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.Version 5.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel computer)
.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 22 Jun 2007.
- input file -> tffield_1.in
- output file -> tffield_1.out
- root for input files -> tffield_1i
- root for output files -> tffield_1o
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 = 17 ixc = 11
lmnmax = 8 lnmax = 4 mband = 5 mffmem = 1
P mgfft = 45 mkmem = 14 mpssoang= 2 mpw = 3711
mqgrid = 3001 natom = 2 nfft = 91125 nkpt = 28
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 1 ntypat = 2 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 64 nfftf = 262144
================================================================================
P This job should need less than 113.197 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 7.930 Mbytes ; DEN or POT disk file : 2.002 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 = 17 ixc = 11
lmnmax = 8 lnmax = 4 mband = 5 mffmem = 1
P mgfft = 45 mkmem = 63 mpssoang= 2 mpw = 3711
mqgrid = 3001 natom = 2 nfft = 91125 nkpt = 126
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 64 nfftf = 262144
================================================================================
P This job should need less than 134.710 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 35.676 Mbytes ; DEN or POT disk file : 2.002 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 = 17 ixc = 11
lmnmax = 8 lnmax = 4 mband = 5 mffmem = 1
P mgfft = 45 mkmem = 63 mpssoang= 2 mpw = 3711
mqgrid = 3001 natom = 2 nfft = 91125 nkpt = 126
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 4 n1xccc = 1 ntypat = 2 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 64 nfftf = 262144
================================================================================
P This job should need less than 134.710 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 35.676 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0695849867E+01 1.0695849867E+01 1.0695849867E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt -1
ecut 4.00000000E+01 Hartree
ixc 11
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 6.41750992E+01
kptopt 1
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem1 14
P mkmem2 63
P mkmem3 63
natom 2
nband1 5
nband2 5
nband3 5
ndtset 3
ngfft 45 45 45
ngfftdg 64 64 64
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
pawecutdg 8.00000000E+01 Hartree
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
useylm 1
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
1.4150000000E+00 1.4150000000E+00 1.4150000000E+00
xangst2 5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
1.4150000000E+00 1.4150000000E+00 1.4150000000E+00
xangst3 -5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
1.4150000000E+00 1.4150000000E+00 1.4150000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6739624669E+00 2.6739624669E+00 2.6739624669E+00
xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.6739624669E+00 2.6739624669E+00 2.6739624669E+00
xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.6739624669E+00 2.6739624669E+00 2.6739624669E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred2 -9.3494206855E-04 9.3494206855E-04 9.3494206855E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred3 9.3494206855E-04 -9.3494206855E-04 -9.3494206855E-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 5.3479249 5.3479249 G(1)= -0.0934942 0.0934942 0.0934942
R(2)= 5.3479249 0.0000000 5.3479249 G(2)= 0.0934942 -0.0934942 0.0934942
R(3)= 5.3479249 5.3479249 0.0000000 G(3)= 0.0934942 0.0934942 -0.0934942
Unit cell volume ucvol= 3.0590453E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
ecut(hartree)= 40.000 => boxcut(ratio)= 2.04342
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
ecut(hartree)= 80.000 => boxcut(ratio)= 2.10169
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /u/phermet/ABINIT_PAW/systems/AlAs/PAW_GGA/Al.gga.uspp.paw
- pspatm: opening atomic psp file /u/phermet/ABINIT_PAW/systems/AlAs/PAW_GGA/Al.gga.uspp.paw
Paw atomic data extracted from US-psp (D.Vanderbilt): Aluminium
13.00000 3.00000 20050712 znucl, zion, pspdat
7 11 1 0 604 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.62418712
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 604 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 636 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 662 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 713 , AA= 0.70145E-04 BB= 0.16667E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
pawpsp_calc: WARNING -
Atomic data could produce inaccurate results:
Wavefunctions and pseudo-wavefunctions should
be given on a radial mesh larger than the PAW
spheres (at least 2 additional points) !
Action: check your pseudopotential file.
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /u/phermet/ABINIT_PAW/systems/AlAs/PAW_GGA/As_ps.abinit.paw
- pspatm: opening atomic psp file /u/phermet/ABINIT_PAW/systems/AlAs/PAW_GGA/As_ps.abinit.paw
arsenic ( 4elec) - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
33.00000 5.00000 20070607 znucl, zion, pspdat
7 11 1 0 613 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.20691143
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.75114E-04 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 609 , AA= 0.75114E-04 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 665 , AA= 0.75114E-04 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 697 , AA= 0.75114E-04 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
