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abinit/tests/tutorespfn/TutoNLO/PART2-BERRY/alas_piezo_relaxedion.out

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Version 4.4.4 of ABINIT
(sequential version, prepared for a MacOSX computer)
Copyright (C) 1998-2004 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.
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
Starting date : Tue 3 May 2005.
- input file -> alas_piezo_relaxedion.in
- output file -> alas_piezo_relaxedion.out
- root for input files -> alasi_piezo
- root for output files -> alaso_piezo
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 28 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 28
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.009 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.412 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 126 mpssoang= 3 mpw = 193
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 126
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 4 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 3.746 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.857 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 2 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 126 mpssoang= 3 mpw = 193
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 126
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 4 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 3.746 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.857 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell1 7.5232751513E+00 7.5232751513E+00 7.5232751513E+00 Bohr
acell2 7.5608915271E+00 7.5233221717E+00 7.5233221717E+00 Bohr
acell3 7.4856587756E+00 7.5233221717E+00 7.5233221717E+00 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt -1
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 2
ixc 3
jdtset 1 2 3
kpt1 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt2 -8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 8.33333333E-02
-8.33333333E-02 0.00000000E+00 1.66666667E-01
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-4.16666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-2.50000000E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
-8.33333333E-02 0.00000000E+00 3.33333333E-01
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-1.66666667E-01 8.33333333E-02 1.66666667E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 8.33333333E-02
-4.16666667E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
-8.33333333E-02 0.00000000E+00 5.00000000E-01
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-3.33333333E-01 8.33333333E-02 1.66666667E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-1.66666667E-01 8.33333333E-02 3.33333333E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
-2.50000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 3.33333333E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.16666667E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
4.16666667E-01 8.33333333E-02 8.33333333E-02
5.00000000E-01 8.33333333E-02 1.66666667E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-3.33333333E-01 8.33333333E-02 3.33333333E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-1.66666667E-01 8.33333333E-02 5.00000000E-01
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
-4.16666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 2.50000000E-01
-2.50000000E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 4.16666667E-01
-8.33333333E-02 1.66666667E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt3 -8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 8.33333333E-02
-8.33333333E-02 0.00000000E+00 1.66666667E-01
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-4.16666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-2.50000000E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
-8.33333333E-02 0.00000000E+00 3.33333333E-01
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-1.66666667E-01 8.33333333E-02 1.66666667E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 8.33333333E-02
-4.16666667E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
-8.33333333E-02 0.00000000E+00 5.00000000E-01
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-3.33333333E-01 8.33333333E-02 1.66666667E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-1.66666667E-01 8.33333333E-02 3.33333333E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
-2.50000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 3.33333333E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.16666667E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
4.16666667E-01 8.33333333E-02 8.33333333E-02
5.00000000E-01 8.33333333E-02 1.66666667E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-3.33333333E-01 8.33333333E-02 3.33333333E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-1.66666667E-01 8.33333333E-02 5.00000000E-01
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
-4.16666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 2.50000000E-01
-2.50000000E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 4.16666667E-01
-8.33333333E-02 1.66666667E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.38371065E+01
kptopt 1
kptrlatt1 6 -6 6 -6 6 6 -6 -6 6
kptrlatt2 6 -6 6 6 6 -6 -6 6 6
kptrlatt3 6 -6 6 6 6 -6 -6 6 6
P mkmem1 28
P mkmem2 126
P mkmem3 126
natom 2
nband1 5
nband2 5
nband3 5
ndtset 3
ngfft 16 16 16
nkpt1 28
nkpt2 126
nkpt3 126
nstep 100
nsym1 24
nsym2 4
nsym3 4
ntime 100
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000
rprim1 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
rprim2 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710236181E-01 3.5355118091E-03 7.0710236181E-01
7.0710236181E-01 7.0710236181E-01 3.5355118091E-03
rprim3 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710236181E-01 -3.5355118091E-03 7.0710236181E-01
7.0710236181E-01 7.0710236181E-01 -3.5355118091E-03
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 5.00000000E-01 -5.00000000E-01 5.00000000E-01
shiftk3 5.00000000E-01 -5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 44
spgroup3 44
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1
symafm3 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
tnons1 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
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
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-13 Hartree
tolmxf 1.00000000E-05
typat 1 2
wtk1 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk2 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463
outvar1 : prtvol=0, do not print more k-points.
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4145853200E+00 1.4145853200E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4005098442E+00 1.4005098442E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6731788353E+00 2.6731788353E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6465800409E+00 2.6465800409E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps/13al.pspnc
- pspatm: opening atomic psp file ../../Psps/13al.pspnc
Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm: epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Psps/33as.pspnc
- pspatm: opening atomic psp file ../../Psps/33as.pspnc
Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm: epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.19418814E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
P newkpt: treating 5 bands with npw= 186 for ikpt= 2
P newkpt: treating 5 bands with npw= 180 for ikpt= 3
P newkpt: treating 5 bands with npw= 185 for ikpt= 4
P newkpt: treating 5 bands with npw= 182 for ikpt= 5
P newkpt: treating 5 bands with npw= 185 for ikpt= 6
P newkpt: treating 5 bands with npw= 184 for ikpt= 7
P newkpt: treating 5 bands with npw= 186 for ikpt= 8
P newkpt: treating 5 bands with npw= 188 for ikpt= 9
P newkpt: treating 5 bands with npw= 187 for ikpt= 10
P newkpt: treating 5 bands with npw= 187 for ikpt= 11
P newkpt: treating 5 bands with npw= 183 for ikpt= 12
P newkpt: treating 5 bands with npw= 186 for ikpt= 13
P newkpt: treating 5 bands with npw= 187 for ikpt= 14
P newkpt: treating 5 bands with npw= 190 for ikpt= 15
P newkpt: treating 5 bands with npw= 190 for ikpt= 16
P newkpt: treating 5 bands with npw= 190 for ikpt= 17
P newkpt: treating 5 bands with npw= 186 for ikpt= 18
P newkpt: treating 5 bands with npw= 178 for ikpt= 19
P newkpt: treating 5 bands with npw= 186 for ikpt= 20
P newkpt: treating 5 bands with npw= 186 for ikpt= 21
P newkpt: treating 5 bands with npw= 184 for ikpt= 22
P newkpt: treating 5 bands with npw= 192 for ikpt= 23
P newkpt: treating 5 bands with npw= 191 for ikpt= 24
P newkpt: treating 5 bands with npw= 190 for ikpt= 25
P newkpt: treating 5 bands with npw= 172 for ikpt= 26
P newkpt: treating 5 bands with npw= 180 for ikpt= 27
P newkpt: treating 5 bands with npw= 183 for ikpt= 28
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129883519633 -1.013E+01 1.003E-02 3.272E+00 0.000E+00 0.000E+00
ETOT 2 -10.136655419521 -6.772E-03 5.067E-05 1.113E-01 3.796E-29 3.796E-29
ETOT 3 -10.136855950066 -2.005E-04 1.770E-05 1.172E-02 4.745E-29 9.490E-30
ETOT 4 -10.136873197843 -1.725E-05 8.057E-07 6.788E-04 9.293E-30 5.932E-31
ETOT 5 -10.136871256840 1.941E-06 3.107E-08 2.695E-03 2.570E-30 2.373E-30
ETOT 6 -10.136873551510 -2.295E-06 6.371E-08 5.965E-04 2.422E-30 4.943E-32
ETOT 7 -10.136874063450 -5.119E-07 5.670E-08 1.695E-05 1.038E-30 9.886E-31
ETOT 8 -10.136874080584 -1.713E-08 8.506E-10 1.720E-06 9.392E-31 4.943E-32
ETOT 9 -10.136874081968 -1.385E-09 2.242E-10 2.206E-08 4.943E-32 0.000E+00
ETOT 10 -10.136874081981 -1.261E-11 6.963E-12 4.026E-09 6.179E-32 6.179E-32
ETOT 11 -10.136874081981 -4.992E-13 1.452E-12 2.484E-09 6.179E-32 0.000E+00
ETOT 12 -10.136874081983 -1.958E-12 1.110E-13 3.167E-10 0.000E+00 0.000E+00
ETOT 13 -10.136874081983 -1.599E-13 2.860E-14 8.981E-13 0.000E+00 0.000E+00
ETOT 14 -10.136874081983 -4.441E-14 1.405E-15 5.931E-14 0.000E+00 0.000E+00
ETOT 15 -10.136874081983 1.954E-14 2.551E-16 3.814E-14 0.000E+00 0.000E+00
At SCF step 15, etot is converged :
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.690893352E-03
Ionic phase -7.500000000E-01
Total phase -7.473091066E-01
Remapping in [-1,1] -7.473091066E-01
Polarization -1.524599424E-02 (a.u. of charge)/bohr^2
Polarization -8.722959403E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.690893352E-03
Ionic phase -7.500000000E-01
Total phase -7.473091066E-01
Remapping in [-1,1] -7.473091066E-01
Polarization -1.524599424E-02 (a.u. of charge)/bohr^2
Polarization -8.722959403E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.690893352E-03
Ionic phase -7.500000000E-01
Total phase -7.473091066E-01
Remapping in [-1,1] -7.473091066E-01
Polarization -1.524599424E-02 (a.u. of charge)/bohr^2
Polarization -8.722959403E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.950851268E-04 0.950851268E-04 0.950851268E-04
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.264068366E-01 -0.264068366E-01 -0.264068366E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.544027295E-02 0.544027295E-02 0.544027295E-02
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.151086089E+01 -0.151086089E+01 -0.151086089E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22041546E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22041546E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22041546E-09 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65987943812123E+00 2.65987943812123E+00 2.65987943812123E+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
At the end of Broyden step 0, total energy= -1.01368740819834E+01 Ha.
