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abinit/tests/tutorespfn/TutoNLO/PART2-BERRY/alas_zstar.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_zstar.in
- output file -> alas_zstar.out
- root for input files -> alasi_zstar
- root for output files -> alaso_zstar
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 = 0 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 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 126 mpssoang= 3 mpw = 192
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 3.734 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.848 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 126 mpssoang= 3 mpw = 192
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 3.734 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.848 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt -1
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
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 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-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 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
4.16666667E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 8.33333333E-02
-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
3.33333333E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
-3.33333333E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-8.33333333E-02 2.50000000E-01 8.33333333E-02
-2.50000000E-01 3.33333333E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-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 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
4.16666667E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 8.33333333E-02
-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
3.33333333E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
-3.33333333E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-8.33333333E-02 2.50000000E-01 8.33333333E-02
-2.50000000E-01 3.33333333E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.38371065E+01
kptopt 1
kptrlatt 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
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
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 0
spgroup3 0
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 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
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-12 Hartree
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 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
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 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xangst3 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xcart2 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xcart3 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred2 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred3 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
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
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129883519633 -1.013E+01 1.003E-02 3.272E+00 1.898E-29 1.898E-29
ETOT 2 -10.136655419521 -6.772E-03 5.067E-05 1.113E-01 1.898E-29 0.000E+00
ETOT 3 -10.136855950066 -2.005E-04 1.770E-05 1.172E-02 1.582E-30 1.582E-30
ETOT 4 -10.136873197843 -1.725E-05 8.057E-07 6.788E-04 3.954E-30 2.373E-30
ETOT 5 -10.136871256840 1.941E-06 3.107E-08 2.695E-03 1.147E-29 9.095E-30
ETOT 6 -10.136873551510 -2.295E-06 6.371E-08 5.965E-04 1.127E-29 2.175E-30
ETOT 7 -10.136874063451 -5.119E-07 5.670E-08 1.695E-05 2.768E-30 5.932E-31
ETOT 8 -10.136874080584 -1.713E-08 8.506E-10 1.720E-06 9.886E-32 5.932E-31
ETOT 9 -10.136874081968 -1.385E-09 2.242E-10 2.206E-08 5.932E-31 0.000E+00
ETOT 10 -10.136874081981 -1.265E-11 6.963E-12 4.026E-09 0.000E+00 0.000E+00
ETOT 11 -10.136874081981 -4.885E-13 1.452E-12 2.484E-09 0.000E+00 0.000E+00
ETOT 12 -10.136874081983 -1.949E-12 1.110E-13 3.167E-10 0.000E+00 0.000E+00
ETOT 13 -10.136874081983 -2.540E-13 2.860E-14 8.981E-13 0.000E+00 0.000E+00
ETOT 14 -10.136874081983 1.421E-14 1.405E-15 5.931E-14 0.000E+00 0.000E+00
At SCF step 14, etot is converged :
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-12
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 2.690893342E-03
Ionic phase -7.500000000E-01
Total phase -7.473091067E-01
Remapping in [-1,1] -7.473091067E-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 2.690893342E-03
Ionic phase -7.500000000E-01
Total phase -7.473091067E-01
Remapping in [-1,1] -7.473091067E-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 2.690893342E-03
Ionic phase -7.500000000E-01
Total phase -7.473091067E-01
Remapping in [-1,1] -7.473091067E-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: 0.950851264E-04 0.950851264E-04 0.950851264E-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: 0.544027293E-02 0.544027293E-02 0.544027293E-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)= -1.22633370E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22633370E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22633370E-09 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.9432E-17; max= 1.4051E-15
-0.0833 -0.1667 0.0000 1 1.40511E-15 kpt; spin; max resid(k); each band:
1.49E-17 7.03E-18 4.41E-20 1.99E-18 1.41E-15
-0.0833 -0.3333 0.0000 1 1.38026E-17 kpt; spin; max resid(k); each band:
9.89E-18 3.79E-18 2.75E-20 3.12E-18 1.38E-17
-0.1667 -0.2500 0.0000 1 5.13840E-17 kpt; spin; max resid(k); each band:
6.19E-18 5.39E-18 1.75E-18 2.14E-20 5.14E-17
-0.0833 -0.2500 0.0833 1 1.85035E-16 kpt; spin; max resid(k); each band:
8.79E-18 4.92E-18 2.71E-18 1.31E-18 1.85E-16
-0.0833 0.5000 0.0000 1 1.33656E-17 kpt; spin; max resid(k); each band:
7.35E-18 1.16E-18 2.78E-18 2.94E-20 1.34E-17
-0.1667 -0.4167 0.0000 1 1.37099E-17 kpt; spin; max resid(k); each band:
6.49E-18 3.08E-18 4.04E-18 1.71E-20 1.37E-17
-0.0833 -0.4167 0.0833 1 1.86274E-17 kpt; spin; max resid(k); each band:
7.03E-18 1.90E-18 3.83E-18 8.16E-19 1.86E-17
-0.2500 -0.3333 0.0000 1 1.13200E-17 kpt; spin; max resid(k); each band:
5.79E-18 4.74E-18 1.60E-18 3.23E-19 1.13E-17
-0.1667 -0.3333 0.0833 1 3.29105E-17 kpt; spin; max resid(k); each band:
5.94E-18 4.07E-18 3.00E-18 1.85E-18 3.29E-17
-0.0833 -0.3333 0.1667 1 1.16568E-16 kpt; spin; max resid(k); each band:
5.18E-18 2.96E-18 4.69E-18 2.21E-18 1.17E-16