pspatm: atomic psp has been read and splines computed
3.33677592E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 3697 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 3684 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 4 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 5 by node 0
P newkpt: treating 5 bands with npw= 3701 for ikpt= 6 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 7 by node 0
P newkpt: treating 5 bands with npw= 3675 for ikpt= 8 by node 0
P newkpt: treating 5 bands with npw= 3690 for ikpt= 9 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 10 by node 0
P newkpt: treating 5 bands with npw= 3699 for ikpt= 11 by node 0
P newkpt: treating 5 bands with npw= 3689 for ikpt= 12 by node 0
P newkpt: treating 5 bands with npw= 3695 for ikpt= 13 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 14 by node 0
P newkpt: treating 5 bands with npw= 3694 for ikpt= 15 by node 1
P newkpt: treating 5 bands with npw= 3703 for ikpt= 16 by node 1
P newkpt: treating 5 bands with npw= 3696 for ikpt= 17 by node 1
P newkpt: treating 5 bands with npw= 3700 for ikpt= 18 by node 1
P newkpt: treating 5 bands with npw= 3696 for ikpt= 19 by node 1
P newkpt: treating 5 bands with npw= 3698 for ikpt= 20 by node 1
P newkpt: treating 5 bands with npw= 3697 for ikpt= 21 by node 1
P newkpt: treating 5 bands with npw= 3698 for ikpt= 22 by node 1
P newkpt: treating 5 bands with npw= 3690 for ikpt= 23 by node 1
P newkpt: treating 5 bands with npw= 3700 for ikpt= 24 by node 1
P newkpt: treating 5 bands with npw= 3702 for ikpt= 25 by node 1
P newkpt: treating 5 bands with npw= 3707 for ikpt= 26 by node 1
P newkpt: treating 5 bands with npw= 3705 for ikpt= 27 by node 1
P newkpt: treating 5 bands with npw= 3711 for ikpt= 28 by node 1
setup2: Arith. and geom. avg. npw (full set) are 3696.546 3696.541
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 nres2 diffor maxfor
ETOT 1 -8.5180554508737 -8.518E+00 1.984E-01 2.815E+01 0.000E+00 0.000E+00
ETOT 2 -8.5650809409522 -4.703E-02 1.304E-02 3.945E+00 0.000E+00 0.000E+00
ETOT 3 -8.5620867232049 2.994E-03 1.093E-03 7.851E-02 2.417E-27 2.417E-27
ETOT 4 -8.5621490957675 -6.237E-05 9.218E-06 1.198E-02 1.813E-27 6.042E-28
ETOT 5 -8.5621924802938 -4.338E-05 2.698E-06 4.642E-04 0.000E+00 6.042E-28
ETOT 6 -8.5621956335679 -3.153E-06 6.379E-07 5.235E-06 6.042E-28 0.000E+00
ETOT 7 -8.5621955926698 4.090E-08 1.350E-07 5.022E-07 5.900E-31 5.900E-31
ETOT 8 -8.5621955755263 1.714E-08 3.230E-08 7.417E-08 6.884E-31 9.834E-32
ETOT 9 -8.5621955786560 -3.130E-09 7.169E-09 9.718E-09 9.834E-32 0.000E+00
ETOT 10 -8.5621955770742 1.582E-09 1.737E-09 3.925E-10 1.180E-30 1.180E-30
ETOT 11 -8.5621955778846 -8.104E-10 3.862E-10 3.092E-11 1.180E-30 0.000E+00
ETOT 12 -8.5621955776780 2.067E-10 9.399E-11 1.465E-12 1.229E-31 1.229E-31
ETOT 13 -8.5621955775715 1.065E-10 2.074E-11 3.603E-14 1.229E-31 0.000E+00
ETOT 14 -8.5621955775752 -3.704E-12 5.141E-12 3.833E-15 0.000E+00 0.000E+00
ETOT 15 -8.5621955775749 2.203E-13 1.118E-12 7.831E-16 0.000E+00 0.000E+00
ETOT 16 -8.5621955775753 -3.944E-13 2.821E-13 4.760E-17 0.000E+00 0.000E+00
At SCF step 16, etot is converged :
for the second time, diff in etot= 3.944E-13 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01558 0.01558 0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.232921958E-03
Expectation value phase 0.000000000E+00
Ionic phase -7.500000000E-01
Total phase -7.477670780E-01
Remapping in [-1,1] -7.477670780E-01
Polarization -1.509506919E-02 (a.u. of charge)/bohr^2
Polarization -8.636607990E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01558 -0.01558 0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.232921958E-03
Expectation value phase 0.000000000E+00
Ionic phase -7.500000000E-01
Total phase -7.477670780E-01
Remapping in [-1,1] -7.477670780E-01
Polarization -1.509506919E-02 (a.u. of charge)/bohr^2
Polarization -8.636607990E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01558 0.01558 -0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.232921958E-03
Expectation value phase 0.000000000E+00
Ionic phase -7.500000000E-01
Total phase -7.477670780E-01
Remapping in [-1,1] -7.477670780E-01
Polarization -1.509506919E-02 (a.u. of charge)/bohr^2
Polarization -8.636607990E-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 berry phase: 0.780733724E-04 0.780733724E-04 0.780733724E-04
Expectation value: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.262235001E-01 -0.262235001E-01 -0.262235001E-01
Total: -0.261454268E-01 -0.261454268E-01 -0.261454268E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.446694946E-02 0.446694946E-02 0.446694946E-02
Expectation value: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.150037133E+01 -0.150037133E+01 -0.150037133E+01
Total: -0.149590438E+01 -0.149590438E+01 -0.149590438E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.09255444E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.09255444E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.09255444E-04 sigma(2 1)= 0.00000000E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = -0.390474723024486
Compensation charge over fine fft grid = -0.390469149001802
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.12383 0.15529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.15529 0.19251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04957 0.00000 0.00000 0.05811 0.00000 0.00000