At Broyd/MD step 0, gradients are converged :
max grad (force/stress) = 0.0000E+00 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.2193E-18; max= 2.5508E-16
-0.0833 -0.1667 0.0000 1 2.55078E-16 kpt; spin; max resid(k); each band:
1.86E-19 8.73E-20 4.80E-22 2.47E-20 2.55E-16
-0.0833 -0.3333 0.0000 1 1.27603E-19 kpt; spin; max resid(k); each band:
1.24E-19 4.70E-20 3.16E-22 3.87E-20 1.28E-19
-0.1667 -0.2500 0.0000 1 4.47331E-18 kpt; spin; max resid(k); each band:
7.51E-20 6.70E-20 2.19E-20 2.51E-22 4.47E-18
-0.0833 -0.2500 0.0833 1 2.29545E-18 kpt; spin; max resid(k); each band:
1.12E-19 6.11E-20 3.37E-20 1.63E-20 2.30E-18
-0.0833 0.5000 0.0000 1 7.58777E-19 kpt; spin; max resid(k); each band:
9.06E-20 1.44E-20 3.45E-20 3.57E-22 7.59E-19
-0.1667 -0.4167 0.0000 1 1.22346E-19 kpt; spin; max resid(k); each band:
8.20E-20 3.83E-20 5.00E-20 2.16E-22 1.22E-19
-0.0833 -0.4167 0.0833 1 1.19932E-18 kpt; spin; max resid(k); each band:
8.82E-20 2.36E-20 4.76E-20 1.01E-20 1.20E-18
-0.2500 -0.3333 0.0000 1 7.07415E-19 kpt; spin; max resid(k); each band:
7.24E-20 5.89E-20 1.99E-20 4.43E-21 7.07E-19
-0.1667 -0.3333 0.0833 1 1.20337E-18 kpt; spin; max resid(k); each band:
7.63E-20 5.07E-20 3.72E-20 2.29E-20 1.20E-18
-0.0833 -0.3333 0.1667 1 1.98738E-17 kpt; spin; max resid(k); each band:
6.57E-20 3.69E-20 5.80E-20 2.73E-20 1.99E-17
-0.0833 0.3333 0.0000 1 1.16402E-19 kpt; spin; max resid(k); each band:
1.13E-19 3.66E-20 2.93E-20 2.89E-22 1.16E-19
-0.1667 0.4167 0.0000 1 2.01963E-19 kpt; spin; max resid(k); each band:
6.25E-20 1.72E-20 4.82E-20 2.35E-22 2.02E-19
-0.2500 0.5000 0.0000 1 9.73702E-20 kpt; spin; max resid(k); each band:
5.28E-20 2.61E-20 4.80E-20 4.32E-21 9.74E-20
-0.1667 0.5000 0.0833 1 5.03707E-19 kpt; spin; max resid(k); each band:
4.72E-20 1.70E-20 5.41E-20 2.38E-20 5.04E-19
-0.3333 -0.4167 0.0000 1 4.32249E-19 kpt; spin; max resid(k); each band:
6.33E-20 3.70E-20 2.23E-20 3.84E-21 4.32E-19
-0.2500 -0.4167 0.0833 1 5.36374E-19 kpt; spin; max resid(k); each band:
5.84E-20 3.37E-20 3.80E-20 3.10E-20 5.36E-19
-0.1667 -0.4167 0.1667 1 1.56752E-17 kpt; spin; max resid(k); each band:
3.24E-20 2.20E-20 7.27E-20 8.32E-20 1.57E-17
-0.0833 -0.4167 0.2500 1 1.16459E-19 kpt; spin; max resid(k); each band:
3.08E-20 1.12E-20 5.75E-20 2.97E-20 1.16E-19
-0.0833 0.1667 0.0000 1 2.24425E-19 kpt; spin; max resid(k); each band:
1.63E-19 6.84E-20 1.72E-20 2.44E-22 2.24E-19
-0.1667 0.2500 0.0000 1 2.39757E-19 kpt; spin; max resid(k); each band:
1.04E-19 5.00E-20 3.74E-20 1.49E-22 2.40E-19
-0.2500 0.3333 0.0000 1 8.55430E-20 kpt; spin; max resid(k); each band:
4.76E-20 2.37E-20 5.42E-20 1.54E-22 8.55E-20
-0.3333 0.4167 0.0000 1 9.63637E-20 kpt; spin; max resid(k); each band:
3.19E-20 1.04E-20 5.05E-20 4.16E-21 9.64E-20
-0.4167 0.5000 0.0000 1 2.56687E-19 kpt; spin; max resid(k); each band:
4.83E-20 1.47E-20 2.92E-20 3.55E-21 2.57E-19
-0.3333 0.5000 0.0833 1 3.56581E-19 kpt; spin; max resid(k); each band:
3.66E-20 1.12E-20 4.14E-20 3.58E-20 3.57E-19
-0.2500 0.5000 0.1667 1 6.07268E-19 kpt; spin; max resid(k); each band:
1.95E-20 7.23E-21 5.21E-20 9.50E-20 6.07E-19
-0.0833 0.0000 0.0000 1 3.21640E-19 kpt; spin; max resid(k); each band:
2.29E-19 7.63E-20 5.51E-22 5.51E-22 3.22E-19
-0.2500 0.0000 0.0000 1 1.44672E-19 kpt; spin; max resid(k); each band:
1.45E-19 5.33E-20 3.65E-22 3.65E-22 1.04E-19
-0.4167 0.0000 0.0000 1 1.04869E-19 kpt; spin; max resid(k); each band:
1.05E-19 2.37E-20 4.16E-22 4.16E-22 8.88E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212926 1.40754758212926 1.40754758212926
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.523275151300 7.523275151300 7.523275151300 bohr
= 3.981145760646 3.981145760646 3.981145760646 angstroms
Fermi (or HOMO) energy (hartree) = 0.08156 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01762 0.06564 0.06948 0.20102
kpt# 2, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32326 -0.07050 0.05063 0.05092 0.18462
kpt# 3, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33400 -0.02222 0.04388 0.04466 0.19101
kpt# 4, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32827 -0.04575 0.02616 0.05995 0.20900
kpt# 5, nband= 5, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12079 0.03562 0.04859 0.17433
kpt# 6, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30853 -0.09153 0.01577 0.03525 0.18673
kpt# 7, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10811 0.01133 0.04368 0.19729
kpt# 8, nband= 5, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31627 -0.06011 0.01977 0.02586 0.16735
kpt# 9, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07372 0.00394 0.03296 0.19355
kpt# 10, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08989 -0.01740 0.04106 0.21652
kpt# 11, nband= 5, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09375 0.03412 0.05970 0.18021
kpt# 12, nband= 5, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29714 -0.11523 -0.00240 0.04239 0.19013
kpt# 13, nband= 5, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29383 -0.10390 -0.01892 0.02360 0.17003
kpt# 14, nband= 5, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29281 -0.11113 -0.01774 0.02617 0.19722
kpt# 15, nband= 5, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29724 -0.09279 0.00222 0.01232 0.14832
kpt# 16, nband= 5, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29484 -0.09615 -0.01450 0.01096 0.17484
kpt# 17, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10138 -0.03158 0.01140 0.22109
kpt# 18, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28695 -0.10552 -0.04292 0.01750 0.18921
kpt# 19, nband= 5, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34057 -0.01371 0.04954 0.07682 0.19660
kpt# 20, nband= 5, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31770 -0.07064 0.00295 0.06183 0.20873
kpt# 21, nband= 5, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29495 -0.10120 -0.03481 0.03870 0.18747
kpt# 22, nband= 5, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10809 -0.04158 0.01742 0.15932
kpt# 23, nband= 5, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28358 -0.11356 -0.00688 0.00530 0.13747
kpt# 24, nband= 5, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28300 -0.10991 -0.02578 -0.00008 0.16431
kpt# 25, nband= 5, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10568 -0.03827 -0.00985 0.21376
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-0.35386 0.05468 0.08156 0.08156 0.17536
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.33453 -0.04252 0.06632 0.06632 0.17393
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord)
-0.30798 -0.11299 0.05507 0.05507 0.15849
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0226E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2728E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
, next max= 9.2728E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94468975011845E+00
Hartree energy = 8.04683837159158E-01
XC energy =-4.34458395967064E+00
Ewald energy =-8.45636963097708E+00
PspCore energy = 7.28732306522865E-01
Loc. psp. energy=-2.41951863675577E+00
NL psp energy= 6.05492251619639E-01
>>>>>>>>> Etotal=-1.01368740819834E+01
Other information on the energy :
Total energy(eV)=-2.75838378272935E+02 ; Band energy (Ha)= -7.1631430698E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22041546E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22041546E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22041546E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.5906E-05 GPa]
- sigma(1 1)= -3.59058577E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.59058577E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.59058577E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3463577 5.3463577 G(1)= -0.0939892 0.0935216 0.0935216
R(2)= 5.3197589 0.0265988 5.3197589 G(2)= 0.0939892 -0.0944615 0.0944615
R(3)= 5.3197589 5.3197589 0.0265988 G(3)= 0.0939892 0.0944615 -0.0944615
Unit cell volume ucvol= 3.0108906E+02 bohr^3
Angles (23,13,12)= 5.96690667E+01 5.98346712E+01 5.98346712E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.00220
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 172 for ikpt= 1
P newkpt: treating 5 bands with npw= 183 for ikpt= 2
P newkpt: treating 5 bands with npw= 180 for ikpt= 3
P newkpt: treating 5 bands with npw= 178 for ikpt= 4
P newkpt: treating 5 bands with npw= 174 for ikpt= 5
P newkpt: treating 5 bands with npw= 183 for ikpt= 6
P newkpt: treating 5 bands with npw= 187 for ikpt= 7
P newkpt: treating 5 bands with npw= 186 for ikpt= 8
P newkpt: treating 5 bands with npw= 185 for ikpt= 9
P newkpt: treating 5 bands with npw= 186 for ikpt= 10
P newkpt: treating 5 bands with npw= 186 for ikpt= 11
P newkpt: treating 5 bands with npw= 186 for ikpt= 12
P newkpt: treating 5 bands with npw= 184 for ikpt= 13
P newkpt: treating 5 bands with npw= 182 for ikpt= 14
P newkpt: treating 5 bands with npw= 180 for ikpt= 15
P newkpt: treating 5 bands with npw= 183 for ikpt= 16
P newkpt: treating 5 bands with npw= 185 for ikpt= 17
P newkpt: treating 5 bands with npw= 186 for ikpt= 18
P newkpt: treating 5 bands with npw= 183 for ikpt= 19
P newkpt: treating 5 bands with npw= 182 for ikpt= 20
P newkpt: treating 5 bands with npw= 182 for ikpt= 21
P newkpt: treating 5 bands with npw= 184 for ikpt= 22
P newkpt: treating 5 bands with npw= 186 for ikpt= 23
P newkpt: treating 5 bands with npw= 187 for ikpt= 24
P newkpt: treating 5 bands with npw= 185 for ikpt= 25
P newkpt: treating 5 bands with npw= 189 for ikpt= 26
P newkpt: treating 5 bands with npw= 187 for ikpt= 27
P newkpt: treating 5 bands with npw= 187 for ikpt= 28
P newkpt: treating 5 bands with npw= 186 for ikpt= 29
P newkpt: treating 5 bands with npw= 186 for ikpt= 30
P newkpt: treating 5 bands with npw= 187 for ikpt= 31
P newkpt: treating 5 bands with npw= 187 for ikpt= 32
P newkpt: treating 5 bands with npw= 188 for ikpt= 33
P newkpt: treating 5 bands with npw= 184 for ikpt= 34
