E-34
spgroup 156
strten1 6.6924091625E-05 6.6924091625E-05 -1.1096019926E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.1551350743E-06 1.1551350743E-06 1.0124113367E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1
tolmxf 5.00000000E-04
tolvrs 1.00000000E-03
typat 1 2
wtk 0.04082 0.04082 0.08163 0.04082 0.08163
0.08163
0.02041 0.08163 0.08163 0.08163 0.08163 0.08163
0.04082 0.08163 0.04082 0.04082
xangst1 1.6249600000E+00 9.3817109342E-01 3.2399540179E-01
4.8999254255E-16 1.8763421868E+00 3.2645209821E-01
xangst2 1.6044470116E+00 9.2632791404E-01 3.2442239320E-01
3.3332830611E-16 1.8526558281E+00 3.2588767489E-01
xcart1 3.0707293769E+00 1.7728864324E+00 6.1226257770E-01
9.2595171258E-16 3.5457728647E+00 6.1690506112E-01
xcart2 3.0319654466E+00 1.7505060668E+00 6.1306947453E-01
6.2989921090E-16 3.5010121335E+00 6.1583845562E-01
xred1 6.6666666667E-01 3.3333333333E-01 3.1131970854E-02
3.3333333333E-01 6.6666666667E-01 3.1368029146E-02
xred2 6.6666666667E-01 3.3333333333E-01 3.1179587354E-02
3.3333333333E-01 6.6666666667E-01 3.1320412646E-02
znucl 30.00000 8.00000
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 0 COMMENTs to log file.
Attachment:
t13.in
Description: Binary data
- [abinit-forum] RELAXATION, Enrico, 09/26/2008
- Re: [abinit-forum] RELAXATION, Anglade Pierre-Matthieu, 09/26/2008
- [abinit-forum] The Total Energy, sara yazdani, 09/26/2008
- Re: [abinit-forum] RELAXATION, ธนูสิทธิ์ บุรินทร์ประโคน, 09/27/2008
- [abinit-forum] nsppol and ixc, Eric Bousquet, 09/29/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] RELAXATION, Enrico Avenati, 09/26/2008
- Re: [abinit-forum] RELAXATION, Anglade Pierre-Matthieu, 09/26/2008
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