0.00000 0.00000 0.00000 0.04957 0.00000 0.00000 0.05811 0.00000
0.00000 0.00000 0.00000 0.00000 0.04957 0.00000 0.00000 0.05811
0.00000 0.00000 0.05811 0.00000 0.00000 0.06703 0.00000 0.00000
0.00000 0.00000 0.00000 0.05811 0.00000 0.00000 0.06703 0.00000
0.00000 0.00000 0.00000 0.00000 0.05811 0.00000 0.00000 0.06703
Atom # 2
-0.05415 -0.16967 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.16967 -0.56726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08140 0.00000 0.00000 -0.36006 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08140 0.00000 0.00000 -0.36006 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08140 0.00000 0.00000 -0.36006
0.00000 0.00000 -0.36006 0.00000 0.00000 -1.72504 0.00000 0.00000
0.00000 0.00000 0.00000 -0.36006 0.00000 0.00000 -1.72504 0.00000
0.00000 0.00000 0.00000 0.00000 -0.36006 0.00000 0.00000 -1.72504
Augmentation waves occupancies Rhoij:
Atom # 1
1.98762 -0.39247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.39247 0.10519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.51249 0.00000 0.00000 -0.36098 0.00000 0.00000
0.00000 0.00000 0.00000 1.51249 0.00000 0.00000 -0.36098 0.00000
0.00000 0.00000 0.00000 0.00000 1.51249 0.00000 0.00000 -0.36098
0.00000 0.00000 -0.36098 0.00000 0.00000 0.10543 0.00000 0.00000
0.00000 0.00000 0.00000 -0.36098 0.00000 0.00000 0.10543 0.00000
0.00000 0.00000 0.00000 0.00000 -0.36098 0.00000 0.00000 0.10543
Atom # 2
2.43887 -0.14774 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.14774 0.01660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.80509 0.00000 0.00000 -0.06429 0.00000 0.00000
0.00000 0.00000 0.00000 1.80509 0.00000 0.00000 -0.06429 0.00000
0.00000 0.00000 0.00000 0.00000 1.80509 0.00000 0.00000 -0.06429
0.00000 0.00000 -0.06429 0.00000 0.00000 0.00256 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06429 0.00000 0.00000 0.00256 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06429 0.00000 0.00000 0.00256
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.0185E-15; max= 2.8209E-13
-0.0833 -0.1667 0.0000 1 2.82086E-13 kpt; spin; max resid(k); each band:
3.45E-20 6.07E-21 1.91E-22 1.06E-21 2.82E-13
-0.0833 -0.3333 0.0000 1 2.61784E-20 kpt; spin; max resid(k); each band:
2.62E-20 7.41E-21 9.03E-23 1.51E-21 1.23E-20
-0.1667 -0.2500 0.0000 1 7.54320E-19 kpt; spin; max resid(k); each band:
1.82E-20 6.84E-21 1.08E-21 6.49E-23 7.54E-19
-0.0833 -0.2500 0.0833 1 4.18471E-16 kpt; spin; max resid(k); each band:
2.43E-20 6.78E-21 1.21E-21 6.42E-22 4.18E-16
-0.0833 0.5000 0.0000 1 2.10177E-20 kpt; spin; max resid(k); each band:
2.10E-20 4.56E-21 1.38E-21 7.81E-23 1.23E-20
-0.1667 -0.4167 0.0000 1 1.75323E-20 kpt; spin; max resid(k); each band:
1.75E-20 5.16E-21 2.09E-21 6.66E-23 1.07E-20
-0.0833 -0.4167 0.0833 1 2.57983E-18 kpt; spin; max resid(k); each band:
1.96E-20 5.30E-21 1.92E-21 3.62E-22 2.58E-18
-0.2500 -0.3333 0.0000 1 6.32482E-20 kpt; spin; max resid(k); each band:
1.67E-20 5.97E-21 7.80E-22 7.12E-23 6.32E-20
-0.1667 -0.3333 0.0833 1 3.36344E-20 kpt; spin; max resid(k); each band:
1.59E-20 5.65E-21 1.45E-21 9.51E-22 3.36E-20
-0.0833 -0.3333 0.1667 1 7.39016E-17 kpt; spin; max resid(k); each band:
1.44E-20 7.29E-21 1.47E-21 1.38E-21 7.39E-17
-0.0833 0.3333 0.0000 1 2.43130E-20 kpt; spin; max resid(k); each band:
2.43E-20 6.23E-21 1.16E-21 4.76E-23 1.26E-20
-0.1667 0.4167 0.0000 1 1.47672E-20 kpt; spin; max resid(k); each band:
1.48E-20 4.90E-21 2.16E-21 7.28E-23 1.22E-20
-0.2500 0.5000 0.0000 1 1.13095E-20 kpt; spin; max resid(k); each band:
1.13E-20 3.70E-21 2.42E-21 7.24E-23 8.11E-21
-0.1667 0.5000 0.0833 1 1.21925E-20 kpt; spin; max resid(k); each band:
1.05E-20 4.15E-21 2.35E-21 1.32E-21 1.22E-20
-0.3333 -0.4167 0.0000 1 3.92237E-20 kpt; spin; max resid(k); each band:
1.34E-20 3.66E-21 9.55E-22 8.98E-23 3.92E-20
-0.2500 -0.4167 0.0833 1 2.45952E-20 kpt; spin; max resid(k); each band:
1.18E-20 3.49E-21 1.63E-21 1.60E-21 2.46E-20
-0.1667 -0.4167 0.1667 1 1.96236E-18 kpt; spin; max resid(k); each band:
6.15E-21 3.86E-21 2.53E-21 4.57E-21 1.96E-18
-0.0833 -0.4167 0.2500 1 8.46055E-21 kpt; spin; max resid(k); each band:
7.50E-21 3.47E-21 2.23E-21 1.78E-21 8.46E-21
-0.0833 0.1667 0.0000 1 3.19194E-20 kpt; spin; max resid(k); each band:
3.19E-20 7.84E-21 6.73E-22 6.19E-23 2.98E-20
-0.1667 0.2500 0.0000 1 2.26797E-20 kpt; spin; max resid(k); each band:
2.25E-20 8.58E-21 9.92E-22 5.84E-23 2.27E-20
-0.2500 0.3333 0.0000 1 1.12353E-20 kpt; spin; max resid(k); each band:
1.12E-20 5.86E-21 1.90E-21 6.71E-23 9.12E-21
-0.3333 0.4167 0.0000 1 8.29810E-21 kpt; spin; max resid(k); each band:
7.56E-21 1.96E-21 2.39E-21 8.00E-23 8.30E-21
-0.4167 0.5000 0.0000 1 2.62876E-20 kpt; spin; max resid(k); each band:
9.58E-21 8.09E-22 1.27E-21 1.00E-22 2.63E-20
-0.3333 0.5000 0.0833 1 1.67598E-20 kpt; spin; max resid(k); each band:
7.95E-21 9.46E-22 2.10E-21 1.91E-21 1.68E-20
-0.2500 0.5000 0.1667 1 1.95761E-20 kpt; spin; max resid(k); each band:
4.67E-21 1.12E-21 2.30E-21 5.77E-21 1.96E-20
-0.0833 0.0000 0.0000 1 3.59080E-20 kpt; spin; max resid(k); each band:
3.59E-20 3.88E-21 2.07E-22 2.07E-22 1.99E-20
-0.2500 0.0000 0.0000 1 2.96234E-20 kpt; spin; max resid(k); each band:
2.96E-20 7.83E-21 1.46E-22 1.46E-22 1.29E-20
-0.4167 0.0000 0.0000 1 2.32260E-20 kpt; spin; max resid(k); each band:
2.32E-20 5.23E-21 5.42E-23 5.42E-23 1.26E-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 1.41500000000000 1.41500000000000 1.41500000000000
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= 10.695849867464 10.695849867464 10.695849867464 bohr
= 5.660000000000 5.660000000000 5.660000000000 angstroms
prteigrs : about to open file tffield_1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.04115 Average Vxc (hartree)= -0.34151
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38381 -0.02144 0.02558 0.02944 0.16535
kpt# 2, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.36078 -0.10869 0.01054 0.01120 0.15050
kpt# 3, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.37123 -0.06112 0.00429 0.00484 0.15855
kpt# 4, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.36570 -0.08438 -0.01290 0.01982 0.17502
kpt# 5, nband= 5, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.33978 -0.15825 -0.00395 0.00830 0.14058
kpt# 6, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.34654 -0.12963 -0.02315 -0.00467 0.15381
kpt# 7, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.34105 -0.14585 -0.02762 0.00367 0.16323
kpt# 8, nband= 5, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.35412 -0.09887 -0.01956 -0.01387 0.13486
kpt# 9, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.34985 -0.11223 -0.03481 -0.00667 0.16058
kpt# 10, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.34227 -0.12811 -0.05567 0.00126 0.18291
kpt# 11, nband= 5, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.35188 -0.13165 -0.00537 0.01929 0.14610
kpt# 12, nband= 5, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.33536 -0.15283 -0.04104 0.00228 0.15702
kpt# 13, nband= 5, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.33230 -0.14195 -0.05720 -0.01623 0.13789
kpt# 14, nband= 5, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.33129 -0.14890 -0.05611 -0.01339 0.16432
kpt# 15, nband= 5, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.33570 -0.13127 -0.03694 -0.02739 0.11582
kpt# 16, nband= 5, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.33329 -0.13451 -0.05297 -0.02830 0.14205
kpt# 17, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.32942 -0.13951 -0.06964 -0.02757 0.18764
kpt# 18, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.32559 -0.14356 -0.08070 -0.02186 0.15662
kpt# 19, nband= 5, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.37756 -0.05250 0.01003 0.03632 0.16173
kpt# 20, nband= 5, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.35544 -0.10903 -0.03562 0.02147 0.17476
kpt# 21, nband= 5, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.33334 -0.13921 -0.07277 -0.00132 0.15502
kpt# 22, nband= 5, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.32299 -0.14623 -0.07937 -0.02237 0.12730
kpt# 23, nband= 5, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.32243 -0.15169 -0.04595 -0.03440 0.10505
kpt# 24, nband= 5, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.32183 -0.14807 -0.06404 -0.03920 0.13154
kpt# 25, nband= 5, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.32122 -0.14383 -0.07617 -0.04828 0.18043
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-0.39040 0.01519 0.04115 0.04115 0.13905
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.37171 -0.08093 0.02601 0.02601 0.14005
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord)
-0.34596 -0.15059 0.01465 0.01465 0.12497
,Min el dens= 2.5702E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 2.5843E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7344
,Max el dens= 9.7647E-02 el/bohr^3 at reduced coord. 0.1719 0.1719 0.4844
, next max= 9.7647E-02 el/bohr^3 at reduced coord. 0.1719 0.4844 0.1719
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.18237796600883E+00
Hartree energy = 8.11554523287856E-01
XC energy = -1.57023554950798E+01
Ewald energy = -8.41183224570540E+00
PspCore energy = 1.09078997804608E+00
Loc. psp. energy= -2.09609321875469E+00
Spherical terms = 1.25633629141071E+01
>>>>>>>>> Etotal= -8.56219557809005E+00
"Double-counting" decomposition of free energy:
Band energy = -1.02585203721918E+00
Ewald energy = -8.41183224570540E+00
PspCore energy = 1.09078997804608E+00
Dble-C XC-energy= -1.30292373757763E+01
Spherical terms = 1.28139361030794E+01
>>>> Etotal (DC)= -8.56219557757534E+00
>Total energy in eV = -2.32989196039608E+02
>Total DC energy in eV = -2.32989196025602E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.09255444E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.09255444E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.09255444E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.2144E+00 GPa]
- sigma(1 1)= -3.21440571E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.21440571E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.21440571E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3479249 5.3479249 G(1)= -0.0934942 0.0934942 0.0934942
R(2)= 5.3479249 0.0000000 5.3479249 G(2)= 0.0934942 -0.0934942 0.0934942
R(3)= 5.3479249 5.3479249 0.0000000 G(3)= 0.0934942 0.0934942 -0.0934942
Unit cell volume ucvol= 3.0590453E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
ecut(hartree)= 40.000 => boxcut(ratio)= 2.04342
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
ecut(hartree)= 80.000 => boxcut(ratio)= 2.10169
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 3697 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 3684 for ikpt= 4 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 5 by node 0