P newkpt: treating 5 bands with npw= 187 for ikpt= 35
P newkpt: treating 5 bands with npw= 187 for ikpt= 36
P newkpt: treating 5 bands with npw= 186 for ikpt= 37
P newkpt: treating 5 bands with npw= 187 for ikpt= 38
P newkpt: treating 5 bands with npw= 182 for ikpt= 39
P newkpt: treating 5 bands with npw= 188 for ikpt= 40
P newkpt: treating 5 bands with npw= 186 for ikpt= 41
P newkpt: treating 5 bands with npw= 188 for ikpt= 42
P newkpt: treating 5 bands with npw= 187 for ikpt= 43
P newkpt: treating 5 bands with npw= 185 for ikpt= 44
P newkpt: treating 5 bands with npw= 183 for ikpt= 45
P newkpt: treating 5 bands with npw= 187 for ikpt= 46
P newkpt: treating 5 bands with npw= 190 for ikpt= 47
P newkpt: treating 5 bands with npw= 191 for ikpt= 48
P newkpt: treating 5 bands with npw= 187 for ikpt= 49
P newkpt: treating 5 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.102 186.061
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129500868991 -1.013E+01 1.221E-02 3.299E+00 5.549E-04 5.549E-04
ETOT 2 -10.136596454566 -7.096E-03 7.685E-05 1.200E-01 1.019E-03 1.574E-03
ETOT 3 -10.136670393489 -7.394E-05 1.392E-05 1.041E-01 7.471E-05 1.499E-03
ETOT 4 -10.136823041406 -1.526E-04 1.044E-05 9.522E-03 8.340E-05 1.583E-03
ETOT 5 -10.136833509907 -1.047E-05 5.423E-07 7.634E-04 2.609E-06 1.585E-03
ETOT 6 -10.136834103995 -5.941E-07 1.121E-07 1.048E-04 2.724E-06 1.588E-03
ETOT 7 -10.136834129844 -2.585E-08 1.793E-08 5.294E-05 5.936E-07 1.588E-03
ETOT 8 -10.136834192286 -6.244E-08 5.551E-09 3.895E-06 1.639E-06 1.587E-03
ETOT 9 -10.136834198202 -5.916E-09 8.031E-10 1.840E-08 3.541E-07 1.587E-03
ETOT 10 -10.136834198206 -4.267E-12 4.904E-11 1.022E-08 1.486E-08 1.587E-03
ETOT 11 -10.136834198213 -6.455E-12 1.054E-11 1.093E-09 6.009E-09 1.587E-03
ETOT 12 -10.136834198213 -8.065E-13 5.168E-13 2.500E-11 6.734E-10 1.587E-03
ETOT 13 -10.136834198214 -1.243E-14 1.677E-13 4.833E-12 3.193E-10 1.587E-03
ETOT 14 -10.136834198213 1.599E-14 5.851E-15 6.129E-13 2.115E-10 1.587E-03
At SCF step 14, etot is converged :
for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01559 0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 6.110110847E-03
Ionic phase -7.500000000E-01
Total phase -7.438898892E-01
Remapping in [-1,1] -7.438898892E-01
Polarization -1.522707995E-02 (a.u. of charge)/bohr^2
Polarization -8.712137635E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01574 0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.249436496E-04
Ionic phase -7.500000000E-01
Total phase -7.507249436E-01
Remapping in [-1,1] -7.507249436E-01
Polarization -1.526488296E-02 (a.u. of charge)/bohr^2
Polarization -8.733766536E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01574 -0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.249436496E-04
Ionic phase -7.500000000E-01
Total phase -7.507249436E-01
Remapping in [-1,1] -7.507249436E-01
Polarization -1.526488296E-02 (a.u. of charge)/bohr^2
Polarization -8.733766536E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.256171736E-04 0.956229680E-04 0.956229680E-04
Ionic: -0.265025843E-01 -0.266350973E-01 -0.266350973E-01
Total: -0.265282015E-01 -0.265394743E-01 -0.265394743E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.146568051E-02 0.547104541E-02 0.547104541E-02
Ionic: -0.151633907E+01 -0.152392076E+01 -0.152392076E+01
Total: -0.151780475E+01 -0.151844972E+01 -0.151844972E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.91930750E-07 sigma(3 2)= 2.64810305E-05
sigma(2 2)= -4.24428710E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.24428710E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65987943812123E+00 2.67317883531183E+00 2.67317883531183E+00
Cartesian forces (hart/bohr); max,rms= 1.58716E-03 9.16350E-04 (free atoms)
1.58716498569134E-03 3.04823816734313E-20 -3.04823816734313E-20
-1.58716498569134E-03 -3.04823816734313E-20 3.04823816734313E-20
At the end of Broyden step 0, total energy= -1.01368341982135E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136838513587 -1.014E+01 3.115E-09 1.158E-04 1.707E-04 1.416E-03
ETOT 2 -10.136838726885 -2.133E-07 3.168E-10 8.083E-06 1.572E-04 1.259E-03
ETOT 3 -10.136838741400 -1.452E-08 7.763E-10 2.244E-06 3.221E-05 1.291E-03
ETOT 4 -10.136838744960 -3.560E-09 2.161E-10 1.944E-07 1.325E-05 1.278E-03
ETOT 5 -10.136838745265 -3.049E-10 2.138E-11 2.308E-08 2.925E-07 1.278E-03
ETOT 6 -10.136838745278 -1.300E-11 1.250E-12 2.168E-08 4.169E-08 1.278E-03
ETOT 7 -10.136838745306 -2.784E-11 1.158E-12 3.940E-09 1.117E-07 1.278E-03
ETOT 8 -10.136838745312 -6.301E-12 6.395E-13 1.225E-10 9.465E-08 1.278E-03
ETOT 9 -10.136838745312 -8.527E-14 1.315E-14 7.186E-11 8.377E-09 1.278E-03
ETOT 10 -10.136838745312 -1.368E-13 9.789E-15 1.319E-11 6.077E-09 1.278E-03
ETOT 11 -10.136838745312 2.309E-14 4.455E-15 1.634E-13 1.236E-09 1.278E-03
ETOT 12 -10.136838745312 -4.086E-14 5.782E-17 2.238E-14 1.314E-10 1.278E-03
At SCF step 12, etot is converged :
for the second time, diff in etot= 4.086E-14 < toldfe= 1.000E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01559 0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 5.176527097E-03
Ionic phase -7.497016475E-01
Total phase -7.445251204E-01
Remapping in [-1,1] -7.445251204E-01
Polarization -1.524008284E-02 (a.u. of charge)/bohr^2
Polarization -8.719577206E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01574 0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.078089960E-04
Ionic phase -7.502983525E-01
Total phase -7.500905435E-01
Remapping in [-1,1] -7.500905435E-01
Polarization -1.525198337E-02 (a.u. of charge)/bohr^2
Polarization -8.726386066E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01574 -0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.078089960E-04
Ionic phase -7.502983525E-01
Total phase -7.500905435E-01
Remapping in [-1,1] -7.500905435E-01
Polarization -1.525198337E-02 (a.u. of charge)/bohr^2
Polarization -8.726386066E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.734330059E-05 0.956082103E-04 0.956082103E-04
Ionic: -0.265131272E-01 -0.266350973E-01 -0.266350973E-01
Total: -0.265057838E-01 -0.265394890E-01 -0.265394890E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.420145199E-03 0.547020105E-02 0.547020105E-02
Ionic: -0.151694227E+01 -0.152392076E+01 -0.152392076E+01
Total: -0.151652213E+01 -0.151845056E+01 -0.151845056E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.24724040E-07 sigma(3 2)= 2.48074882E-05
sigma(2 2)= -3.55329317E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.55329317E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.58716533852964E-03 9.39170447549167E-21 -1.31492226554663E-20
2.65829227348837E+00 2.67317883531183E+00 2.67317883531183E+00
Cartesian forces (hart/bohr); max,rms= 1.27776E-03 7.37713E-04 (free atoms)
1.27775564035403E-03 -2.09805519604961E-20 2.09805519604961E-20
-1.27775564035403E-03 2.09805519604961E-20 -2.09805519604961E-20
At the end of Broyden step 1, total energy= -1.01368387453122E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136843173048 -1.014E+01 5.487E-08 1.972E-03 7.052E-04 5.726E-04
ETOT 2 -10.136846972516 -3.799E-06 4.328E-09 6.635E-05 5.931E-04 2.055E-05
ETOT 3 -10.136847054692 -8.218E-08 4.498E-09 3.807E-05 7.750E-05 5.696E-05
ETOT 4 -10.136847115600 -6.091E-08 2.491E-09 3.375E-06 5.019E-05 6.770E-06
ETOT 5 -10.136847120506 -4.906E-09 2.688E-10 3.617E-07 5.301E-06 1.470E-06
ETOT 6 -10.136847121030 -5.240E-10 3.616E-11 5.594E-08 8.933E-07 5.762E-07
ETOT 7 -10.136847121111 -8.119E-11 6.670E-12 8.475E-09 2.824E-07 2.938E-07
ETOT 8 -10.136847121124 -1.229E-11 1.004E-12 1.493E-09 6.588E-08 2.279E-07
ETOT 9 -10.136847121126 -2.155E-12 2.246E-13 2.601E-10 2.553E-08 2.024E-07
ETOT 10 -10.136847121126 -3.517E-13 3.454E-14 4.753E-11 7.429E-09 1.950E-07
ETOT 11 -10.136847121126 -7.816E-14 9.090E-15 8.642E-12 3.146E-09 1.918E-07
ETOT 12 -10.136847121126 -1.954E-14 1.169E-15 1.594E-12 1.084E-09 1.907E-07
At SCF step 12, etot is converged :
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01559 0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.321999784E-03
Ionic phase -7.484695533E-01
Total phase -7.471475535E-01
Remapping in [-1,1] -7.471475535E-01
Polarization -1.529376282E-02 (a.u. of charge)/bohr^2
Polarization -8.750290083E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01574 0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 4.060145179E-03
Ionic phase -7.515304467E-01
Total phase -7.474703015E-01
Remapping in [-1,1] -7.474703015E-01
Polarization -1.519870462E-02 (a.u. of charge)/bohr^2
Polarization -8.695902755E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01574 -0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 4.060145179E-03
Ionic phase -7.515304467E-01
Total phase -7.474703015E-01
Remapping in [-1,1] -7.474703015E-01
Polarization -1.519870462E-02 (a.u. of charge)/bohr^2
Polarization -8.695902755E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.143472453E-03 0.955693030E-04 0.955693030E-04
Ionic: -0.265566654E-01 -0.266350973E-01 -0.266350973E-01
Total: -0.264131929E-01 -0.265395280E-01 -0.265395280E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.820874235E-02 0.546797498E-02 0.546797498E-02
Ionic: -0.151943330E+01 -0.152392076E+01 -0.152392076E+01
Total: -0.151122456E+01 -0.151845279E+01 -0.151845279E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.90091558E-08 sigma(3 2)= 1.78984079E-05
sigma(2 2)= -1.54226322E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.54226322E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
8.14162062677122E-03 -5.61636472547250E-19 -9.03401140620771E-19
2.65173782277102E+00 2.67317883531183E+00 2.67317883531183E+00
Cartesian forces (hart/bohr); max,rms= 1.90730E-07 1.10118E-07 (free atoms)
1.90729963787279E-07 2.58889431247059E-24 -2.58889431247059E-24
-1.90729963787279E-07 -2.58889431247059E-24 2.58889431247059E-24
At the end of Broyden step 2, total energy= -1.01368471211262E+01 Ha.