-0.0833 0.3333 0.0000 1 9.54381E-18 kpt; spin; max resid(k); each band:
9.08E-18 2.95E-18 2.36E-18 2.84E-20 9.54E-18
-0.1667 0.4167 0.0000 1 1.13511E-17 kpt; spin; max resid(k); each band:
5.01E-18 1.39E-18 3.89E-18 1.94E-20 1.14E-17
-0.2500 0.5000 0.0000 1 8.14163E-18 kpt; spin; max resid(k); each band:
4.22E-18 2.10E-18 3.88E-18 3.48E-19 8.14E-18
-0.1667 0.5000 0.0833 1 2.54452E-17 kpt; spin; max resid(k); each band:
3.76E-18 1.37E-18 4.38E-18 1.92E-18 2.54E-17
-0.3333 -0.4167 0.0000 1 9.81419E-18 kpt; spin; max resid(k); each band:
5.07E-18 2.97E-18 2.21E-18 3.09E-19 9.81E-18
-0.2500 -0.4167 0.0833 1 1.53487E-17 kpt; spin; max resid(k); each band:
4.59E-18 2.70E-18 3.44E-18 2.52E-18 1.53E-17
-0.1667 -0.4167 0.1667 1 2.55110E-16 kpt; spin; max resid(k); each band:
2.56E-18 1.76E-18 5.85E-18 6.71E-18 2.55E-16
-0.0833 -0.4167 0.2500 1 1.00139E-17 kpt; spin; max resid(k); each band:
2.46E-18 9.02E-19 4.65E-18 2.40E-18 1.00E-17
-0.0833 0.1667 0.0000 1 1.98670E-17 kpt; spin; max resid(k); each band:
1.30E-17 5.50E-18 1.39E-18 2.42E-20 1.99E-17
-0.1667 0.2500 0.0000 1 1.06465E-17 kpt; spin; max resid(k); each band:
8.26E-18 4.03E-18 3.02E-18 1.87E-20 1.06E-17
-0.2500 0.3333 0.0000 1 7.51979E-18 kpt; spin; max resid(k); each band:
3.76E-18 1.90E-18 4.39E-18 1.41E-20 7.52E-18
-0.3333 0.4167 0.0000 1 7.64813E-18 kpt; spin; max resid(k); each band:
2.56E-18 8.41E-19 4.09E-18 3.55E-19 7.65E-18
-0.4167 0.5000 0.0000 1 8.69494E-18 kpt; spin; max resid(k); each band:
3.84E-18 6.93E-19 2.48E-18 3.07E-19 8.69E-18
-0.3333 0.5000 0.0833 1 1.31216E-17 kpt; spin; max resid(k); each band:
2.98E-18 9.09E-19 3.71E-18 2.92E-18 1.31E-17
-0.2500 0.5000 0.1667 1 2.42800E-17 kpt; spin; max resid(k); each band:
1.57E-18 5.82E-19 4.57E-18 7.67E-18 2.43E-17
-0.0833 0.0000 0.0000 1 1.95249E-17 kpt; spin; max resid(k); each band:
1.85E-17 6.17E-18 6.50E-20 6.50E-20 1.95E-17
-0.2500 0.0000 0.0000 1 1.15102E-17 kpt; spin; max resid(k); each band:
1.15E-17 4.29E-18 3.42E-20 3.42E-20 8.38E-18
-0.4167 0.0000 0.0000 1 8.44698E-18 kpt; spin; max resid(k); each band:
8.45E-18 1.91E-18 3.48E-20 3.48E-20 7.14E-18
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 1.40754758212239 1.40754758212239 1.40754758212239
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= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 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 = 2.94468975202452E+00
Hartree energy = 8.04683839736791E-01
XC energy =-4.34458396069844E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41951863953900E+00
NL psp energy= 6.05492250977518E-01
>>>>>>>>> Etotal=-1.01368740819834E+01
Other information on the energy :
Total energy(eV)=-2.75838378272936E+02 ; Band energy (Ha)= -7.1631430454E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22633370E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22633370E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22633370E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.6080E-05 GPa]
- sigma(1 1)= -3.60799783E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.60799783E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.60799783E-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 5.3197589 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
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
P newkpt: treating 5 bands with npw= 174 for ikpt= 2
P newkpt: treating 5 bands with npw= 186 for ikpt= 3
P newkpt: treating 5 bands with npw= 180 for ikpt= 4
P newkpt: treating 5 bands with npw= 185 for ikpt= 5
P newkpt: treating 5 bands with npw= 180 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= 185 for ikpt= 9
P newkpt: treating 5 bands with npw= 182 for ikpt= 10
P newkpt: treating 5 bands with npw= 185 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= 188 for ikpt= 14
P newkpt: treating 5 bands with npw= 187 for ikpt= 15
P newkpt: treating 5 bands with npw= 186 for ikpt= 16
P newkpt: treating 5 bands with npw= 185 for ikpt= 17
P newkpt: treating 5 bands with npw= 188 for ikpt= 18
P newkpt: treating 5 bands with npw= 188 for ikpt= 19
P newkpt: treating 5 bands with npw= 182 for ikpt= 20
P newkpt: treating 5 bands with npw= 184 for ikpt= 21
P newkpt: treating 5 bands with npw= 187 for ikpt= 22
P newkpt: treating 5 bands with npw= 187 for ikpt= 23
P newkpt: treating 5 bands with npw= 184 for ikpt= 24
P newkpt: treating 5 bands with npw= 187 for ikpt= 25
P newkpt: treating 5 bands with npw= 183 for ikpt= 26
P newkpt: treating 5 bands with npw= 184 for ikpt= 27
P newkpt: treating 5 bands with npw= 186 for ikpt= 28
P newkpt: treating 5 bands with npw= 187 for ikpt= 29
P newkpt: treating 5 bands with npw= 187 for ikpt= 30
P newkpt: treating 5 bands with npw= 190 for ikpt= 31
P newkpt: treating 5 bands with npw= 190 for ikpt= 32
P newkpt: treating 5 bands with npw= 190 for ikpt= 33
P newkpt: treating 5 bands with npw= 186 for ikpt= 34
P newkpt: treating 5 bands with npw= 190 for ikpt= 35
P newkpt: treating 5 bands with npw= 186 for ikpt= 36
P newkpt: treating 5 bands with npw= 190 for ikpt= 37
P newkpt: treating 5 bands with npw= 190 for ikpt= 38
P newkpt: treating 5 bands with npw= 183 for ikpt= 39
P newkpt: treating 5 bands with npw= 187 for ikpt= 40
P newkpt: treating 5 bands with npw= 190 for ikpt= 41
P newkpt: treating 5 bands with npw= 190 for ikpt= 42
P newkpt: treating 5 bands with npw= 187 for ikpt= 43
P newkpt: treating 5 bands with npw= 187 for ikpt= 44
P newkpt: treating 5 bands with npw= 186 for ikpt= 45
P newkpt: treating 5 bands with npw= 186 for ikpt= 46
P newkpt: treating 5 bands with npw= 178 for ikpt= 47
P newkpt: treating 5 bands with npw= 186 for ikpt= 48
P newkpt: treating 5 bands with npw= 185 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 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129480944975 -1.013E+01 1.758E-02 3.253E+00 7.038E-04 7.038E-04
ETOT 2 -10.136655032201 -7.174E-03 8.005E-05 1.098E-01 2.846E-04 9.884E-04
ETOT 3 -10.136851424498 -1.964E-04 2.122E-05 1.159E-02 1.343E-05 9.750E-04
ETOT 4 -10.136868337492 -1.691E-05 8.228E-07 6.794E-04 6.462E-09 9.750E-04
ETOT 5 -10.136866387173 1.950E-06 5.114E-08 2.670E-03 1.068E-06 9.760E-04
ETOT 6 -10.136868695060 -2.308E-06 7.478E-08 5.768E-04 1.129E-06 9.749E-04
ETOT 7 -10.136869192822 -4.978E-07 5.851E-08 1.597E-05 6.407E-07 9.743E-04