P newkpt: treating 5 bands with npw= 3684 for ikpt= 6 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 7 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 8 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 9 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 10 by node 0
P newkpt: treating 5 bands with npw= 3701 for ikpt= 11 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 12 by node 0
P newkpt: treating 5 bands with npw= 3675 for ikpt= 13 by node 0
P newkpt: treating 5 bands with npw= 3690 for ikpt= 14 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 15 by node 0
P newkpt: treating 5 bands with npw= 3675 for ikpt= 16 by node 0
P newkpt: treating 5 bands with npw= 3701 for ikpt= 17 by node 0
P newkpt: treating 5 bands with npw= 3690 for ikpt= 18 by node 0
P newkpt: treating 5 bands with npw= 3690 for ikpt= 19 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 20 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 21 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 22 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 23 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 24 by node 0
P newkpt: treating 5 bands with npw= 3699 for ikpt= 25 by node 0
P newkpt: treating 5 bands with npw= 3689 for ikpt= 26 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 27 by node 0
P newkpt: treating 5 bands with npw= 3695 for ikpt= 28 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 29 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 30 by node 0
P newkpt: treating 5 bands with npw= 3694 for ikpt= 31 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 32 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 33 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 34 by node 0
P newkpt: treating 5 bands with npw= 3694 for ikpt= 35 by node 0
P newkpt: treating 5 bands with npw= 3695 for ikpt= 36 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 37 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 38 by node 0
P newkpt: treating 5 bands with npw= 3689 for ikpt= 39 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 40 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 41 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 42 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 43 by node 0
P newkpt: treating 5 bands with npw= 3699 for ikpt= 44 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 45 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 46 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 47 by node 0
P newkpt: treating 5 bands with npw= 3698 for ikpt= 48 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 49 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 3696.546 3696.541
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 nres2 diffor maxfor
ETOT 1 -8.5167053820795 -8.517E+00 2.213E-01 2.768E+01 2.358E-03 2.358E-03
ETOT 2 -8.5652410253126 -4.854E-02 1.005E-02 4.079E+00 2.325E-03 3.283E-05
ETOT 3 -8.5620726744222 3.168E-03 2.142E-04 7.994E-02 8.564E-04 8.892E-04
ETOT 4 -8.5621429818076 -7.031E-05 2.028E-05 1.248E-02 1.441E-04 1.033E-03
ETOT 5 -8.5621875805766 -4.460E-05 2.716E-06 5.012E-04 3.984E-05 9.934E-04
ETOT 6 -8.5621907288025 -3.148E-06 6.088E-07 7.983E-06 1.142E-05 9.820E-04
ETOT 7 -8.5621906296910 9.911E-08 1.305E-07 8.685E-07 1.152E-05 9.935E-04
ETOT 8 -8.5621906153259 1.437E-08 3.055E-08 1.240E-07 2.499E-06 9.960E-04
ETOT 9 -8.5621906195479 -4.222E-09 6.820E-09 1.246E-08 9.539E-07 9.951E-04
ETOT 10 -8.5621906178030 1.745E-09 1.621E-09 8.232E-10 2.156E-07 9.948E-04
ETOT 11 -8.5621906182283 -4.253E-10 3.550E-10 9.915E-11 6.332E-08 9.949E-04
ETOT 12 -8.5621906184211 -1.928E-10 8.569E-11 7.859E-12 3.821E-08 9.949E-04
ETOT 13 -8.5621906183037 1.174E-10 1.852E-11 5.718E-14 6.986E-09 9.949E-04
ETOT 14 -8.5621906182932 1.049E-11 4.570E-12 8.041E-15 3.186E-09 9.949E-04
ETOT 15 -8.5621906182920 1.192E-12 9.680E-13 9.653E-16 6.508E-11 9.949E-04
ETOT 16 -8.5621906182919 5.329E-14 2.439E-13 2.321E-17 1.115E-10 9.949E-04
ETOT 17 -8.5621906182920 -4.974E-14 5.093E-14 7.526E-19 7.198E-12 9.949E-04
At SCF step 17, etot is converged :
for the second time, diff in etot= 4.974E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01558 0.01558 0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.031624658E-03
Expectation value phase -6.818392332E-07
Ionic phase -7.528048262E-01
Total phase -7.497738834E-01
Remapping in [-1,1] -7.497738834E-01
Polarization -1.513558028E-02 (a.u. of charge)/bohr^2
Polarization -8.659786318E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01558 -0.01558 0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.434783613E-03
Expectation value phase 6.818392332E-07
Ionic phase -7.471951738E-01
Total phase -7.457597083E-01
Remapping in [-1,1] -7.457597083E-01
Polarization -1.505454669E-02 (a.u. of charge)/bohr^2
Polarization -8.613423143E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01558 0.01558 -0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.434783613E-03
Expectation value phase 6.818392332E-07
Ionic phase -7.471951738E-01
Total phase -7.457597083E-01
Remapping in [-1,1] -7.457597083E-01
Polarization -1.505454669E-02 (a.u. of charge)/bohr^2
Polarization -8.613423143E-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 berry phase: 0.501667310E-04 0.780832386E-04 0.780832386E-04
Expectation value: 0.238402816E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.261254303E-01 -0.262235001E-01 -0.262235001E-01