At Broyd/MD step 2, gradients are converged :
max grad (force/stress) = 1.9073E-07 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.9348E-16; max= 1.1692E-15
-0.0833 0.0000 0.0000 1 2.40547E-16 kpt; spin; max resid(k); each band:
2.41E-16 1.86E-16 1.34E-16 7.96E-19 5.40E-17
-0.2500 0.0000 0.0000 1 2.60137E-16 kpt; spin; max resid(k); each band:
2.60E-16 1.60E-16 1.46E-16 5.18E-19 9.09E-17
-0.1667 0.0000 0.0833 1 2.68188E-16 kpt; spin; max resid(k); each band:
2.68E-16 1.08E-16 1.38E-16 1.61E-16 1.36E-16
-0.0833 0.0000 0.1667 1 3.32119E-16 kpt; spin; max resid(k); each band:
2.36E-16 1.36E-16 3.32E-16 1.61E-16 1.55E-16
-0.0833 0.0833 0.0833 1 6.06748E-16 kpt; spin; max resid(k); each band:
2.57E-16 9.85E-17 4.85E-18 1.91E-16 6.07E-16
-0.4167 0.0000 0.0000 1 2.05903E-16 kpt; spin; max resid(k); each band:
2.06E-16 1.27E-16 1.55E-16 3.62E-18 8.80E-17
-0.3333 0.0000 0.0833 1 2.26037E-16 kpt; spin; max resid(k); each band:
2.26E-16 1.21E-16 1.08E-16 1.77E-16 1.12E-16
-0.2500 0.0000 0.1667 1 2.24113E-16 kpt; spin; max resid(k); each band:
2.24E-16 8.61E-17 1.52E-16 1.74E-16 1.15E-16
-0.1667 0.0000 0.2500 1 3.03915E-16 kpt; spin; max resid(k); each band:
2.09E-16 1.29E-16 3.04E-16 1.75E-16 1.12E-16
-0.0833 0.0000 0.3333 1 3.37077E-16 kpt; spin; max resid(k); each band:
2.26E-16 1.58E-16 3.37E-16 1.73E-16 7.03E-17
-0.2500 0.0833 0.0833 1 2.29434E-16 kpt; spin; max resid(k); each band:
2.29E-16 1.04E-16 1.19E-16 5.01E-18 1.19E-16
-0.1667 0.0833 0.1667 1 4.68635E-16 kpt; spin; max resid(k); each band:
2.24E-16 8.73E-17 1.86E-16 1.74E-16 4.69E-16
-0.0833 0.0833 0.2500 1 3.07786E-16 kpt; spin; max resid(k); each band:
2.28E-16 1.99E-16 3.08E-16 1.95E-16 1.95E-16
-0.0833 0.1667 0.1667 1 3.21158E-16 kpt; spin; max resid(k); each band:
2.29E-16 1.78E-16 3.21E-16 5.39E-18 5.75E-17
0.5000 0.0000 0.0833 1 1.92255E-16 kpt; spin; max resid(k); each band:
1.92E-16 1.20E-16 1.09E-16 1.79E-16 1.11E-16
-0.4167 0.0000 0.1667 1 1.83365E-16 kpt; spin; max resid(k); each band:
1.77E-16 1.15E-16 1.10E-16 1.83E-16 8.52E-17
-0.3333 0.0000 0.2500 1 1.84916E-16 kpt; spin; max resid(k); each band:
1.72E-16 1.31E-16 1.56E-16 1.85E-16 4.25E-17
-0.2500 0.0000 0.3333 1 2.69629E-16 kpt; spin; max resid(k); each band:
1.83E-16 1.67E-16 2.70E-16 1.80E-16 3.69E-17
-0.1667 0.0000 0.4167 1 2.81043E-16 kpt; spin; max resid(k); each band:
1.97E-16 1.52E-16 2.81E-16 1.80E-16 6.46E-17
-0.0833 0.0000 0.5000 1 3.33212E-16 kpt; spin; max resid(k); each band:
2.18E-16 1.62E-16 3.33E-16 1.78E-16 7.04E-17
-0.4167 0.0833 0.0833 1 1.74803E-16 kpt; spin; max resid(k); each band:
1.75E-16 1.09E-16 1.42E-16 4.68E-19 1.07E-16
-0.3333 0.0833 0.1667 1 2.06395E-16 kpt; spin; max resid(k); each band:
1.73E-16 9.68E-17 1.57E-16 1.40E-16 2.06E-16
-0.2500 0.0833 0.2500 1 1.89161E-16 kpt; spin; max resid(k); each band:
1.85E-16 9.13E-17 1.89E-16 1.80E-16 1.87E-16
-0.1667 0.0833 0.3333 1 4.01206E-16 kpt; spin; max resid(k); each band:
1.86E-16 1.80E-16 2.58E-16 1.94E-16 4.01E-16
-0.0833 0.0833 0.4167 1 2.42840E-16 kpt; spin; max resid(k); each band:
2.11E-16 1.82E-16 1.63E-16 2.43E-16 1.40E-16
-0.2500 0.1667 0.1667 1 1.59375E-16 kpt; spin; max resid(k); each band:
1.59E-16 8.04E-17 1.20E-16 5.60E-18 5.10E-17
-0.1667 0.1667 0.2500 1 2.55471E-16 kpt; spin; max resid(k); each band:
1.81E-16 1.39E-16 2.55E-16 1.56E-16 5.94E-17
-0.0833 0.1667 0.3333 1 2.83257E-16 kpt; spin; max resid(k); each band:
2.09E-16 2.83E-16 2.22E-16 2.62E-16 6.98E-17
-0.0833 0.2500 0.2500 1 4.43430E-16 kpt; spin; max resid(k); each band:
2.04E-16 2.87E-16 4.43E-16 5.61E-18 5.24E-17
0.3333 0.0000 0.0833 1 2.50833E-16 kpt; spin; max resid(k); each band:
2.51E-16 1.81E-16 1.57E-16 1.28E-17 1.10E-16
0.4167 0.0000 0.1667 1 2.24729E-16 kpt; spin; max resid(k); each band:
2.25E-16 1.93E-16 9.57E-17 1.82E-16 7.57E-17
0.5000 0.0000 0.2500 1 2.30233E-16 kpt; spin; max resid(k); each band:
1.89E-16 2.30E-16 1.03E-16 1.86E-16 5.35E-17
-0.4167 0.0000 0.3333 1 2.93648E-16 kpt; spin; max resid(k); each band:
1.70E-16 2.94E-16 1.35E-16 1.87E-16 4.22E-17
-0.3333 0.0000 0.4167 1 2.53549E-16 kpt; spin; max resid(k); each band:
1.73E-16 2.54E-16 1.54E-16 1.88E-16 3.51E-17
-0.2500 0.0000 0.5000 1 1.89619E-16 kpt; spin; max resid(k); each band:
1.90E-16 1.59E-16 1.70E-16 1.87E-16 3.68E-17
-0.1667 0.0000 -0.4167 1 2.23257E-16 kpt; spin; max resid(k); each band:
2.10E-16 1.25E-16 2.23E-16 1.81E-16 6.08E-17
-0.0833 0.0000 -0.3333 1 4.84227E-16 kpt; spin; max resid(k); each band:
2.28E-16 1.27E-16 4.84E-16 1.75E-16 9.21E-17
0.4167 0.0833 0.0833 1 2.18575E-16 kpt; spin; max resid(k); each band:
2.19E-16 1.86E-16 1.67E-16 7.16E-19 9.31E-17
0.5000 0.0833 0.1667 1 1.98266E-16 kpt; spin; max resid(k); each band:
1.95E-16 1.80E-16 1.60E-16 4.36E-17 1.98E-16
-0.4167 0.0833 0.2500 1 1.76990E-16 kpt; spin; max resid(k); each band:
1.74E-16 1.77E-16 1.58E-16 1.47E-16 7.09E-17
-0.3333 0.0833 0.3333 1 2.25358E-16 kpt; spin; max resid(k); each band:
1.63E-16 2.25E-16 1.81E-16 1.83E-16 5.25E-17
-0.2500 0.0833 0.4167 1 2.28925E-16 kpt; spin; max resid(k); each band:
1.73E-16 2.29E-16 1.87E-16 1.87E-16 5.22E-17
-0.1667 0.0833 0.5000 1 2.18962E-16 kpt; spin; max resid(k); each band:
1.90E-16 1.55E-16 1.10E-16 2.19E-16 7.54E-17
-0.0833 0.0833 -0.4167 1 4.39907E-16 kpt; spin; max resid(k); each band:
2.09E-16 1.38E-16 1.77E-16 4.40E-16 1.55E-16
-0.4167 0.1667 0.1667 1 1.49870E-16 kpt; spin; max resid(k); each band:
1.41E-16 1.50E-16 1.45E-16 3.90E-19 5.25E-17
-0.3333 0.1667 0.2500 1 1.51987E-16 kpt; spin; max resid(k); each band:
1.25E-16 1.35E-16 1.52E-16 4.81E-17 5.46E-17
-0.2500 0.1667 0.3333 1 2.81493E-16 kpt; spin; max resid(k); each band:
1.38E-16 1.97E-16 2.41E-16 1.44E-16 2.81E-16
-0.1667 0.1667 0.4167 1 3.03521E-16 kpt; spin; max resid(k); each band:
1.69E-16 3.04E-16 1.85E-16 2.14E-16 1.68E-16
-0.0833 0.1667 0.5000 1 4.57782E-16 kpt; spin; max resid(k); each band:
1.93E-16 2.15E-16 1.65E-16 4.58E-16 5.92E-17
-0.2500 0.2500 0.2500 1 1.74543E-16 kpt; spin; max resid(k); each band:
1.25E-16 1.34E-16 1.75E-16 5.72E-18 2.61E-17
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
-0.000765224592 0.000765224592 0.000765224592
0.250765224096 0.249234775904 0.249234775904
rms dE/dt= 8.2845E-07; max dE/dt= 1.0176E-06; dE/dt below (all hartree)
1 0.000000000000 -0.000001011719 -0.000001011719
2 0.000000000000 0.000001017556 0.000001017556
cartesian coordinates (angstrom) at end:
1 0.00430836009467 0.00000000000000 0.00000000000000
2 1.40323922482683 1.41458532003991 1.41458532003991
cartesian forces (hartree/bohr) at end:
1 0.00000019072996 0.00000000000000 0.00000000000000
2 -0.00000019072996 0.00000000000000 0.00000000000000
frms,max,avg= 1.1011800E-07 1.9072996E-07 -5.486E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000980772844 0.00000000000000 0.00000000000000
2 -0.00000980772844 0.00000000000000 0.00000000000000
frms,max,avg= 5.6624947E-06 9.8077284E-06 -2.821E-08 0.000E+00 0.000E+00 e/A
length scales= 7.560891527093 7.523322171659 7.523322171659 bohr
= 4.001051489469 3.981170642749 3.981170642749 angstroms
Fermi (or HOMO) energy (hartree) = 0.08320 Average Vxc (hartree)= -0.34401
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 5, wtk= 0.00463, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-0.35386 0.05359 0.08113 0.08320 0.17586
kpt# 2, nband= 5, wtk= 0.00463, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.33473 -0.04344 0.06629 0.06794 0.17525
kpt# 3, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0000 0.0833 (reduced coord)
-0.34063 -0.01449 0.05051 0.07700 0.19738
kpt# 4, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.1667 (reduced coord)
-0.34049 -0.01294 0.04862 0.07668 0.19566
kpt# 5, nband= 5, wtk= 0.00463, kpt= -0.0833 0.0833 0.0833 (reduced coord)
-0.34710 0.01689 0.06745 0.06871 0.20209
kpt# 6, nband= 5, wtk= 0.00463, kpt= -0.4167 0.0000 0.0000 (reduced coord)
-0.30847 -0.11354 0.05533 0.05664 0.16001
kpt# 7, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0000 0.0833 (reduced coord)
-0.31446 -0.09444 0.03538 0.06016 0.18155
kpt# 8, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.1667 (reduced coord)
-0.31780 -0.07116 0.00371 0.06200 0.20936
kpt# 9, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0000 0.2500 (reduced coord)
-0.31758 -0.07011 0.00225 0.06167 0.20803
kpt# 10, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.3333 (reduced coord)
-0.31379 -0.09304 0.03289 0.05928 0.17885
kpt# 11, nband= 5, wtk= 0.00463, kpt= -0.2500 0.0833 0.0833 (reduced coord)
-0.32346 -0.07142 0.05125 0.05243 0.18602
kpt# 12, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0833 0.1667 (reduced coord)
-0.32834 -0.04644 0.02697 0.06039 0.21098
kpt# 13, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0833 0.2500 (reduced coord)
-0.32819 -0.04506 0.02539 0.05956 0.20705
kpt# 14, nband= 5, wtk= 0.00463, kpt= -0.0833 0.1667 0.1667 (reduced coord)
-0.33403 -0.02269 0.04273 0.04665 0.19145
kpt# 15, nband= 5, wtk= 0.00926, kpt= 0.5000 0.0000 0.0833 (reduced coord)