ETOT 8 -10.136869208966 -1.614E-08 8.870E-10 1.597E-06 7.902E-08 9.743E-04
ETOT 9 -10.136869210236 -1.270E-09 2.504E-10 2.109E-08 5.857E-11 9.743E-04
ETOT 10 -10.136869210249 -1.234E-11 6.561E-12 3.820E-09 1.414E-09 9.743E-04
ETOT 11 -10.136869210249 -3.713E-13 1.349E-12 2.545E-09 3.674E-10 9.743E-04
ETOT 12 -10.136869210251 -1.988E-12 1.252E-13 3.309E-10 2.944E-10 9.743E-04
ETOT 13 -10.136869210251 -2.043E-13 3.099E-14 7.768E-13 1.028E-10 9.743E-04
ETOT 14 -10.136869210251 1.243E-14 1.117E-15 4.836E-14 2.294E-12 9.743E-04
At SCF step 14, etot is converged :
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-12
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 3.511346704E-03
Ionic phase -7.528196767E-01
Total phase -7.493083300E-01
Remapping in [-1,1] -7.493083300E-01
Polarization -1.528678078E-02 (a.u. of charge)/bohr^2
Polarization -8.746295320E-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 1.871021980E-03
Ionic phase -7.471803233E-01
Total phase -7.453093014E-01
Remapping in [-1,1] -7.453093014E-01
Polarization -1.520519584E-02 (a.u. of charge)/bohr^2
Polarization -8.699616692E-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 1.871021980E-03
Ionic phase -7.471803233E-01
Total phase -7.453093014E-01
Remapping in [-1,1] -7.453093014E-01
Polarization -1.520519584E-02 (a.u. of charge)/bohr^2
Polarization -8.699616692E-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: 0.661142375E-04 0.950954092E-04 0.950954092E-04
Ionic: -0.264022860E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.263361717E-01 -0.264068264E-01 -0.264068264E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.378271040E-02 0.544086126E-02 0.544086126E-02
Ionic: -0.151060052E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.150681781E+01 -0.151086030E+01 -0.151086030E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.43981947E-09 sigma(3 2)= -5.27012910E-06
sigma(2 2)= -4.09291521E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.09291521E-08 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4639E-17; max= 1.1172E-15
-0.0833 -0.1667 0.0000 1 1.11723E-15 kpt; spin; max resid(k); each band:
1.26E-17 6.10E-18 4.33E-20 1.75E-18 1.12E-15
-0.1667 -0.0833 0.0000 1 7.71404E-16 kpt; spin; max resid(k); each band:
1.26E-17 6.09E-18 3.97E-20 1.82E-18 7.71E-16
-0.0833 -0.3333 0.0000 1 1.22041E-17 kpt; spin; max resid(k); each band:
8.43E-18 3.25E-18 1.66E-18 1.18E-18 1.22E-17
-0.1667 -0.2500 0.0000 1 4.92090E-17 kpt; spin; max resid(k); each band:
5.27E-18 4.64E-18 1.48E-18 4.76E-20 4.92E-17
-0.0833 -0.2500 0.0833 1 1.67410E-16 kpt; spin; max resid(k); each band:
7.49E-18 4.23E-18 2.37E-18 1.17E-18 1.67E-16
-0.2500 -0.1667 0.0000 1 4.91285E-17 kpt; spin; max resid(k); each band:
5.26E-18 4.62E-18 1.44E-18 1.34E-19 4.91E-17
-0.3333 -0.0833 0.0000 1 1.23295E-17 kpt; spin; max resid(k); each band:
8.39E-18 3.25E-18 3.02E-19 2.55E-18 1.23E-17
-0.2500 -0.0833 0.0833 1 2.35396E-16 kpt; spin; max resid(k); each band:
7.43E-18 4.24E-18 2.42E-18 1.16E-18 2.35E-16
-0.1667 -0.0833 0.1667 1 2.08169E-16 kpt; spin; max resid(k); each band:
7.46E-18 4.24E-18 2.38E-18 1.12E-18 2.08E-16
-0.0833 0.5000 0.0000 1 8.21531E-18 kpt; spin; max resid(k); each band:
6.32E-18 1.04E-18 2.50E-18 2.88E-20 8.22E-18
-0.1667 -0.4167 0.0000 1 1.21893E-17 kpt; spin; max resid(k); each band:
5.52E-18 2.64E-18 3.48E-18 1.72E-20 1.22E-17
-0.0833 -0.4167 0.0833 1 1.66841E-17 kpt; spin; max resid(k); each band:
6.11E-18 1.66E-18 3.39E-18 7.25E-19 1.67E-17
-0.2500 -0.3333 0.0000 1 9.57355E-18 kpt; spin; max resid(k); each band:
4.92E-18 4.10E-18 1.71E-18 2.86E-19 9.57E-18
-0.1667 -0.3333 0.0833 1 3.01852E-17 kpt; spin; max resid(k); each band:
5.03E-18 3.49E-18 2.58E-18 1.55E-18 3.02E-17
-0.0833 -0.3333 0.1667 1 9.31917E-17 kpt; spin; max resid(k); each band:
4.53E-18 2.54E-18 4.03E-18 2.01E-18 9.32E-17
-0.3333 -0.2500 0.0000 1 9.73130E-18 kpt; spin; max resid(k); each band:
4.91E-18 4.08E-18 1.74E-18 2.87E-19 9.73E-18
-0.4167 -0.1667 0.0000 1 1.22733E-17 kpt; spin; max resid(k); each band:
5.47E-18 2.62E-18 3.51E-18 1.94E-20 1.23E-17
-0.3333 -0.1667 0.0833 1 3.07804E-17 kpt; spin; max resid(k); each band:
5.01E-18 3.49E-18 2.60E-18 1.55E-18 3.08E-17
-0.2500 -0.1667 0.1667 1 2.97769E-17 kpt; spin; max resid(k); each band:
5.04E-18 3.51E-18 2.53E-18 1.55E-18 2.98E-17
0.5000 -0.0833 0.0000 1 8.19911E-18 kpt; spin; max resid(k); each band:
6.24E-18 1.00E-18 2.50E-18 3.27E-20 8.20E-18
-0.4167 -0.0833 0.0833 1 1.71288E-17 kpt; spin; max resid(k); each band:
6.00E-18 1.64E-18 3.46E-18 6.56E-19 1.71E-17
-0.3333 -0.0833 0.1667 1 9.26442E-17 kpt; spin; max resid(k); each band:
4.41E-18 2.53E-18 4.04E-18 1.87E-18 9.26E-17
-0.2500 -0.0833 0.2500 1 1.00742E-16 kpt; spin; max resid(k); each band:
4.46E-18 2.55E-18 3.99E-18 1.87E-18 1.01E-16
-0.1667 -0.0833 0.3333 1 1.62259E-17 kpt; spin; max resid(k); each band:
6.05E-18 1.66E-18 3.40E-18 6.78E-19 1.62E-17
-0.0833 0.3333 0.0000 1 8.46774E-18 kpt; spin; max resid(k); each band:
7.77E-18 2.55E-18 2.14E-18 2.70E-20 8.47E-18
-0.1667 0.4167 0.0000 1 1.00822E-17 kpt; spin; max resid(k); each band:
4.30E-18 1.20E-18 3.37E-18 1.90E-20 1.01E-17
-0.0833 0.4167 0.0833 1 1.66424E-17 kpt; spin; max resid(k); each band:
6.12E-18 1.68E-18 3.45E-18 7.14E-19 1.66E-17
-0.2500 0.5000 0.0000 1 6.88221E-18 kpt; spin; max resid(k); each band:
3.58E-18 1.80E-18 3.23E-18 3.09E-19 6.88E-18
-0.1667 0.5000 0.0833 1 2.46046E-17 kpt; spin; max resid(k); each band:
3.21E-18 1.17E-18 3.75E-18 1.62E-18 2.46E-17
-0.0833 0.5000 0.1667 1 2.41765E-17 kpt; spin; max resid(k); each band:
3.31E-18 1.19E-18 3.77E-18 1.72E-18 2.42E-17
-0.3333 -0.4167 0.0000 1 7.95642E-18 kpt; spin; max resid(k); each band:
4.26E-18 2.57E-18 1.84E-18 2.74E-19 7.96E-18
-0.2500 -0.4167 0.0833 1 1.31285E-17 kpt; spin; max resid(k); each band:
3.87E-18 2.33E-18 2.90E-18 2.09E-18 1.31E-17
-0.1667 -0.4167 0.1667 1 2.67195E-16 kpt; spin; max resid(k); each band:
2.17E-18 1.49E-18 4.99E-18 5.73E-18 2.67E-16
-0.0833 -0.4167 0.2500 1 8.67843E-18 kpt; spin; max resid(k); each band:
2.21E-18 8.02E-19 3.87E-18 2.16E-18 8.68E-18
-0.4167 -0.3333 0.0000 1 8.01934E-18 kpt; spin; max resid(k); each band:
4.24E-18 2.56E-18 1.86E-18 2.74E-19 8.02E-18
0.5000 -0.2500 0.0000 1 6.89889E-18 kpt; spin; max resid(k); each band:
3.54E-18 1.76E-18 3.26E-18 3.11E-19 6.90E-18