Total: -0.260752398E-01 -0.261454169E-01 -0.261454169E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.287027760E-02 0.446751396E-02 0.446751396E-02
Expectation value: 0.136401605E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.149476029E+01 -0.150037133E+01 -0.150037133E+01
Total: -0.149188865E+01 -0.149590382E+01 -0.149590382E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.09249577E-04 sigma(3 2)= -5.55770234E-06
sigma(2 2)= -1.09295695E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.09295695E-04 sigma(2 1)= 0.00000000E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = -0.390474756883177
Compensation charge over fine fft grid = -0.390469160288474
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.12382 0.15529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.15529 0.19251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04957 0.00000 0.00000 0.05811 0.00000 0.00000
0.00000 0.00000 0.00000 0.04957 0.00000 0.00000 0.05811 0.00000
0.00000 0.00000 0.00000 0.00000 0.04957 0.00000 0.00000 0.05811
0.00000 0.00000 0.05811 0.00000 0.00000 0.06703 0.00000 0.00000
0.00000 0.00000 0.00000 0.05811 0.00000 0.00000 0.06703 0.00000
0.00000 0.00000 0.00000 0.00000 0.05811 0.00000 0.00000 0.06703
Atom # 2
-0.05415 -0.16967 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003
-0.16967 -0.56726 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00010
0.00000 0.00000 -0.08140 0.00000 0.00000 -0.36006 0.00001 0.00000
0.00000 0.00000 0.00000 -0.08140 0.00000 0.00001 -0.36006 0.00000
-0.00001 -0.00002 0.00000 0.00000 -0.08140 0.00000 0.00000 -0.36006
0.00000 0.00000 -0.36006 0.00001 0.00000 -1.72504 0.00004 0.00000
0.00000 0.00000 0.00001 -0.36006 0.00000 0.00004 -1.72504 0.00000
-0.00003 -0.00010 0.00000 0.00000 -0.36006 0.00000 0.00000 -1.72504
Augmentation waves occupancies Rhoij:
Atom # 1
1.98763 -0.39248 0.00000 0.00000 -0.00473 0.00000 0.00000 0.00172
-0.39248 0.10519 0.00000 0.00000 0.00148 0.00000 0.00000 -0.00060
0.00000 0.00000 1.51252 0.00845 0.00000 -0.36099 -0.00268 0.00000
0.00000 0.00000 0.00845 1.51252 0.00000 -0.00268 -0.36099 0.00000
-0.00473 0.00148 0.00000 0.00000 1.51246 0.00000 0.00000 -0.36097
0.00000 0.00000 -0.36099 -0.00268 0.00000 0.10543 0.00096 0.00000
0.00000 0.00000 -0.00268 -0.36099 0.00000 0.00096 0.10543 0.00000
0.00172 -0.00060 0.00000 0.00000 -0.36097 0.00000 0.00000 0.10543
Atom # 2
2.43888 -0.14774 0.00000 0.00000 -0.00184 0.00000 0.00000 0.00015
-0.14774 0.01660 0.00000 0.00000 0.00040 0.00000 0.00000 -0.00002
0.00000 0.00000 1.80510 0.00196 0.00000 -0.06429 -0.00023 0.00000
0.00000 0.00000 0.00196 1.80510 0.00000 -0.00023 -0.06429 0.00000
-0.00184 0.00040 0.00000 0.00000 1.80509 0.00000 0.00000 -0.06429
0.00000 0.00000 -0.06429 -0.00023 0.00000 0.00256 0.00001 0.00000
0.00000 0.00000 -0.00023 -0.06429 0.00000 0.00001 0.00256 0.00000
0.00015 -0.00002 0.00000 0.00000 -0.06429 0.00000 0.00000 0.00256
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4772E-16; max= 5.0928E-14
-0.0833 -0.1667 0.0000 1 5.09281E-14 kpt; spin; max resid(k); each band:
8.73E-22 1.42E-22 5.69E-23 6.77E-23 5.09E-14
-0.1667 -0.0833 0.0000 1 3.22176E-14 kpt; spin; max resid(k); each band:
8.23E-22 1.55E-22 6.55E-23 5.83E-23 3.22E-14
-0.0833 -0.3333 0.0000 1 5.29626E-22 kpt; spin; max resid(k); each band:
5.30E-22 1.33E-22 3.26E-23 8.40E-23 3.00E-22
-0.1667 -0.2500 0.0000 1 3.99109E-20 kpt; spin; max resid(k); each band:
4.21E-22 1.62E-22 6.06E-23 7.43E-23 3.99E-20
-0.0833 -0.2500 0.0833 1 6.22438E-17 kpt; spin; max resid(k); each band:
5.06E-22 1.33E-22 1.09E-22 1.84E-23 6.22E-17
-0.2500 -0.1667 0.0000 1 4.13553E-20 kpt; spin; max resid(k); each band:
5.05E-22 1.78E-22 9.81E-23 3.92E-23 4.14E-20
-0.3333 -0.0833 0.0000 1 5.68258E-22 kpt; spin; max resid(k); each band:
5.68E-22 1.65E-22 7.38E-23 3.03E-23 3.01E-22
-0.2500 -0.0833 0.0833 1 5.47829E-16 kpt; spin; max resid(k); each band:
5.66E-22 1.74E-22 2.68E-23 8.71E-23 5.48E-16
-0.1667 -0.0833 0.1667 1 8.60030E-16 kpt; spin; max resid(k); each band:
4.93E-22 1.65E-22 4.56E-23 1.01E-22 8.60E-16
-0.0833 0.5000 0.0000 1 4.21767E-22 kpt; spin; max resid(k); each band:
4.22E-22 4.53E-23 4.98E-23 6.14E-23 2.55E-22
-0.1667 -0.4167 0.0000 1 3.53379E-22 kpt; spin; max resid(k); each band:
3.53E-22 9.70E-23 9.71E-23 6.25E-23 1.78E-22
-0.0833 -0.4167 0.0833 1 2.24612E-20 kpt; spin; max resid(k); each band:
4.44E-22 5.65E-23 1.01E-22 2.12E-23 2.25E-20
-0.2500 -0.3333 0.0000 1 2.91248E-21 kpt; spin; max resid(k); each band:
3.71E-22 1.51E-22 7.25E-23 5.96E-23 2.91E-21
-0.1667 -0.3333 0.0833 1 5.43418E-22 kpt; spin; max resid(k); each band:
3.11E-22 1.10E-22 1.26E-22 3.58E-23 5.43E-22
-0.0833 -0.3333 0.1667 1 1.40977E-17 kpt; spin; max resid(k); each band:
3.93E-22 6.85E-23 2.69E-22 2.86E-23 1.41E-17
-0.3333 -0.2500 0.0000 1 2.79295E-21 kpt; spin; max resid(k); each band:
4.55E-22 1.62E-22 7.31E-23 5.71E-23 2.79E-21
-0.4167 -0.1667 0.0000 1 4.82373E-22 kpt; spin; max resid(k); each band:
4.82E-22 1.45E-22 8.03E-23 6.06E-23 2.48E-22
-0.3333 -0.1667 0.0833 1 8.98175E-22 kpt; spin; max resid(k); each band:
4.57E-22 1.51E-22 5.31E-23 1.02E-22 8.98E-22
-0.2500 -0.1667 0.1667 1 4.62272E-21 kpt; spin; max resid(k); each band:
3.56E-22 1.37E-22 5.16E-23 1.23E-22 4.62E-21
0.5000 -0.0833 0.0000 1 4.71550E-22 kpt; spin; max resid(k); each band:
4.72E-22 1.18E-22 3.71E-23 5.80E-23 1.54E-22
-0.4167 -0.0833 0.0833 1 1.85533E-20 kpt; spin; max resid(k); each band:
4.83E-22 1.25E-22 2.68E-23 7.66E-23 1.86E-20
-0.3333 -0.0833 0.1667 1 3.77217E-18 kpt; spin; max resid(k); each band:
3.98E-22 1.46E-22 8.28E-23 8.99E-23 3.77E-18
-0.2500 -0.0833 0.2500 1 1.38487E-17 kpt; spin; max resid(k); each band:
3.24E-22 1.02E-22 1.09E-22 1.10E-22 1.38E-17
-0.1667 -0.0833 0.3333 1 2.26100E-20 kpt; spin; max resid(k); each band:
3.77E-22 6.44E-23 5.73E-23 9.85E-23 2.26E-20
-0.0833 0.3333 0.0000 1 5.02833E-22 kpt; spin; max resid(k); each band:
5.03E-22 1.17E-22 4.48E-23 6.37E-23 2.87E-22
-0.1667 0.4167 0.0000 1 3.21459E-22 kpt; spin; max resid(k); each band:
3.21E-22 4.35E-23 1.00E-22 6.44E-23 2.15E-22
-0.0833 0.4167 0.0833 1 1.12216E-20 kpt; spin; max resid(k); each band:
4.75E-22 7.68E-23 7.86E-23 4.09E-23 1.12E-20
-0.2500 0.5000 0.0000 1 2.58695E-22 kpt; spin; max resid(k); each band:
2.59E-22 5.82E-23 1.42E-22 5.96E-23 2.32E-22
-0.1667 0.5000 0.0833 1 6.59936E-22 kpt; spin; max resid(k); each band:
2.45E-22 3.31E-23 1.45E-22 5.58E-23 6.60E-22
-0.0833 0.5000 0.1667 1 6.48469E-22 kpt; spin; max resid(k); each band:
3.28E-22 5.39E-23 1.93E-22 3.98E-23 6.48E-22
-0.3333 -0.4167 0.0000 1 3.07301E-22 kpt; spin; max resid(k); each band:
3.07E-22 9.81E-23 9.40E-23 6.34E-23 1.37E-22
-0.2500 -0.4167 0.0833 1 2.48521E-22 kpt; spin; max resid(k); each band:
2.49E-22 6.87E-23 1.40E-22 5.66E-23 1.30E-22
-0.1667 -0.4167 0.1667 1 2.10569E-18 kpt; spin; max resid(k); each band:
1.67E-22 2.45E-23 2.02E-22 1.11E-22 2.11E-18
-0.0833 -0.4167 0.2500 1 3.65513E-22 kpt; spin; max resid(k); each band:
2.49E-22 2.42E-23 2.98E-22 3.66E-23 3.66E-22
-0.4167 -0.3333 0.0000 1 3.77109E-22 kpt; spin; max resid(k); each band:
3.77E-22 1.03E-22 7.81E-23 6.25E-23 1.59E-22
0.5000 -0.2500 0.0000 1 3.70729E-22 kpt; spin; max resid(k); each band:
3.71E-22 1.08E-22 1.11E-22 5.88E-23 2.62E-22
-0.4167 -0.2500 0.0833 1 3.67406E-22 kpt; spin; max resid(k); each band:
3.67E-22 9.60E-23 8.21E-23 1.16E-22 2.01E-22
-0.3333 -0.2500 0.1667 1 2.91712E-22 kpt; spin; max resid(k); each band:
2.92E-22 8.65E-23 8.18E-23 1.29E-22 2.11E-22
0.4167 -0.1667 0.0000 1 3.91031E-22 kpt; spin; max resid(k); each band:
3.91E-22 1.24E-22 7.30E-23 6.28E-23 2.53E-22
0.5000 -0.1667 0.0833 1 6.73650E-22 kpt; spin; max resid(k); each band:
3.64E-22 1.05E-22 8.82E-23 8.74E-23 6.74E-22
-0.4167 -0.1667 0.1667 1 8.25825E-19 kpt; spin; max resid(k); each band:
3.26E-22 8.38E-23 1.15E-22 1.71E-22 8.26E-19
-0.3333 -0.1667 0.2500 1 1.97162E-18 kpt; spin; max resid(k); each band:
2.12E-22 5.53E-23 1.12E-22 1.98E-22 1.97E-18
-0.2500 -0.1667 0.3333 1 5.06331E-22 kpt; spin; max resid(k); each band:
2.47E-22 4.02E-23 1.12E-22 1.10E-22 5.06E-22
0.3333 -0.0833 0.0000 1 5.19033E-22 kpt; spin; max resid(k); each band:
5.19E-22 1.57E-22 2.85E-23 6.09E-23 2.55E-22
-0.4167 -0.0833 0.2500 1 2.72241E-22 kpt; spin; max resid(k); each band:
2.72E-22 6.56E-23 1.46E-22 9.10E-23 2.56E-22
-0.3333 -0.0833 0.3333 1 2.57002E-22 kpt; spin; max resid(k); each band:
2.32E-22 2.98E-23 2.07E-22 9.65E-23 2.57E-22
-0.0833 0.1667 0.0000 1 1.13627E-21 kpt; spin; max resid(k); each band:
6.80E-22 1.77E-22 2.84E-23 6.79E-23 1.14E-21
-0.1667 0.2500 0.0000 1 6.76743E-22 kpt; spin; max resid(k); each band:
4.92E-22 1.49E-22 6.67E-23 6.94E-23 6.77E-22
-0.0833 0.2500 0.0833 1 3.67243E-16 kpt; spin; max resid(k); each band:
5.74E-22 1.94E-22 3.82E-23 5.79E-23 3.67E-16
-0.2500 0.3333 0.0000 1 2.80829E-22 kpt; spin; max resid(k); each band:
2.81E-22 7.30E-23 1.48E-22 6.41E-23 2.49E-22
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
-0.000934942069 0.000934942069 0.000934942069
0.249999999997 0.250000000003 0.250000000003
rms dE/dt= 4.3445E-03; max dE/dt= 5.3125E-03; dE/dt below (all hartree)
1 0.000000000000 0.005312494407 0.005312494407
2 0.000000000000 -0.005329279182 -0.005329279182
cartesian coordinates (angstrom) at end:
1 0.00529177210800 0.00000000000000 0.00000000000000
2 1.41500000001803 1.41500000000000 1.41500000000000
cartesian forces (hartree/bohr) at end:
1 -0.00099494418131 0.00000000000000 0.00000000000000
2 0.00099494418131 0.00000000000000 0.00000000000000
frms,max,avg= 5.7443129E-04 9.9494418E-04 1.569E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.05116208355350 0.00000000000000 0.00000000000000
2 0.05116208355350 0.00000000000000 0.00000000000000
frms,max,avg= 2.9538443E-02 5.1162084E-02 8.070E-05 0.000E+00 0.000E+00 e/A
length scales= 10.695849867464 10.695849867464 10.695849867464 bohr
= 5.660000000000 5.660000000000 5.660000000000 angstroms
prteigrs : about to open file tffield_1o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.04168 Average Vxc (hartree)= -0.34151
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38382 -0.02116 0.02559 0.02910 0.16528
kpt# 2, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
-0.38381 -0.02173 0.02555 0.02980 0.16542
kpt# 3, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.36081 -0.10841 0.01044 0.01104 0.15036
kpt# 4, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.37124 -0.06089 0.00399 0.00488 0.15855
kpt# 5, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.36573 -0.08399 -0.01289 0.01935 0.17499
kpt# 6, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
-0.37122 -0.06135 0.00452 0.00488 0.15856
kpt# 7, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
-0.36074 -0.10897 0.01043 0.01159 0.15063
kpt# 8, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-0.36569 -0.08455 -0.01269 0.01977 0.17524