-0.30226 -0.12123 0.03666 0.04914 0.17577
kpt# 16, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.1667 (reduced coord)
-0.29755 -0.11562 -0.00152 0.04275 0.19094
kpt# 17, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0000 0.2500 (reduced coord)
-0.29510 -0.10146 -0.03435 0.03884 0.18772
kpt# 18, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.3333 (reduced coord)
-0.29477 -0.10091 -0.03524 0.03859 0.18724
kpt# 19, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0000 0.4167 (reduced coord)
-0.29670 -0.11482 -0.00323 0.04205 0.18931
kpt# 20, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.5000 (reduced coord)
-0.30114 -0.12034 0.03461 0.04809 0.17289
kpt# 21, nband= 5, wtk= 0.00463, kpt= -0.4167 0.0833 0.0833 (reduced coord)
-0.30228 -0.12132 0.03593 0.05023 0.17598
kpt# 22, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0833 0.1667 (reduced coord)
-0.30334 -0.10875 0.01223 0.04456 0.19922
kpt# 23, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0833 0.2500 (reduced coord)
-0.30425 -0.09037 -0.01674 0.04131 0.21714
kpt# 24, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0833 0.3333 (reduced coord)
-0.30397 -0.08941 -0.01800 0.04084 0.21585
kpt# 25, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0833 0.4167 (reduced coord)
-0.30257 -0.10744 0.01044 0.04285 0.19539
kpt# 26, nband= 5, wtk= 0.00463, kpt= -0.2500 0.1667 0.1667 (reduced coord)
-0.30877 -0.09235 0.01590 0.03717 0.18871
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.1667 0.1667 0.2500 (reduced coord)
-0.31194 -0.07423 0.00422 0.03377 0.19520
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.3333 (reduced coord)
-0.31179 -0.07321 0.00366 0.03225 0.19179
kpt# 29, nband= 5, wtk= 0.00463, kpt= -0.0833 0.2500 0.2500 (reduced coord)
-0.31629 -0.06037 0.01828 0.02797 0.16783
kpt# 30, nband= 5, wtk= 0.00926, kpt= 0.3333 0.0000 0.0833 (reduced coord)
-0.32356 -0.07114 0.05063 0.05212 0.18610
kpt# 31, nband= 5, wtk= 0.00926, kpt= 0.4167 0.0000 0.1667 (reduced coord)
-0.30888 -0.09185 0.01624 0.03560 0.18744
kpt# 32, nband= 5, wtk= 0.00926, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.29416 -0.10396 -0.01868 0.02382 0.17038
kpt# 33, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.3333 (reduced coord)
-0.28429 -0.10805 -0.04151 0.01751 0.15942
kpt# 34, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0000 0.4167 (reduced coord)
-0.28399 -0.10809 -0.04162 0.01736 0.15923
kpt# 35, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.5000 (reduced coord)
-0.29346 -0.10382 -0.01913 0.02340 0.16971
kpt# 36, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0000 -0.4167 (reduced coord)
-0.30816 -0.09120 0.01533 0.03493 0.18602
kpt# 37, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 -0.3333 (reduced coord)
-0.32294 -0.06983 0.04957 0.05086 0.18312
kpt# 38, nband= 5, wtk= 0.00463, kpt= 0.4167 0.0833 0.0833 (reduced coord)
-0.31459 -0.09425 0.03399 0.06120 0.18218
kpt# 39, nband= 5, wtk= 0.00926, kpt= 0.5000 0.0833 0.1667 (reduced coord)
-0.30351 -0.10847 0.01149 0.04480 0.19912
kpt# 40, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0833 0.2500 (reduced coord)
-0.29328 -0.11141 -0.01719 0.02659 0.19802
kpt# 41, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0833 0.3333 (reduced coord)
-0.28714 -0.10568 -0.04257 0.01760 0.18948
kpt# 42, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0833 0.4167 (reduced coord)
-0.28674 -0.10533 -0.04323 0.01743 0.18896
kpt# 43, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0833 0.5000 (reduced coord)
-0.29232 -0.11083 -0.01826 0.02579 0.19643
kpt# 44, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0833 -0.4167 (reduced coord)
-0.30240 -0.10773 0.01117 0.04262 0.19548
kpt# 45, nband= 5, wtk= 0.00463, kpt= -0.4167 0.1667 0.1667 (reduced coord)
-0.29773 -0.11566 -0.00233 0.04409 0.19221
kpt# 46, nband= 5, wtk= 0.00926, kpt= -0.3333 0.1667 0.2500 (reduced coord)
-0.29324 -0.11164 -0.01749 0.02751 0.19963
kpt# 47, nband= 5, wtk= 0.00926, kpt= -0.2500 0.1667 0.3333 (reduced coord)
-0.29109 -0.10171 -0.03127 0.01183 0.22302
kpt# 48, nband= 5, wtk= 0.00926, kpt= -0.1667 0.1667 0.4167 (reduced coord)
-0.29077 -0.10105 -0.03186 0.01101 0.21896
kpt# 49, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.5000 (reduced coord)
-0.29237 -0.11060 -0.01799 0.02490 0.19484
kpt# 50, nband= 5, wtk= 0.00463, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.29410 -0.10450 -0.01915 0.02559 0.17219
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7760E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0089E-03 el/bohr^3 at reduced coord. 0.6875 0.8125 0.7500
,Max el dens= 9.3002E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
, next max= 9.3002E-02 el/bohr^3 at reduced coord. 0.1875 0.5000 0.1250
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94469693920012E+00
Hartree energy = 8.04681149347437E-01
XC energy =-4.34457990407023E+00
Ewald energy =-8.45647810687279E+00
PspCore energy = 7.28750525285997E-01
Loc. psp. energy=-2.41941187241114E+00
NL psp energy= 6.05494148394389E-01
>>>>>>>>> Etotal=-1.01368471211262E+01
Other information on the energy :
Total energy(eV)=-2.75837644630683E+02 ; Band energy (Ha)= -7.1619991132E-01
--------------------------------------------------------------------------------
rms coord change= 7.6522E-04 atom, delta coord (reduced):
1 -0.000765224592 0.000765224592 0.000765224592
2 0.000765224096 -0.000765224096 -0.000765224096
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.90091558E-08 sigma(3 2)= 1.78984079E-05
sigma(2 2)= -1.54226322E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.54226322E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.4463E-03 GPa]
- sigma(1 1)= 1.73610908E-03 sigma(3 2)= 5.26589271E-01
- sigma(2 2)= -4.53749444E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.53749444E-03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2931601 5.2931601 G(1)= -0.0939892 0.0944615 0.0944615
R(2)= 5.3197589 -0.0265988 5.3197589 G(2)= 0.0939892 -0.0935216 0.0935216
R(3)= 5.3197589 5.3197589 -0.0265988 G(3)= 0.0939892 0.0935216 -0.0935216
Unit cell volume ucvol= 3.0108906E+02 bohr^3
Angles (23,13,12)= 6.03306577E+01 6.01654667E+01 6.01654667E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01225
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 172 for ikpt= 1
P newkpt: treating 5 bands with npw= 182 for ikpt= 2
P newkpt: treating 5 bands with npw= 178 for ikpt= 3
P newkpt: treating 5 bands with npw= 180 for ikpt= 4
P newkpt: treating 5 bands with npw= 174 for ikpt= 5
P newkpt: treating 5 bands with npw= 182 for ikpt= 6
P newkpt: treating 5 bands with npw= 186 for ikpt= 7
P newkpt: treating 5 bands with npw= 185 for ikpt= 8
P newkpt: treating 5 bands with npw= 186 for ikpt= 9
P newkpt: treating 5 bands with npw= 187 for ikpt= 10
P newkpt: treating 5 bands with npw= 186 for ikpt= 11
P newkpt: treating 5 bands with npw= 184 for ikpt= 12
P newkpt: treating 5 bands with npw= 186 for ikpt= 13
P newkpt: treating 5 bands with npw= 180 for ikpt= 14
P newkpt: treating 5 bands with npw= 182 for ikpt= 15
P newkpt: treating 5 bands with npw= 183 for ikpt= 16
P newkpt: treating 5 bands with npw= 186 for ikpt= 17
P newkpt: treating 5 bands with npw= 185 for ikpt= 18
P newkpt: treating 5 bands with npw= 183 for ikpt= 19
P newkpt: treating 5 bands with npw= 180 for ikpt= 20
P newkpt: treating 5 bands with npw= 180 for ikpt= 21
P newkpt: treating 5 bands with npw= 185 for ikpt= 22
P newkpt: treating 5 bands with npw= 187 for ikpt= 23
P newkpt: treating 5 bands with npw= 186 for ikpt= 24
P newkpt: treating 5 bands with npw= 184 for ikpt= 25
P newkpt: treating 5 bands with npw= 185 for ikpt= 26
P newkpt: treating 5 bands with npw= 187 for ikpt= 27
P newkpt: treating 5 bands with npw= 187 for ikpt= 28
P newkpt: treating 5 bands with npw= 186 for ikpt= 29
P newkpt: treating 5 bands with npw= 186 for ikpt= 30
P newkpt: treating 5 bands with npw= 187 for ikpt= 31
P newkpt: treating 5 bands with npw= 187 for ikpt= 32
P newkpt: treating 5 bands with npw= 184 for ikpt= 33
P newkpt: treating 5 bands with npw= 188 for ikpt= 34
P newkpt: treating 5 bands with npw= 187 for ikpt= 35
P newkpt: treating 5 bands with npw= 187 for ikpt= 36
P newkpt: treating 5 bands with npw= 186 for ikpt= 37
P newkpt: treating 5 bands with npw= 186 for ikpt= 38
P newkpt: treating 5 bands with npw= 185 for ikpt= 39
P newkpt: treating 5 bands with npw= 187 for ikpt= 40
P newkpt: treating 5 bands with npw= 188 for ikpt= 41
P newkpt: treating 5 bands with npw= 186 for ikpt= 42
P newkpt: treating 5 bands with npw= 188 for ikpt= 43
P newkpt: treating 5 bands with npw= 182 for ikpt= 44
P newkpt: treating 5 bands with npw= 183 for ikpt= 45
P newkpt: treating 5 bands with npw= 187 for ikpt= 46
P newkpt: treating 5 bands with npw= 191 for ikpt= 47
P newkpt: treating 5 bands with npw= 190 for ikpt= 48
P newkpt: treating 5 bands with npw= 187 for ikpt= 49
P newkpt: treating 5 bands with npw= 188 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.102 186.061