-0.4167 -0.2500 0.0833 1 1.31962E-17 kpt; spin; max resid(k); each band:
3.85E-18 2.32E-18 2.92E-18 2.08E-18 1.32E-17
-0.3333 -0.2500 0.1667 1 1.30751E-17 kpt; spin; max resid(k); each band:
3.87E-18 2.34E-18 2.86E-18 2.09E-18 1.31E-17
0.4167 -0.1667 0.0000 1 1.00932E-17 kpt; spin; max resid(k); each band:
4.24E-18 1.17E-18 3.36E-18 2.08E-20 1.01E-17
0.5000 -0.1667 0.0833 1 2.47813E-17 kpt; spin; max resid(k); each band:
3.16E-18 1.13E-18 3.78E-18 1.56E-18 2.48E-17
-0.4167 -0.1667 0.1667 1 2.63818E-16 kpt; spin; max resid(k); each band:
2.16E-18 1.49E-18 5.00E-18 5.56E-18 2.64E-16
-0.3333 -0.1667 0.2500 1 2.55952E-16 kpt; spin; max resid(k); each band:
2.21E-18 1.51E-18 4.89E-18 5.60E-18 2.56E-16
-0.2500 -0.1667 0.3333 1 2.40315E-17 kpt; spin; max resid(k); each band:
3.22E-18 1.17E-18 3.70E-18 1.59E-18 2.40E-17
0.3333 -0.0833 0.0000 1 8.44168E-18 kpt; spin; max resid(k); each band:
7.72E-18 2.55E-18 2.13E-18 2.89E-20 8.44E-18
-0.4167 -0.0833 0.2500 1 8.49271E-18 kpt; spin; max resid(k); each band:
2.08E-18 7.58E-19 3.87E-18 1.98E-18 8.49E-18
-0.3333 -0.0833 0.3333 1 8.47970E-18 kpt; spin; max resid(k); each band:
2.10E-18 7.84E-19 3.84E-18 1.99E-18 8.48E-18
-0.0833 0.1667 0.0000 1 1.81204E-17 kpt; spin; max resid(k); each band:
1.11E-17 4.74E-18 1.25E-18 2.16E-20 1.81E-17
-0.1667 0.2500 0.0000 1 9.57865E-18 kpt; spin; max resid(k); each band:
7.04E-18 3.47E-18 2.65E-18 1.79E-20 9.58E-18
-0.0833 0.2500 0.0833 1 1.86430E-16 kpt; spin; max resid(k); each band:
7.50E-18 4.22E-18 2.48E-18 1.16E-18 1.86E-16
-0.2500 0.3333 0.0000 1 6.36889E-18 kpt; spin; max resid(k); each band:
3.22E-18 1.63E-18 3.69E-18 1.45E-20 6.37E-18
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
-0.000939892224 0.000939892224 0.000939892224
0.250000000001 0.249999999999 0.249999999999
rms dE/dt= 4.2321E-03; max dE/dt= 5.1832E-03; dE/dt below (all hartree)
1 0.000000000000 0.005183232867 0.005183232867
2 0.000000000000 -0.005183233748 -0.005183233748
cartesian coordinates (angstrom) at end:
1 0.00529177210800 0.00000000000000 0.00000000000000
2 1.40754758211803 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 -0.00097433613597 0.00000000000000 0.00000000000000
2 0.00097433613597 0.00000000000000 0.00000000000000
frms,max,avg= 5.6253323E-04 9.7433614E-04 8.279E-11 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.05010237532354 0.00000000000000 0.00000000000000
2 0.05010237532354 0.00000000000000 0.00000000000000
frms,max,avg= 2.8926620E-02 5.0102375E-02 4.257E-09 0.000E+00 0.000E+00 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08208 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34709 0.01790 0.06565 0.06914 0.20094
kpt# 2, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
-0.34708 0.01734 0.06561 0.06984 0.20110
kpt# 3, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32330 -0.07022 0.05038 0.05091 0.18449
kpt# 4, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33402 -0.02199 0.04359 0.04470 0.19100
kpt# 5, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32831 -0.04537 0.02617 0.05949 0.20897
kpt# 6, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
-0.33399 -0.02245 0.04413 0.04468 0.19101
kpt# 7, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
-0.32323 -0.07078 0.05049 0.05133 0.18475
kpt# 8, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-0.32826 -0.04592 0.02636 0.05990 0.20921
kpt# 9, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
-0.32829 -0.04558 0.02595 0.06001 0.20879
kpt# 10, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30179 -0.12050 0.03535 0.04867 0.17420
kpt# 11, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30858 -0.09124 0.01546 0.03529 0.18670
kpt# 12, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30304 -0.10779 0.01139 0.04332 0.19722
kpt# 13, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31629 -0.05994 0.01957 0.02588 0.16738
kpt# 14, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31192 -0.07336 0.00391 0.03261 0.19363
kpt# 15, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30419 -0.08950 -0.01738 0.04066 0.21620
kpt# 16, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
-0.31626 -0.06028 0.01998 0.02585 0.16733
kpt# 17, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
-0.30849 -0.09183 0.01607 0.03521 0.18675
kpt# 18, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-0.31186 -0.07388 0.00420 0.03285 0.19361
kpt# 19, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
-0.31189 -0.07355 0.00369 0.03307 0.19349
kpt# 20, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
-0.30165 -0.12108 0.03588 0.04853 0.17445
kpt# 21, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
-0.30292 -0.10838 0.01171 0.04347 0.19748
kpt# 22, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-0.30410 -0.09005 -0.01721 0.04100 0.21662
kpt# 23, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
-0.30414 -0.08973 -0.01759 0.04113 0.21642
kpt# 24, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
-0.30302 -0.10784 0.01094 0.04389 0.19711
kpt# 25, nband= 5, wtk= 0.00926, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31418 -0.09351 0.03388 0.05977 0.18007
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29720 -0.11496 -0.00264 0.04244 0.19010
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.0833 0.4167 0.0833 (reduced coord)
-0.30302 -0.10788 0.01131 0.04352 0.19715
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29388 -0.10363 -0.01919 0.02362 0.17004
kpt# 29, nband= 5, wtk= 0.00926, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29287 -0.11084 -0.01783 0.02601 0.19726
kpt# 30, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.1667 (reduced coord)
-0.29287 -0.11089 -0.01763 0.02587 0.19685
kpt# 31, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29726 -0.09269 0.00210 0.01233 0.14834
kpt# 32, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29488 -0.09588 -0.01459 0.01077 0.17491
kpt# 33, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29100 -0.10106 -0.03156 0.01108 0.22108
kpt# 34, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28702 -0.10525 -0.04280 0.01717 0.18883
kpt# 35, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
-0.29723 -0.09290 0.00234 0.01231 0.14829
kpt# 36, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.29379 -0.10418 -0.01866 0.02357 0.17002
kpt# 37, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.2500 0.0833 (reduced coord)
-0.29483 -0.09628 -0.01427 0.01084 0.17485
kpt# 38, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.1667 (reduced coord)
-0.29486 -0.09602 -0.01473 0.01109 0.17482
kpt# 39, nband= 5, wtk= 0.00926, kpt= 0.4167 -0.1667 0.0000 (reduced coord)
-0.29709 -0.11550 -0.00216 0.04234 0.19015
kpt# 40, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.1667 0.0833 (reduced coord)
-0.29277 -0.11140 -0.01737 0.02600 0.19727
kpt# 41, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.1667 (reduced coord)
-0.29092 -0.10153 -0.03135 0.01129 0.22111
kpt# 42, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.2500 (reduced coord)
-0.29095 -0.10124 -0.03181 0.01151 0.22105
kpt# 43, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.3333 (reduced coord)
-0.29286 -0.11086 -0.01812 0.02635 0.19716
kpt# 44, nband= 5, wtk= 0.00926, kpt= 0.3333 -0.0833 0.0000 (reduced coord)
-0.31410 -0.09399 0.03434 0.05964 0.18034
kpt# 45, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.2500 (reduced coord)
-0.28693 -0.10567 -0.04274 0.01745 0.18921
kpt# 46, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.3333 (reduced coord)
-0.28697 -0.10536 -0.04310 0.01756 0.18920
kpt# 47, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34058 -0.01355 0.04936 0.07685 0.19647
kpt# 48, nband= 5, wtk= 0.00926, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31772 -0.07050 0.00281 0.06186 0.20868
kpt# 49, nband= 5, wtk= 0.00926, kpt= -0.0833 0.2500 0.0833 (reduced coord)
-0.32828 -0.04564 0.02609 0.05994 0.20883
kpt# 50, nband= 5, wtk= 0.00926, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29497 -0.10104 -0.03496 0.03872 0.18747
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0192E-03 el/bohr^3 at reduced coord. 0.6875 0.8125 0.7500
,Max el dens= 9.2882E-02 el/bohr^3 at reduced coord. 0.5000 0.1875 0.1875
, next max= 9.2882E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94469452199559E+00
Hartree energy = 8.04686803372945E-01
XC energy =-4.34458546827204E+00
Ewald energy =-8.45635919729111E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41953232312386E+00
NL psp energy= 6.05494146533842E-01
>>>>>>>>> Etotal=-1.01368692102511E+01
Other information on the energy :
Total energy(eV)=-2.75838245706354E+02 ; Band energy (Ha)= -7.1631670790E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.43981947E-09 sigma(3 2)= -5.27012910E-06
sigma(2 2)= -4.09291521E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.09291521E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 7.8866E-04 GPa]
- sigma(1 1)= 4.23609458E-05 sigma(3 2)= -1.55052531E-01
- sigma(2 2)= -1.20417707E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.20417707E-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 5.3197589 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
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
P newkpt: treating 5 bands with npw= 174 for ikpt= 2
P newkpt: treating 5 bands with npw= 186 for ikpt= 3
P newkpt: treating 5 bands with npw= 180 for ikpt= 4
P newkpt: treating 5 bands with npw= 185 for ikpt= 5
P newkpt: treating 5 bands with npw= 180 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= 185 for ikpt= 9
P newkpt: treating 5 bands with npw= 182 for ikpt= 10
P newkpt: treating 5 bands with npw= 185 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= 188 for ikpt= 14
P newkpt: treating 5 bands with npw= 187 for ikpt= 15
P newkpt: treating 5 bands with npw= 186 for ikpt= 16
P newkpt: treating 5 bands with npw= 185 for ikpt= 17
P newkpt: treating 5 bands with npw= 188 for ikpt= 18
P newkpt: treating 5 bands with npw= 188 for ikpt= 19
P newkpt: treating 5 bands with npw= 182 for ikpt= 20
P newkpt: treating 5 bands with npw= 184 for ikpt= 21
P newkpt: treating 5 bands with npw= 187 for ikpt= 22
P newkpt: treating 5 bands with npw= 187 for ikpt= 23
P newkpt: treating 5 bands with npw= 184 for ikpt= 24
P newkpt: treating 5 bands with npw= 187 for ikpt= 25
P newkpt: treating 5 bands with npw= 183 for ikpt= 26
P newkpt: treating 5 bands with npw= 184 for ikpt= 27
P newkpt: treating 5 bands with npw= 186 for ikpt= 28
P newkpt: treating 5 bands with npw= 187 for ikpt= 29
P newkpt: treating 5 bands with npw= 187 for ikpt= 30
P newkpt: treating 5 bands with npw= 190 for ikpt= 31
P newkpt: treating 5 bands with npw= 190 for ikpt= 32
P newkpt: treating 5 bands with npw= 190 for ikpt= 33
P newkpt: treating 5 bands with npw= 186 for ikpt= 34
P newkpt: treating 5 bands with npw= 190 for ikpt= 35
P newkpt: treating 5 bands with npw= 186 for ikpt= 36
P newkpt: treating 5 bands with npw= 190 for ikpt= 37
P newkpt: treating 5 bands with npw= 190 for ikpt= 38
P newkpt: treating 5 bands with npw= 183 for ikpt= 39
P newkpt: treating 5 bands with npw= 187 for ikpt= 40
P newkpt: treating 5 bands with npw= 190 for ikpt= 41
P newkpt: treating 5 bands with npw= 190 for ikpt= 42
P newkpt: treating 5 bands with npw= 187 for ikpt= 43
P newkpt: treating 5 bands with npw= 187 for ikpt= 44
P newkpt: treating 5 bands with npw= 186 for ikpt= 45
P newkpt: treating 5 bands with npw= 186 for ikpt= 46
P newkpt: treating 5 bands with npw= 178 for ikpt= 47
P newkpt: treating 5 bands with npw= 186 for ikpt= 48
P newkpt: treating 5 bands with npw= 185 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 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129479259170 -1.013E+01 1.950E-02 3.253E+00 9.228E-04 9.228E-04
ETOT 2 -10.136655179247 -7.176E-03 2.324E-04 1.098E-01 3.773E-05 9.606E-04
ETOT 3 -10.136851433956 -1.963E-04 2.010E-05 1.158E-02 1.184E-05 9.724E-04
ETOT 4 -10.136868337746 -1.690E-05 8.009E-07 6.793E-04 2.233E-06 9.746E-04
ETOT 5 -10.136866389230 1.949E-06 5.607E-08 2.668E-03 1.769E-06 9.729E-04
ETOT 6 -10.136868695667 -2.306E-06 7.952E-08 5.761E-04 1.130E-06 9.740E-04
ETOT 7 -10.136869192837 -4.972E-07 5.993E-08 1.595E-05 8.713E-07 9.749E-04
ETOT 8 -10.136869208968 -1.613E-08 8.531E-10 1.595E-06 4.631E-07 9.744E-04
ETOT 9 -10.136869210236 -1.268E-09 2.828E-10 2.107E-08 7.245E-08 9.743E-04
ETOT 10 -10.136869210249 -1.228E-11 6.515E-12 3.816E-09 3.971E-09 9.743E-04
ETOT 11 -10.136869210249 -3.944E-13 1.475E-12 2.541E-09 1.173E-09 9.743E-04