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129263388474 -1.013E+01 1.609E-02 3.326E+00 5.379E-04 5.379E-04
ETOT 2 -10.136583761161 -7.320E-03 5.467E-05 1.252E-01 9.975E-04 1.535E-03
ETOT 3 -10.136666600947 -8.284E-05 1.594E-05 1.063E-01 7.408E-05 1.461E-03
ETOT 4 -10.136822831370 -1.562E-04 1.039E-05 9.682E-03 1.280E-04 1.589E-03
ETOT 5 -10.136833500222 -1.067E-05 4.121E-07 7.734E-04 4.985E-06 1.584E-03
ETOT 6 -10.136834102623 -6.024E-07 1.124E-07 1.062E-04 3.504E-06 1.588E-03
ETOT 7 -10.136834127480 -2.486E-08 6.976E-09 5.499E-05 7.226E-07 1.589E-03
ETOT 8 -10.136834192146 -6.467E-08 5.559E-09 4.029E-06 1.817E-06 1.587E-03
ETOT 9 -10.136834198202 -6.056E-09 4.425E-10 1.855E-08 3.969E-07 1.587E-03
ETOT 10 -10.136834198206 -4.368E-12 4.744E-11 1.031E-08 2.075E-08 1.587E-03
ETOT 11 -10.136834198213 -6.541E-12 5.972E-12 1.111E-09 1.024E-08 1.587E-03
ETOT 12 -10.136834198213 -7.514E-13 7.239E-13 2.559E-11 5.212E-09 1.587E-03
ETOT 13 -10.136834198213 -3.020E-14 1.210E-13 4.923E-12 2.247E-09 1.587E-03
ETOT 14 -10.136834198213 -1.776E-14 1.194E-14 6.133E-13 8.636E-10 1.587E-03
At SCF step 14, etot is converged :
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01574 0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.249438460E-04
Ionic phase -7.500000000E-01
Total phase -7.507249438E-01
Remapping in [-1,1] -7.507249438E-01
Polarization -1.526488296E-02 (a.u. of charge)/bohr^2
Polarization -8.733766538E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01559 0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 6.110111033E-03
Ionic phase -7.500000000E-01
Total phase -7.438898890E-01
Remapping in [-1,1] -7.438898890E-01
Polarization -1.522707995E-02 (a.u. of charge)/bohr^2
Polarization -8.712137633E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01559 -0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 6.110111033E-03
Ionic phase -7.500000000E-01
Total phase -7.438898890E-01
Remapping in [-1,1] -7.438898890E-01
Polarization -1.522707995E-02 (a.u. of charge)/bohr^2
Polarization -8.712137633E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.215911644E-03 0.946714955E-04 0.946714955E-04
Ionic: -0.265025843E-01 -0.263700714E-01 -0.263700714E-01
Total: -0.262866727E-01 -0.262753999E-01 -0.262753999E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.123533334E-01 0.541660714E-02 0.541660714E-02
Ionic: -0.151633907E+01 -0.150875737E+01 -0.150875737E+01
Total: -0.150398574E+01 -0.150334077E+01 -0.150334077E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.91931214E-07 sigma(3 2)= -2.64810294E-05
sigma(2 2)= -4.24429126E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.24429126E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65987943812123E+00 2.64658004093062E+00 2.64658004093062E+00
Cartesian forces (hart/bohr); max,rms= 1.58716E-03 9.16350E-04 (free atoms)
-1.58716485141511E-03 5.84538786461621E-20 -5.84538786461621E-20
1.58716485141511E-03 -5.84538786461621E-20 5.84538786461621E-20
At the end of Broyden step 0, total energy= -1.01368341982133E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136838479361 -1.014E+01 2.973E-09 1.370E-04 1.583E-04 1.429E-03
ETOT 2 -10.136838726164 -2.468E-07 3.703E-10 8.303E-06 1.718E-04 1.257E-03
ETOT 3 -10.136838740848 -1.468E-08 8.555E-10 2.608E-06 3.316E-05 1.290E-03
ETOT 4 -10.136838744915 -4.066E-09 3.005E-10 2.186E-07 1.206E-05 1.278E-03
ETOT 5 -10.136838745258 -3.437E-10 2.479E-11 2.590E-08 4.240E-07 1.278E-03
ETOT 6 -10.136838745279 -2.113E-11 1.526E-12 2.132E-08 6.660E-08 1.278E-03
ETOT 7 -10.136838745306 -2.632E-11 1.031E-12 3.748E-09 2.117E-08 1.278E-03
ETOT 8 -10.136838745311 -5.837E-12 4.820E-13 8.996E-11 2.797E-08 1.278E-03
ETOT 9 -10.136838745312 -5.862E-14 1.912E-14 5.354E-11 1.435E-09 1.278E-03
ETOT 10 -10.136838745312 -5.684E-14 7.294E-15 1.016E-11 4.744E-09 1.278E-03
At SCF step 10, etot is converged :
for the second time, diff in etot= 5.684E-14 < toldfe= 1.000E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01574 0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.078083788E-04
Ionic phase -7.502983525E-01
Total phase -7.500905441E-01
Remapping in [-1,1] -7.500905441E-01
Polarization -1.525198338E-02 (a.u. of charge)/bohr^2
Polarization -8.726386073E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01559 0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 5.176526799E-03
Ionic phase -7.497016475E-01
Total phase -7.445251207E-01
Remapping in [-1,1] -7.445251207E-01
Polarization -1.524008284E-02 (a.u. of charge)/bohr^2
Polarization -8.719577210E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01559 -0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 5.176526799E-03
Ionic phase -7.497016475E-01
Total phase -7.445251207E-01
Remapping in [-1,1] -7.445251207E-01
Polarization -1.524008284E-02 (a.u. of charge)/bohr^2
Polarization -8.719577210E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.182921784E-03 0.946568688E-04 0.946568688E-04
Ionic: -0.264920415E-01 -0.263700714E-01 -0.263700714E-01
Total: -0.263091197E-01 -0.262754145E-01 -0.262754145E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.104658264E-01 0.541577027E-02 0.541577027E-02
Ionic: -0.151573586E+01 -0.150875737E+01 -0.150875737E+01
Total: -0.150527004E+01 -0.150334160E+01 -0.150334160E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.24738554E-07 sigma(3 2)= -2.48075034E-05
sigma(2 2)= -3.55320516E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.55320516E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.58716519509646E-03 4.13893600958542E-20 -1.53705664974251E-19
2.66146660262896E+00 2.64658004093062E+00 2.64658004093062E+00
Cartesian forces (hart/bohr); max,rms= 1.27775E-03 7.37710E-04 (free atoms)
-1.27775121243560E-03 3.17762895760020E-20 -3.17762895760020E-20
1.27775121243560E-03 -3.17762895760020E-20 3.17762895760020E-20
At the end of Broyden step 1, total energy= -1.01368387453116E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136842591806 -1.014E+01 5.285E-08 2.331E-03 6.544E-04 6.234E-04
ETOT 2 -10.136846989698 -4.398E-06 4.907E-09 5.947E-05 6.364E-04 1.300E-05
ETOT 3 -10.136847045164 -5.547E-08 3.282E-09 4.441E-05 6.489E-05 5.189E-05
ETOT 4 -10.136847115190 -7.003E-08 4.342E-09 3.789E-06 4.496E-05 6.931E-06
ETOT 5 -10.136847120491 -5.301E-09 2.434E-10 3.949E-07 5.992E-06 9.395E-07
ETOT 6 -10.136847121027 -5.363E-10 3.492E-11 6.066E-08 5.647E-07 3.749E-07
ETOT 7 -10.136847121110 -8.281E-11 8.042E-12 9.377E-09 1.629E-07 2.120E-07
ETOT 8 -10.136847121123 -1.287E-11 9.481E-13 1.669E-09 6.329E-09 2.057E-07
ETOT 9 -10.136847121125 -2.331E-12 2.214E-13 2.983E-10 1.535E-10 2.055E-07
ETOT 10 -10.136847121126 -1.741E-13 2.555E-14 1.760E-10 1.079E-10 2.054E-07
ETOT 11 -10.136847121126 -2.469E-13 1.472E-14 2.639E-11 4.479E-09 2.099E-07
ETOT 12 -10.136847121126 -5.151E-14 6.794E-15 1.258E-12 1.537E-09 2.114E-07
ETOT 13 -10.136847121126 -7.105E-15 2.251E-16 2.911E-13 6.001E-10 2.120E-07
At SCF step 13, etot is converged :
for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01574 0.01574 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 4.060082488E-03
Ionic phase -7.515304254E-01
Total phase -7.474703430E-01
Remapping in [-1,1] -7.474703430E-01
Polarization -1.519870546E-02 (a.u. of charge)/bohr^2
Polarization -8.695903237E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01559 0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.322062701E-03
Ionic phase -7.484695746E-01
Total phase -7.471475119E-01
Remapping in [-1,1] -7.471475119E-01
Polarization -1.529376197E-02 (a.u. of charge)/bohr^2
Polarization -8.750289595E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01559 -0.01559 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.322062701E-03
Ionic phase -7.484695746E-01
Total phase -7.471475119E-01
Remapping in [-1,1] -7.471475119E-01
Polarization -1.529376197E-02 (a.u. of charge)/bohr^2
Polarization -8.750289595E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.467174376E-04 0.946183687E-04 0.946183687E-04
Ionic: -0.264485040E-01 -0.263700714E-01 -0.263700714E-01
Total: -0.264017866E-01 -0.262754530E-01 -0.262754530E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.267292710E-02 0.541356749E-02 0.541356749E-02
Ionic: -0.151324488E+01 -0.150875737E+01 -0.150875737E+01
Total: -0.151057195E+01 -0.150334381E+01 -0.150334381E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.90254394E-08 sigma(3 2)= -1.78985348E-05
sigma(2 2)= -1.54214502E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.54214502E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-8.14150595067538E-03 -1.83397146090978E-18 9.59987943466012E-19
2.66802093943472E+00 2.64658004093062E+00 2.64658004093062E+00
Cartesian forces (hart/bohr); max,rms= 2.12045E-07 1.22424E-07 (free atoms)
-2.12044948134273E-07 6.36832729930891E-25 -6.36832729930891E-25
2.12044948134273E-07 -6.36832729930891E-25 6.36832729930891E-25
At the end of Broyden step 2, total energy= -1.01368471211259E+01 Ha.