ETOT 12 -10.136869210251 -1.943E-12 1.168E-13 3.302E-10 2.443E-10 9.743E-04
ETOT 13 -10.136869210251 -2.256E-13 3.078E-14 7.764E-13 1.102E-10 9.743E-04
ETOT 14 -10.136869210251 -8.882E-15 1.235E-15 4.831E-14 9.820E-11 9.743E-04
At SCF step 14, etot is converged :
for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-12
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 1.871022006E-03
Ionic phase -7.471803233E-01
Total phase -7.453093013E-01
Remapping in [-1,1] -7.453093013E-01
Polarization -1.520519584E-02 (a.u. of charge)/bohr^2
Polarization -8.699616691E-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 3.511346679E-03
Ionic phase -7.528196767E-01
Total phase -7.493083300E-01
Remapping in [-1,1] -7.493083300E-01
Polarization -1.528678078E-02 (a.u. of charge)/bohr^2
Polarization -8.746295321E-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 3.511346679E-03
Ionic phase -7.528196767E-01
Total phase -7.493083300E-01
Remapping in [-1,1] -7.493083300E-01
Polarization -1.528678078E-02 (a.u. of charge)/bohr^2
Polarization -8.746295321E-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: 0.124076580E-03 0.950954092E-04 0.950954092E-04
Ionic: -0.266015576E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.264774810E-01 -0.264068264E-01 -0.264068264E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.709901206E-02 0.544086126E-02 0.544086126E-02
Ionic: -0.152200180E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.151490279E+01 -0.151086030E+01 -0.151086030E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.43984413E-09 sigma(3 2)= 5.27012926E-06
sigma(2 2)= -4.09291505E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.09291505E-08 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4934E-17; max= 1.2347E-15
-0.0833 -0.1667 0.0000 1 1.23474E-15 kpt; spin; max resid(k); each band:
1.26E-17 6.15E-18 4.28E-20 1.76E-18 1.23E-15
-0.1667 -0.0833 0.0000 1 6.60417E-16 kpt; spin; max resid(k); each band:
1.27E-17 6.07E-18 4.65E-20 1.82E-18 6.60E-16
-0.0833 -0.3333 0.0000 1 1.22553E-17 kpt; spin; max resid(k); each band:
8.37E-18 3.31E-18 3.05E-19 2.49E-18 1.23E-17
-0.1667 -0.2500 0.0000 1 4.94306E-17 kpt; spin; max resid(k); each band:
5.29E-18 4.68E-18 1.37E-18 1.32E-19 4.94E-17
-0.0833 -0.2500 0.0833 1 1.75246E-16 kpt; spin; max resid(k); each band:
7.45E-18 4.27E-18 2.28E-18 1.16E-18 1.75E-16
-0.2500 -0.1667 0.0000 1 4.87472E-17 kpt; spin; max resid(k); each band:
5.29E-18 4.62E-18 1.56E-18 5.08E-20 4.87E-17
-0.3333 -0.0833 0.0000 1 1.23130E-17 kpt; spin; max resid(k); each band:
8.52E-18 3.22E-18 1.71E-18 1.20E-18 1.23E-17
-0.2500 -0.0833 0.0833 1 1.80969E-16 kpt; spin; max resid(k); each band:
7.51E-18 4.20E-18 2.44E-18 1.12E-18 1.81E-16
-0.1667 -0.0833 0.1667 1 2.76512E-16 kpt; spin; max resid(k); each band:
7.45E-18 4.31E-18 2.37E-18 1.16E-18 2.77E-16
-0.0833 0.5000 0.0000 1 8.13803E-18 kpt; spin; max resid(k); each band:
6.18E-18 1.02E-18 2.44E-18 3.64E-20 8.14E-18
-0.1667 -0.4167 0.0000 1 1.21700E-17 kpt; spin; max resid(k); each band:
5.47E-18 2.65E-18 3.43E-18 2.29E-20 1.22E-17
-0.0833 -0.4167 0.0833 1 1.65157E-17 kpt; spin; max resid(k); each band:
5.98E-18 1.64E-18 3.26E-18 7.32E-19 1.65E-17
-0.2500 -0.3333 0.0000 1 9.60284E-18 kpt; spin; max resid(k); each band:
4.93E-18 4.12E-18 1.67E-18 2.91E-19 9.60E-18
-0.1667 -0.3333 0.0833 1 3.03111E-17 kpt; spin; max resid(k); each band:
5.01E-18 3.50E-18 2.47E-18 1.57E-18 3.03E-17
-0.0833 -0.3333 0.1667 1 1.16704E-16 kpt; spin; max resid(k); each band:
4.45E-18 2.50E-18 3.99E-18 1.97E-18 1.17E-16
-0.3333 -0.2500 0.0000 1 9.71322E-18 kpt; spin; max resid(k); each band:
4.95E-18 4.09E-18 1.79E-18 2.91E-19 9.71E-18
-0.4167 -0.1667 0.0000 1 1.22960E-17 kpt; spin; max resid(k); each band:
5.57E-18 2.62E-18 3.57E-18 1.89E-20 1.23E-17
-0.3333 -0.1667 0.0833 1 2.99291E-17 kpt; spin; max resid(k); each band:
5.07E-18 3.49E-18 2.60E-18 1.54E-18 2.99E-17
-0.2500 -0.1667 0.1667 1 3.05906E-17 kpt; spin; max resid(k); each band:
5.03E-18 3.53E-18 2.54E-18 1.56E-18 3.06E-17
0.5000 -0.0833 0.0000 1 8.31842E-18 kpt; spin; max resid(k); each band:
6.45E-18 1.03E-18 2.57E-18 3.01E-20 8.32E-18
-0.4167 -0.0833 0.0833 1 1.62406E-17 kpt; spin; max resid(k); each band:
6.14E-18 1.65E-18 3.49E-18 6.53E-19 1.62E-17
-0.3333 -0.0833 0.1667 1 8.54488E-17 kpt; spin; max resid(k); each band:
4.51E-18 2.55E-18 4.04E-18 1.86E-18 8.54E-17
-0.2500 -0.0833 0.2500 1 1.11558E-16 kpt; spin; max resid(k); each band:
4.40E-18 2.56E-18 3.99E-18 1.88E-18 1.12E-16
-0.1667 -0.0833 0.3333 1 1.71444E-17 kpt; spin; max resid(k); each band:
5.96E-18 1.66E-18 3.38E-18 6.84E-19 1.71E-17
-0.0833 0.3333 0.0000 1 8.36470E-18 kpt; spin; max resid(k); each band:
7.68E-18 2.59E-18 2.08E-18 3.24E-20 8.36E-18
-0.1667 0.4167 0.0000 1 1.00749E-17 kpt; spin; max resid(k); each band:
4.20E-18 1.18E-18 3.30E-18 2.40E-20 1.01E-17
-0.0833 0.4167 0.0833 1 1.62299E-17 kpt; spin; max resid(k); each band:
5.99E-18 1.69E-18 3.31E-18 6.95E-19 1.62E-17
-0.2500 0.5000 0.0000 1 6.85281E-18 kpt; spin; max resid(k); each band:
3.53E-18 1.77E-18 3.19E-18 3.14E-19 6.85E-18
-0.1667 0.5000 0.0833 1 2.35209E-17 kpt; spin; max resid(k); each band:
3.14E-18 1.13E-18 3.63E-18 1.64E-18 2.35E-17
-0.0833 0.5000 0.1667 1 2.45289E-17 kpt; spin; max resid(k); each band:
3.18E-18 1.14E-18 3.72E-18 1.68E-18 2.45E-17
-0.3333 -0.4167 0.0000 1 7.91631E-18 kpt; spin; max resid(k); each band:
4.25E-18 2.58E-18 1.81E-18 2.78E-19 7.92E-18
-0.2500 -0.4167 0.0833 1 1.30730E-17 kpt; spin; max resid(k); each band:
3.82E-18 2.30E-18 2.81E-18 2.13E-18 1.31E-17
-0.1667 -0.4167 0.1667 1 2.52347E-16 kpt; spin; max resid(k); each band:
2.13E-18 1.43E-18 4.80E-18 5.72E-18 2.52E-16
-0.0833 -0.4167 0.2500 1 8.59104E-18 kpt; spin; max resid(k); each band:
2.07E-18 7.24E-19 3.87E-18 2.09E-18 8.59E-18
-0.4167 -0.3333 0.0000 1 8.07604E-18 kpt; spin; max resid(k); each band:
4.29E-18 2.58E-18 1.90E-18 2.79E-19 8.08E-18
0.5000 -0.2500 0.0000 1 6.93304E-18 kpt; spin; max resid(k); each band:
3.63E-18 1.80E-18 3.30E-18 3.14E-19 6.93E-18
-0.4167 -0.2500 0.0833 1 1.31104E-17 kpt; spin; max resid(k); each band:
3.90E-18 2.33E-18 2.93E-18 2.07E-18 1.31E-17
-0.3333 -0.2500 0.1667 1 1.31774E-17 kpt; spin; max resid(k); each band:
3.86E-18 2.34E-18 2.86E-18 2.11E-18 1.32E-17
0.4167 -0.1667 0.0000 1 1.01081E-17 kpt; spin; max resid(k); each band:
4.38E-18 1.20E-18 3.44E-18 2.06E-20 1.01E-17
0.5000 -0.1667 0.0833 1 2.40552E-17 kpt; spin; max resid(k); each band:
3.28E-18 1.17E-18 3.79E-18 1.57E-18 2.41E-17
-0.4167 -0.1667 0.1667 1 2.58799E-16 kpt; spin; max resid(k); each band:
2.25E-18 1.52E-18 4.98E-18 5.59E-18 2.59E-16
-0.3333 -0.1667 0.2500 1 2.59028E-16 kpt; spin; max resid(k); each band:
2.15E-18 1.49E-18 4.92E-18 5.60E-18 2.59E-16
-0.2500 -0.1667 0.3333 1 2.47183E-17 kpt; spin; max resid(k); each band:
3.13E-18 1.13E-18 3.70E-18 1.59E-18 2.47E-17
0.3333 -0.0833 0.0000 1 8.58714E-18 kpt; spin; max resid(k); each band:
7.88E-18 2.52E-18 2.20E-18 2.85E-20 8.59E-18
-0.4167 -0.0833 0.2500 1 8.49995E-18 kpt; spin; max resid(k); each band:
2.13E-18 7.87E-19 3.89E-18 1.99E-18 8.50E-18
-0.3333 -0.0833 0.3333 1 8.49093E-18 kpt; spin; max resid(k); each band:
2.07E-18 7.64E-19 3.83E-18 1.99E-18 8.49E-18
-0.0833 0.1667 0.0000 1 1.83693E-17 kpt; spin; max resid(k); each band:
1.10E-17 4.80E-18 1.21E-18 2.46E-20 1.84E-17
-0.1667 0.2500 0.0000 1 9.57297E-18 kpt; spin; max resid(k); each band:
7.01E-18 3.52E-18 2.58E-18 2.15E-20 9.57E-18
-0.0833 0.2500 0.0833 1 2.01779E-16 kpt; spin; max resid(k); each band:
7.39E-18 4.24E-18 2.41E-18 1.11E-18 2.02E-16
-0.2500 0.3333 0.0000 1 6.33789E-18 kpt; spin; max resid(k); each band:
3.19E-18 1.63E-18 3.65E-18 1.80E-20 6.34E-18
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000939892224 -0.000939892224 -0.000939892224
0.250000000001 0.249999999999 0.249999999999
rms dE/dt= 4.2321E-03; max dE/dt= 5.1832E-03; dE/dt below (all hartree)
1 0.000000000000 -0.005183232858 -0.005183232858
2 0.000000000000 0.005183233746 0.005183233746
cartesian coordinates (angstrom) at end:
1 -0.00529177210800 0.00000000000000 0.00000000000000
2 1.40754758211803 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 0.00097433613482 0.00000000000000 0.00000000000000
2 -0.00097433613482 0.00000000000000 0.00000000000000
frms,max,avg= 5.6253323E-04 9.7433613E-04 -8.346E-11 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.05010237526413 0.00000000000000 0.00000000000000
2 -0.05010237526413 0.00000000000000 0.00000000000000
frms,max,avg= 2.8926620E-02 5.0102375E-02 -4.292E-09 0.000E+00 0.000E+00 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08208 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01734 0.06561 0.06984 0.20110
kpt# 2, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
-0.34709 0.01790 0.06565 0.06914 0.20094
kpt# 3, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32323 -0.07078 0.05049 0.05133 0.18475
kpt# 4, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33399 -0.02245 0.04413 0.04468 0.19101
kpt# 5, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32824 -0.04613 0.02615 0.06042 0.20902
kpt# 6, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
-0.33402 -0.02199 0.04359 0.04470 0.19100
kpt# 7, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
-0.32330 -0.07022 0.05038 0.05091 0.18449
kpt# 8, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-0.32829 -0.04558 0.02595 0.06001 0.20879
kpt# 9, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
-0.32826 -0.04592 0.02636 0.05990 0.20921
kpt# 10, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30165 -0.12108 0.03588 0.04853 0.17445
kpt# 11, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30849 -0.09183 0.01607 0.03521 0.18675
kpt# 12, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30290 -0.10842 0.01126 0.04403 0.19736
kpt# 13, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31626 -0.06028 0.01998 0.02585 0.16733
kpt# 14, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31183 -0.07407 0.00398 0.03331 0.19348
kpt# 15, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30406 -0.09028 -0.01741 0.04147 0.21684
kpt# 16, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
-0.31629 -0.05994 0.01957 0.02588 0.16738
kpt# 17, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
-0.30858 -0.09124 0.01546 0.03529 0.18670
kpt# 18, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-0.31189 -0.07355 0.00369 0.03307 0.19349
kpt# 19, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
-0.31186 -0.07388 0.00420 0.03285 0.19361
kpt# 20, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
-0.30179 -0.12050 0.03535 0.04867 0.17420
kpt# 21, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
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kpt# 22, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-0.30414 -0.08973 -0.01759 0.04113 0.21642
kpt# 23, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
-0.30410 -0.09005 -0.01721 0.04100 0.21662
kpt# 24, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
-0.30292 -0.10838 0.01171 0.04347 0.19748
kpt# 25, nband= 5, wtk= 0.00926, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31410 -0.09399 0.03434 0.05964 0.18034
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29709 -0.11550 -0.00216 0.04234 0.19015
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.0833 0.4167 0.0833 (reduced coord)
-0.30292 -0.10834 0.01134 0.04383 0.19743
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29379 -0.10418 -0.01866 0.02357 0.17002
kpt# 29, nband= 5, wtk= 0.00926, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29276 -0.11142 -0.01766 0.02634 0.19716
kpt# 30, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.1667 (reduced coord)
-0.29276 -0.11137 -0.01786 0.02648 0.19758
kpt# 31, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29723 -0.09290 0.00234 0.01231 0.14829
kpt# 32, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29480 -0.09642 -0.01441 0.01116 0.17477
kpt# 33, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29088 -0.10171 -0.03160 0.01172 0.22109
kpt# 34, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28689 -0.10578 -0.04304 0.01784 0.18959
kpt# 35, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
-0.29726 -0.09269 0.00210 0.01233 0.14834
kpt# 36, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.29388 -0.10363 -0.01919 0.02362 0.17004
kpt# 37, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.2500 0.0833 (reduced coord)
-0.29486 -0.09602 -0.01473 0.01109 0.17482
kpt# 38, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.1667 (reduced coord)
-0.29483 -0.09628 -0.01427 0.01084 0.17485
kpt# 39, nband= 5, wtk= 0.00926, kpt= 0.4167 -0.1667 0.0000 (reduced coord)
-0.29720 -0.11496 -0.00264 0.04244 0.19010
kpt# 40, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.1667 0.0833 (reduced coord)
-0.29286 -0.11086 -0.01812 0.02635 0.19716
kpt# 41, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.1667 (reduced coord)
-0.29095 -0.10124 -0.03181 0.01151 0.22105
kpt# 42, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.2500 (reduced coord)
-0.29092 -0.10153 -0.03135 0.01129 0.22111
kpt# 43, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.3333 (reduced coord)
-0.29277 -0.11140 -0.01737 0.02600 0.19727
kpt# 44, nband= 5, wtk= 0.00926, kpt= 0.3333 -0.0833 0.0000 (reduced coord)
-0.31418 -0.09351 0.03388 0.05977 0.18007
kpt# 45, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.2500 (reduced coord)
-0.28697 -0.10536 -0.04310 0.01756 0.18920
kpt# 46, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.3333 (reduced coord)
-0.28693 -0.10567 -0.04274 0.01745 0.18921
kpt# 47, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34057 -0.01387 0.04971 0.07680 0.19672
kpt# 48, nband= 5, wtk= 0.00926, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31769 -0.07078 0.00308 0.06181 0.20878
kpt# 49, nband= 5, wtk= 0.00926, kpt= -0.0833 0.2500 0.0833 (reduced coord)
-0.32827 -0.04586 0.02622 0.05997 0.20917
kpt# 50, nband= 5, wtk= 0.00926, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29493 -0.10136 -0.03467 0.03869 0.18747
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0192E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2882E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
, next max= 9.2882E-02 el/bohr^3 at reduced coord. 0.1875 0.5000 0.1250
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94469452199247E+00
Hartree energy = 8.04686803365490E-01
XC energy =-4.34458546826975E+00
Ewald energy =-8.45635919729114E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41953232312307E+00
NL psp energy= 6.05494146541364E-01
>>>>>>>>> Etotal=-1.01368692102511E+01
Other information on the energy :
Total energy(eV)=-2.75838245706354E+02 ; Band energy (Ha)= -7.1631670789E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.43984413E-09 sigma(3 2)= 5.27012926E-06
sigma(2 2)= -4.09291505E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.09291505E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 7.8866E-04 GPa]
- sigma(1 1)= 4.23616712E-05 sigma(3 2)= 1.55052536E-01
- sigma(2 2)= -1.20417702E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.20417702E-03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 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 -1.0136869210E+01
etotal3 -1.0136869210E+01
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 -9.7433613597E-04 -4.3187998630E-20 4.3187998630E-20
9.7433613597E-04 4.3187998630E-20 -4.3187998630E-20
fcart3 9.7433613482E-04 -7.5264704193E-21 7.5264704193E-21
-9.7433613482E-04 7.5264704193E-21 -7.5264704193E-21
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 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-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 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
4.16666667E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 8.33333333E-02
-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
3.33333333E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
-3.33333333E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-8.33333333E-02 2.50000000E-01 8.33333333E-02
-2.50000000E-01 3.33333333E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-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 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
4.16666667E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 8.33333333E-02
-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
3.33333333E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
-3.33333333E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-8.33333333E-02 2.50000000E-01 8.33333333E-02
-2.50000000E-01 3.33333333E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.38371065E+01
kptopt 1
kptrlatt 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
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
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 0
spgroup3 0
strten1 -1.2263336982E-09 -1.2263336978E-09 -1.2263336982E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.4398194715E-09 -4.0929152081E-08 -4.0929152081E-08
-5.2701291041E-06 0.0000000000E+00 0.0000000000E+00
strten3 1.4398441254E-09 -4.0929150461E-08 -4.0929150460E-08
5.2701292610E-06 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 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
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-12 Hartree
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 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
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 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xangst3 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xcart2 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xcart3 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred2 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred3 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 52.8 0.88 0.015
- Total wall clock time (s,m,h): 112.7 1.88 0.031
- 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) 16.540 31.3 35.758 31.7 104475
- nonlop(apply) 8.380 15.9 17.138 15.2 104475
- getghc-other 5.010 9.5 10.970 9.7 -1
- cgwf-O(npw) 4.290 8.1 9.310 8.3 -1
- vtowfk(ssdiag) 2.860 5.4 6.423 5.7 -1
- nonlop(forces) 2.570 4.9 5.359 4.8 15680
- projbd 2.220 4.2 4.110 3.6 164150
- vtorho-kpt loop 1.720 3.3 3.270 2.9 42
- fourwf(den) 1.590 3.0 3.138 2.8 15680
- vtowfk(contrib) 1.330 2.5 2.665 2.4 3920
- status 1.040 2.0 3.038 2.7 66603
- nonlop(stress) 0.560 1.1 1.185 1.1 1400
- vtowfk (1) 0.490 0.9 1.126 1.0 3920
- timing timab 0.360 0.7 0.714 0.6 10
- invars2 0.320 0.6 0.798 0.7 3
- kpgsph 0.280 0.5 0.453 0.4 16112
- 41 others 0.850 1.6 1.690 1.5
- subtotal 50.410 95.5 107.145 95.1
================================================================================
Calculation completed.
Delivered 2 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 52.8 wall= 112.7
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