At Broyd/MD step 2, gradients are converged :
max grad (force/stress) = 2.1204E-07 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.2935E-17; max= 2.2514E-16
-0.0833 0.0000 0.0000 1 2.70340E-17 kpt; spin; max resid(k); each band:
2.70E-17 1.86E-17 9.42E-20 1.35E-17 5.89E-18
-0.2500 0.0000 0.0000 1 3.09977E-17 kpt; spin; max resid(k); each band:
3.10E-17 1.82E-17 3.95E-20 1.55E-17 1.18E-17
-0.1667 0.0000 0.0833 1 3.13523E-17 kpt; spin; max resid(k); each band:
3.14E-17 1.19E-17 1.56E-17 1.74E-17 1.60E-17
-0.0833 0.0000 0.1667 1 3.68475E-17 kpt; spin; max resid(k); each band:
2.65E-17 1.55E-17 3.68E-17 1.73E-17 1.80E-17
-0.0833 0.0833 0.0833 1 5.13783E-17 kpt; spin; max resid(k); each band:
2.93E-17 1.14E-17 5.50E-19 2.31E-17 5.14E-17
-0.4167 0.0000 0.0000 1 2.55476E-17 kpt; spin; max resid(k); each band:
2.55E-17 1.50E-17 4.20E-19 1.68E-17 1.14E-17
-0.3333 0.0000 0.0833 1 2.75839E-17 kpt; spin; max resid(k); each band:
2.76E-17 1.43E-17 1.19E-17 1.96E-17 1.38E-17
-0.2500 0.0000 0.1667 1 2.73311E-17 kpt; spin; max resid(k); each band:
2.73E-17 1.07E-17 1.90E-17 1.92E-17 1.62E-17
-0.1667 0.0000 0.2500 1 3.63908E-17 kpt; spin; max resid(k); each band:
2.46E-17 1.53E-17 3.64E-17 1.91E-17 1.27E-17
-0.0833 0.0000 0.3333 1 3.74216E-17 kpt; spin; max resid(k); each band:
2.50E-17 1.84E-17 3.74E-17 1.89E-17 7.31E-18
-0.2500 0.0833 0.0833 1 2.69566E-17 kpt; spin; max resid(k); each band:
2.70E-17 1.18E-17 6.34E-19 1.31E-17 1.24E-17
-0.1667 0.0833 0.1667 1 2.54662E-17 kpt; spin; max resid(k); each band:
2.55E-17 9.83E-18 2.16E-17 1.98E-17 1.57E-17
-0.0833 0.0833 0.2500 1 3.30106E-17 kpt; spin; max resid(k); each band:
2.59E-17 2.27E-17 3.30E-17 2.24E-17 2.86E-17
-0.0833 0.1667 0.1667 1 3.97984E-17 kpt; spin; max resid(k); each band:
2.55E-17 2.07E-17 6.90E-19 3.98E-17 4.83E-18
0.5000 0.0000 0.0833 1 2.41884E-17 kpt; spin; max resid(k); each band:
2.42E-17 1.45E-17 1.16E-17 1.99E-17 1.44E-17
-0.4167 0.0000 0.1667 1 2.22955E-17 kpt; spin; max resid(k); each band:
2.23E-17 1.47E-17 1.35E-17 2.05E-17 1.23E-17
-0.3333 0.0000 0.2500 1 2.11592E-17 kpt; spin; max resid(k); each band:
2.12E-17 1.75E-17 1.94E-17 2.07E-17 6.14E-18
-0.2500 0.0000 0.3333 1 3.23045E-17 kpt; spin; max resid(k); each band:
2.19E-17 2.00E-17 3.23E-17 2.07E-17 5.62E-18
-0.1667 0.0000 0.4167 1 3.25149E-17 kpt; spin; max resid(k); each band:
2.28E-17 1.79E-17 3.25E-17 1.99E-17 8.40E-18
-0.0833 0.0000 0.5000 1 3.33665E-17 kpt; spin; max resid(k); each band:
2.39E-17 1.93E-17 3.34E-17 1.93E-17 8.08E-18
-0.4167 0.0833 0.0833 1 2.17133E-17 kpt; spin; max resid(k); each band:
2.17E-17 1.32E-17 1.58E-17 5.04E-20 1.23E-17
-0.3333 0.0833 0.1667 1 2.09131E-17 kpt; spin; max resid(k); each band:
2.09E-17 1.18E-17 1.86E-17 1.67E-17 1.77E-17
-0.2500 0.0833 0.2500 1 2.30672E-17 kpt; spin; max resid(k); each band:
2.25E-17 1.24E-17 2.31E-17 2.00E-17 1.69E-17
-0.1667 0.0833 0.3333 1 2.99446E-17 kpt; spin; max resid(k); each band:
2.23E-17 2.13E-17 2.99E-17 2.16E-17 1.53E-17
-0.0833 0.0833 0.4167 1 2.89050E-17 kpt; spin; max resid(k); each band:
2.37E-17 2.13E-17 1.78E-17 2.89E-17 1.96E-17
-0.2500 0.1667 0.1667 1 1.86216E-17 kpt; spin; max resid(k); each band:
1.86E-17 9.59E-18 1.45E-17 7.09E-19 5.32E-18
-0.1667 0.1667 0.2500 1 3.00516E-17 kpt; spin; max resid(k); each band:
2.05E-17 1.63E-17 3.01E-17 1.91E-17 6.39E-18
-0.0833 0.1667 0.3333 1 3.28309E-17 kpt; spin; max resid(k); each band:
2.36E-17 3.25E-17 2.17E-17 3.28E-17 6.62E-18
-0.0833 0.2500 0.2500 1 5.39328E-17 kpt; spin; max resid(k); each band:
2.30E-17 3.38E-17 5.39E-17 6.79E-19 4.38E-18
0.3333 0.0000 0.0833 1 3.03405E-17 kpt; spin; max resid(k); each band:
3.03E-17 2.10E-17 4.09E-18 1.78E-17 1.56E-17
0.4167 0.0000 0.1667 1 2.71934E-17 kpt; spin; max resid(k); each band:
2.72E-17 2.30E-17 1.11E-17 2.06E-17 1.08E-17
0.5000 0.0000 0.2500 1 2.83574E-17 kpt; spin; max resid(k); each band:
2.29E-17 2.84E-17 1.33E-17 2.10E-17 7.04E-18
-0.4167 0.0000 0.3333 1 3.56272E-17 kpt; spin; max resid(k); each band:
2.03E-17 3.56E-17 1.70E-17 2.12E-17 5.79E-18
-0.3333 0.0000 0.4167 1 2.88697E-17 kpt; spin; max resid(k); each band:
2.01E-17 2.89E-17 1.77E-17 2.12E-17 5.22E-18
-0.2500 0.0000 0.5000 1 2.14652E-17 kpt; spin; max resid(k); each band:
2.15E-17 1.73E-17 1.92E-17 2.10E-17 5.74E-18
-0.1667 0.0000 -0.4167 1 2.36707E-17 kpt; spin; max resid(k); each band:
2.37E-17 1.42E-17 2.32E-17 1.98E-17 9.43E-18
-0.0833 0.0000 -0.3333 1 6.11085E-17 kpt; spin; max resid(k); each band:
2.52E-17 1.57E-17 2.54E-17 6.11E-17 1.15E-17
0.4167 0.0833 0.0833 1 2.66886E-17 kpt; spin; max resid(k); each band:
2.67E-17 2.19E-17 1.88E-17 7.71E-20 1.12E-17
0.5000 0.0833 0.1667 1 2.38562E-17 kpt; spin; max resid(k); each band:
2.39E-17 2.16E-17 1.89E-17 5.57E-18 2.04E-17
-0.4167 0.0833 0.2500 1 2.25305E-17 kpt; spin; max resid(k); each band:
2.14E-17 2.25E-17 1.88E-17 1.69E-17 1.12E-17
-0.3333 0.0833 0.3333 1 2.89250E-17 kpt; spin; max resid(k); each band:
1.97E-17 2.89E-17 2.29E-17 2.06E-17 6.94E-18
-0.2500 0.0833 0.4167 1 2.64486E-17 kpt; spin; max resid(k); each band:
2.04E-17 2.64E-17 2.21E-17 2.04E-17 6.82E-18
-0.1667 0.0833 0.5000 1 2.50672E-17 kpt; spin; max resid(k); each band:
2.18E-17 1.78E-17 1.23E-17 2.51E-17 9.76E-18
-0.0833 0.0833 -0.4167 1 5.21641E-17 kpt; spin; max resid(k); each band:
2.32E-17 1.71E-17 2.20E-17 5.22E-17 1.64E-17
-0.4167 0.1667 0.1667 1 1.86518E-17 kpt; spin; max resid(k); each band:
1.70E-17 1.87E-17 1.70E-17 4.60E-20 5.60E-18
-0.3333 0.1667 0.2500 1 1.89516E-17 kpt; spin; max resid(k); each band:
1.49E-17 1.76E-17 1.90E-17 5.35E-18 5.36E-18
-0.2500 0.1667 0.3333 1 2.92158E-17 kpt; spin; max resid(k); each band:
1.58E-17 2.49E-17 2.92E-17 1.68E-17 1.04E-17
-0.1667 0.1667 0.4167 1 3.40398E-17 kpt; spin; max resid(k); each band:
1.85E-17 3.40E-17 1.94E-17 2.55E-17 1.80E-17
-0.0833 0.1667 0.5000 1 5.47895E-17 kpt; spin; max resid(k); each band:
2.12E-17 2.56E-17 2.03E-17 5.48E-17 6.76E-18
-0.2500 0.2500 0.2500 1 2.21967E-17 kpt; spin; max resid(k); each band:
1.48E-17 1.78E-17 2.22E-17 6.94E-19 2.33E-18
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000765213813 -0.000765213813 -0.000765213813
0.249234786623 0.250765213377 0.250765213377
rms dE/dt= 9.2103E-07; max dE/dt= 1.1250E-06; dE/dt below (all hartree)
1 0.000000000000 0.000001125008 0.000001125008
2 0.000000000000 -0.000001131048 -0.000001131048
cartesian coordinates (angstrom) at end:
1 -0.00430829941069 0.00000000000000 0.00000000000000
2 1.41185587908606 1.40050984421862 1.40050984421862
cartesian forces (hartree/bohr) at end:
1 -0.00000021204495 0.00000000000000 0.00000000000000
2 0.00000021204495 0.00000000000000 0.00000000000000
frms,max,avg= 1.2242421E-07 2.1204495E-07 5.676E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00001090378893 0.00000000000000 0.00000000000000
2 0.00001090378893 0.00000000000000 0.00000000000000
frms,max,avg= 6.2953055E-06 1.0903789E-05 2.919E-08 0.000E+00 0.000E+00 e/A
length scales= 7.485658775580 7.523322171659 7.523322171659 bohr
= 3.961240031862 3.981170642749 3.981170642749 angstroms
Fermi (or HOMO) energy (hartree) = 0.08320 Average Vxc (hartree)= -0.34401
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 5, wtk= 0.00463, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-0.35384 0.05577 0.07999 0.08202 0.17462
kpt# 2, nband= 5, wtk= 0.00463, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.33432 -0.04157 0.06477 0.06635 0.17260
kpt# 3, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0000 0.0833 (reduced coord)
-0.34049 -0.01294 0.04862 0.07668 0.19566
kpt# 4, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.1667 (reduced coord)
-0.34063 -0.01449 0.05051 0.07700 0.19738
kpt# 5, nband= 5, wtk= 0.00463, kpt= -0.0833 0.0833 0.0833 (reduced coord)
-0.34704 0.01833 0.06389 0.07029 0.19968
kpt# 6, nband= 5, wtk= 0.00463, kpt= -0.4167 0.0000 0.0000 (reduced coord)
-0.30746 -0.11242 0.05358 0.05483 0.15697
kpt# 7, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0000 0.0833 (reduced coord)
-0.31379 -0.09304 0.03289 0.05928 0.17885
kpt# 8, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.1667 (reduced coord)
-0.31758 -0.07011 0.00225 0.06167 0.20803
kpt# 9, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0000 0.2500 (reduced coord)
-0.31780 -0.07116 0.00371 0.06200 0.20936
kpt# 10, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.3333 (reduced coord)
-0.31446 -0.09444 0.03538 0.06016 0.18155
kpt# 11, nband= 5, wtk= 0.00463, kpt= -0.2500 0.0833 0.0833 (reduced coord)
-0.32305 -0.06955 0.04891 0.05059 0.18324
kpt# 12, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0833 0.1667 (reduced coord)
-0.32819 -0.04506 0.02539 0.05956 0.20705
kpt# 13, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0833 0.2500 (reduced coord)
-0.32834 -0.04644 0.02697 0.06039 0.21098
kpt# 14, nband= 5, wtk= 0.00463, kpt= -0.0833 0.1667 0.1667 (reduced coord)
-0.33396 -0.02178 0.04273 0.04509 0.19040
kpt# 15, nband= 5, wtk= 0.00926, kpt= 0.5000 0.0000 0.0833 (reduced coord)
-0.30114 -0.12034 0.03461 0.04809 0.17289
kpt# 16, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.1667 (reduced coord)
-0.29670 -0.11482 -0.00323 0.04205 0.18931
kpt# 17, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0000 0.2500 (reduced coord)
-0.29477 -0.10091 -0.03524 0.03859 0.18724
kpt# 18, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.3333 (reduced coord)
-0.29510 -0.10146 -0.03435 0.03884 0.18772
kpt# 19, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0000 0.4167 (reduced coord)
-0.29755 -0.11562 -0.00152 0.04275 0.19094
kpt# 20, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.5000 (reduced coord)
-0.30226 -0.12123 0.03666 0.04914 0.17577
kpt# 21, nband= 5, wtk= 0.00463, kpt= -0.4167 0.0833 0.0833 (reduced coord)
-0.30113 -0.12025 0.03532 0.04703 0.17270
kpt# 22, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0833 0.1667 (reduced coord)
-0.30257 -0.10744 0.01044 0.04285 0.19539
kpt# 23, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0833 0.2500 (reduced coord)
-0.30397 -0.08941 -0.01800 0.04084 0.21585
kpt# 24, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0833 0.3333 (reduced coord)
-0.30425 -0.09037 -0.01674 0.04131 0.21714
kpt# 25, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0833 0.4167 (reduced coord)
-0.30334 -0.10875 0.01223 0.04456 0.19922
kpt# 26, nband= 5, wtk= 0.00463, kpt= -0.2500 0.1667 0.1667 (reduced coord)
-0.30829 -0.09070 0.01564 0.03340 0.18479
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.1667 0.1667 0.2500 (reduced coord)
-0.31179 -0.07321 0.00366 0.03225 0.19179
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.3333 (reduced coord)
-0.31194 -0.07423 0.00422 0.03377 0.19520
kpt# 29, nband= 5, wtk= 0.00463, kpt= -0.0833 0.2500 0.2500 (reduced coord)
-0.31624 -0.05988 0.02132 0.02381 0.16666
kpt# 30, nband= 5, wtk= 0.00926, kpt= 0.3333 0.0000 0.0833 (reduced coord)
-0.32294 -0.06983 0.04957 0.05086 0.18312
kpt# 31, nband= 5, wtk= 0.00926, kpt= 0.4167 0.0000 0.1667 (reduced coord)
-0.30816 -0.09120 0.01533 0.03493 0.18602
kpt# 32, nband= 5, wtk= 0.00926, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.29346 -0.10382 -0.01913 0.02340 0.16971
kpt# 33, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.3333 (reduced coord)
-0.28399 -0.10809 -0.04162 0.01736 0.15923
kpt# 34, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0000 0.4167 (reduced coord)
-0.28429 -0.10805 -0.04151 0.01751 0.15942
kpt# 35, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.5000 (reduced coord)
-0.29416 -0.10396 -0.01868 0.02382 0.17038
kpt# 36, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0000 -0.4167 (reduced coord)
-0.30888 -0.09185 0.01624 0.03560 0.18744
kpt# 37, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 -0.3333 (reduced coord)
-0.32356 -0.07114 0.05063 0.05212 0.18610
kpt# 38, nband= 5, wtk= 0.00463, kpt= 0.4167 0.0833 0.0833 (reduced coord)
-0.31367 -0.09323 0.03426 0.05828 0.17824
kpt# 39, nband= 5, wtk= 0.00926, kpt= 0.5000 0.0833 0.1667 (reduced coord)
-0.30240 -0.10773 0.01117 0.04262 0.19548
kpt# 40, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0833 0.2500 (reduced coord)
-0.29232 -0.11083 -0.01826 0.02579 0.19643
kpt# 41, nband= 5, wtk= 0.00926, kpt= -0.3333 0.0833 0.3333 (reduced coord)
-0.28674 -0.10533 -0.04323 0.01743 0.18896
kpt# 42, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0833 0.4167 (reduced coord)
-0.28714 -0.10568 -0.04257 0.01760 0.18948
kpt# 43, nband= 5, wtk= 0.00926, kpt= -0.1667 0.0833 0.5000 (reduced coord)
-0.29328 -0.11141 -0.01719 0.02659 0.19802
kpt# 44, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0833 -0.4167 (reduced coord)
-0.30351 -0.10847 0.01149 0.04480 0.19912
kpt# 45, nband= 5, wtk= 0.00463, kpt= -0.4167 0.1667 0.1667 (reduced coord)
-0.29652 -0.11478 -0.00246 0.04077 0.18810
kpt# 46, nband= 5, wtk= 0.00926, kpt= -0.3333 0.1667 0.2500 (reduced coord)
-0.29237 -0.11060 -0.01799 0.02490 0.19484
kpt# 47, nband= 5, wtk= 0.00926, kpt= -0.2500 0.1667 0.3333 (reduced coord)
-0.29077 -0.10105 -0.03186 0.01101 0.21896
kpt# 48, nband= 5, wtk= 0.00926, kpt= -0.1667 0.1667 0.4167 (reduced coord)
-0.29109 -0.10171 -0.03127 0.01183 0.22302
kpt# 49, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.5000 (reduced coord)
-0.29324 -0.11164 -0.01749 0.02751 0.19963
kpt# 50, nband= 5, wtk= 0.00463, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.29354 -0.10329 -0.01867 0.02166 0.16790
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7760E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0089E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.3002E-02 el/bohr^3 at reduced coord. 0.5000 0.1875 0.1875
, next max= 9.3002E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94469693551514E+00
Hartree energy = 8.04681145902210E-01
XC energy =-4.34457990246447E+00
Ewald energy =-8.45647810460192E+00
PspCore energy = 7.28750525285997E-01
Loc. psp. energy=-2.41941186988509E+00
NL psp energy= 6.05494149122215E-01
>>>>>>>>> Etotal=-1.01368471211259E+01
Other information on the energy :
Total energy(eV)=-2.75837644630675E+02 ; Band energy (Ha)= -7.1619990769E-01
--------------------------------------------------------------------------------
rms coord change= 7.6521E-04 atom, delta coord (reduced):
1 0.000765213813 -0.000765213813 -0.000765213813
2 -0.000765213377 0.000765213377 0.000765213377
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.90254394E-08 sigma(3 2)= -1.78985348E-05
sigma(2 2)= -1.54214502E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.54214502E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.4459E-03 GPa]
- sigma(1 1)= 1.73658816E-03 sigma(3 2)= -5.26593006E-01
- sigma(2 2)= -4.53714669E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.53714669E-03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.5232751513E+00 7.5232751513E+00 7.5232751513E+00 Bohr
acell2 7.5608915271E+00 7.5233221717E+00 7.5233221717E+00 Bohr
acell3 7.4856587756E+00 7.5233221717E+00 7.5233221717E+00 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt -1
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.0136874082E+01
etotal2 -1.0136847121E+01
etotal3 -1.0136847121E+01
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 1.9072996379E-07 2.5888943125E-24 -2.5888943125E-24
-1.9072996379E-07 -2.5888943125E-24 2.5888943125E-24
fcart3 -2.1204494813E-07 6.3683272993E-25 -6.3683272993E-25
2.1204494813E-07 -6.3683272993E-25 6.3683272993E-25
ionmov 2
ixc 3
jdtset 1 2 3
kpt1 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt2 -8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 8.33333333E-02
-8.33333333E-02 0.00000000E+00 1.66666667E-01
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-4.16666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-2.50000000E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
-8.33333333E-02 0.00000000E+00 3.33333333E-01
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-1.66666667E-01 8.33333333E-02 1.66666667E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 8.33333333E-02
-4.16666667E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
-8.33333333E-02 0.00000000E+00 5.00000000E-01
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-3.33333333E-01 8.33333333E-02 1.66666667E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-1.66666667E-01 8.33333333E-02 3.33333333E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
-2.50000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 3.33333333E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.16666667E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
4.16666667E-01 8.33333333E-02 8.33333333E-02
5.00000000E-01 8.33333333E-02 1.66666667E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-3.33333333E-01 8.33333333E-02 3.33333333E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-1.66666667E-01 8.33333333E-02 5.00000000E-01
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
-4.16666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 2.50000000E-01
-2.50000000E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 4.16666667E-01
-8.33333333E-02 1.66666667E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt3 -8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 8.33333333E-02
-8.33333333E-02 0.00000000E+00 1.66666667E-01
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-4.16666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-2.50000000E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
-8.33333333E-02 0.00000000E+00 3.33333333E-01
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-1.66666667E-01 8.33333333E-02 1.66666667E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 8.33333333E-02
-4.16666667E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
-8.33333333E-02 0.00000000E+00 5.00000000E-01
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-3.33333333E-01 8.33333333E-02 1.66666667E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-1.66666667E-01 8.33333333E-02 3.33333333E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
-2.50000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 3.33333333E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.16666667E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
4.16666667E-01 8.33333333E-02 8.33333333E-02
5.00000000E-01 8.33333333E-02 1.66666667E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-3.33333333E-01 8.33333333E-02 3.33333333E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-1.66666667E-01 8.33333333E-02 5.00000000E-01
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
-4.16666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 2.50000000E-01
-2.50000000E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 4.16666667E-01
-8.33333333E-02 1.66666667E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.38371065E+01
kptopt 1
kptrlatt1 6 -6 6 -6 6 6 -6 -6 6
kptrlatt2 6 -6 6 6 6 -6 -6 6 6
kptrlatt3 6 -6 6 6 6 -6 -6 6 6
P mkmem1 28
P mkmem2 126
P mkmem3 126
natom 2
nband1 5
nband2 5
nband3 5
ndtset 3
ngfft 16 16 16
nkpt1 28
nkpt2 126
nkpt3 126
nstep 100
nsym1 24
nsym2 4
nsym3 4
ntime 100
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000
rprim1 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
rprim2 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710236181E-01 3.5355118091E-03 7.0710236181E-01
7.0710236181E-01 7.0710236181E-01 3.5355118091E-03
rprim3 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710236181E-01 -3.5355118091E-03 7.0710236181E-01
7.0710236181E-01 7.0710236181E-01 -3.5355118091E-03
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 5.00000000E-01 -5.00000000E-01 5.00000000E-01
shiftk3 5.00000000E-01 -5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 44
spgroup3 44
strten1 -1.2204154571E-09 -1.2204154562E-09 -1.2204154571E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.9009155832E-08 -1.5422632152E-07 -1.5422632152E-07
1.7898407864E-05 0.0000000000E+00 0.0000000000E+00
strten3 5.9025439410E-08 -1.5421450165E-07 -1.5421450165E-07
-1.7898534813E-05 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1
symafm3 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
tnons1 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
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
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-13 Hartree
tolmxf 1.00000000E-05
typat 1 2
wtk1 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk2 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
0.00926 0.00463
outvar1 : prtvol=0, do not print more k-points.
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xangst2 4.3083600947E-03 1.6178284324E-19 -1.7146961161E-19
1.4032392248E+00 1.4145853200E+00 1.4145853200E+00
xangst3 -4.3082994107E-03 9.8918621461E-20 -1.0822775841E-19
1.4118558791E+00 1.4005098442E+00 1.4005098442E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xcart2 8.1416206268E-03 3.0572526544E-19 -3.2403060470E-19
2.6517378228E+00 2.6731788353E+00 2.6731788353E+00
xcart3 -8.1415059507E-03 1.8692910322E-19 -2.0452082251E-19
2.6680209394E+00 2.6465800409E+00 2.6465800409E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred2 -7.6522459158E-04 7.6522459158E-04 7.6522459158E-04
2.5076522410E-01 2.4923477590E-01 2.4923477590E-01
xred3 7.6521381326E-04 -7.6521381326E-04 -7.6521381326E-04
2.4923478662E-01 2.5076521338E-01 2.5076521338E-01
znucl 13.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 131.8 2.20 0.037
- Total wall clock time (s,m,h): 250.1 4.17 0.069
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 45.240 34.3 82.881 33.1 272783
- nonlop(apply) 22.030 16.7 40.778 16.3 272783
- getghc-other 13.610 10.3 25.343 10.1 -1
- cgwf-O(npw) 11.300 8.6 22.363 8.9 -1
- nonlop(forces) 7.130 5.4 14.014 5.6 39480
- vtowfk(ssdiag) 7.120 5.4 14.461 5.8 -1
- projbd 5.640 4.3 10.596 4.2 431186
- fourwf(den) 4.180 3.2 7.739 3.1 39480
- vtorho-kpt loop 3.900 3.0 8.265 3.3 90
- status 2.690 2.0 7.049 2.8 168397
- vtowfk(contrib) 2.600 2.0 5.574 2.2 9870
- nonlop(stress) 1.480 1.1 2.755 1.1 3920
- vtowfk (1) 1.010 0.8 2.389 1.0 9870
- 44 others 2.210 1.7 4.092 1.6
- subtotal 130.140 98.7 248.299 99.3
================================================================================
Calculation completed.
Delivered 2 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 131.8 wall= 250.1
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