kpt# 9, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
-0.36571 -0.08420 -0.01311 0.01988 0.17481
kpt# 10, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.33985 -0.15796 -0.00422 0.00838 0.14045
kpt# 11, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.34658 -0.12933 -0.02347 -0.00463 0.15377
kpt# 12, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.34112 -0.14553 -0.02754 0.00331 0.16315
kpt# 13, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.35414 -0.09870 -0.01976 -0.01385 0.13488
kpt# 14, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.34989 -0.11187 -0.03485 -0.00703 0.16065
kpt# 15, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.34234 -0.12771 -0.05566 0.00085 0.18261
kpt# 16, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
-0.35411 -0.09904 -0.01935 -0.01388 0.13483
kpt# 17, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
-0.34649 -0.12993 -0.02284 -0.00471 0.15384
kpt# 18, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-0.34983 -0.11240 -0.03456 -0.00678 0.16064
kpt# 19, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
-0.34986 -0.11207 -0.03507 -0.00656 0.16051
kpt# 20, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
-0.33971 -0.15854 -0.00369 0.00824 0.14070
kpt# 21, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
-0.34100 -0.14613 -0.02723 0.00346 0.16341
kpt# 22, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-0.34226 -0.12827 -0.05548 0.00120 0.18301
kpt# 23, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
-0.34229 -0.12795 -0.05587 0.00133 0.18280
kpt# 24, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
-0.34110 -0.14558 -0.02801 0.00388 0.16304
kpt# 25, nband= 5, wtk= 0.00926, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.35192 -0.13141 -0.00561 0.01936 0.14597
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.33541 -0.15256 -0.04128 0.00233 0.15698
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.0833 0.4167 0.0833 (reduced coord)
-0.34110 -0.14562 -0.02764 0.00352 0.16309
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.33235 -0.14168 -0.05747 -0.01620 0.13790
kpt# 29, nband= 5, wtk= 0.00926, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.33135 -0.14861 -0.05620 -0.01356 0.16436
kpt# 30, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.1667 (reduced coord)
-0.33135 -0.14866 -0.05599 -0.01370 0.16397
kpt# 31, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.33572 -0.13117 -0.03706 -0.02738 0.11585
kpt# 32, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.33333 -0.13424 -0.05306 -0.02850 0.14212
kpt# 33, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.32948 -0.13918 -0.06962 -0.02789 0.18763
kpt# 34, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.32566 -0.14329 -0.08058 -0.02220 0.15624
kpt# 35, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
-0.33569 -0.13138 -0.03681 -0.02740 0.11579
kpt# 36, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.33226 -0.14223 -0.05694 -0.01626 0.13788
kpt# 37, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.2500 0.0833 (reduced coord)
-0.33327 -0.13464 -0.05274 -0.02843 0.14206
kpt# 38, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.1667 (reduced coord)
-0.33330 -0.13439 -0.05321 -0.02818 0.14204
kpt# 39, nband= 5, wtk= 0.00926, kpt= 0.4167 -0.1667 0.0000 (reduced coord)
-0.33530 -0.15310 -0.04080 0.00223 0.15705
kpt# 40, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.1667 0.0833 (reduced coord)
-0.33125 -0.14917 -0.05573 -0.01357 0.16438
kpt# 41, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.1667 (reduced coord)
-0.32940 -0.13966 -0.06941 -0.02767 0.18767
kpt# 42, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.2500 (reduced coord)
-0.32944 -0.13936 -0.06987 -0.02745 0.18759
kpt# 43, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.3333 (reduced coord)
-0.33133 -0.14863 -0.05649 -0.01321 0.16426
kpt# 44, nband= 5, wtk= 0.00926, kpt= 0.3333 -0.0833 0.0000 (reduced coord)
-0.35184 -0.13190 -0.00514 0.01923 0.14624
kpt# 45, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.2500 (reduced coord)
-0.32558 -0.14371 -0.08052 -0.02192 0.15662
kpt# 46, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.3333 (reduced coord)
-0.32561 -0.14341 -0.08089 -0.02179 0.15661
kpt# 47, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.37756 -0.05234 0.00985 0.03635 0.16161
kpt# 48, nband= 5, wtk= 0.00926, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.35545 -0.10889 -0.03576 0.02150 0.17471
kpt# 49, nband= 5, wtk= 0.00926, kpt= -0.0833 0.2500 0.0833 (reduced coord)
-0.36571 -0.08427 -0.01297 0.01981 0.17486
kpt# 50, nband= 5, wtk= 0.00926, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.33336 -0.13906 -0.07291 -0.00130 0.15502
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.5702E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 2.5835E-03 el/bohr^3 at reduced coord. 0.7344 0.7656 0.7500
,Max el dens= 9.7764E-02 el/bohr^3 at reduced coord. 0.4844 0.1719 0.1719
, next max= 9.7764E-02 el/bohr^3 at reduced coord. 0.1719 0.1719 0.1719
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.18238288842562E+00
Hartree energy = 8.11557349141430E-01
XC energy = -1.57023568976621E+01
Ewald energy = -8.41182197596512E+00
PspCore energy = 1.09078997804608E+00
Loc. psp. energy= -2.09610510390878E+00
Spherical terms = 1.25633631436423E+01
>>>>>>>>> Etotal= -8.56219061828064E+00
"Double-counting" decomposition of free energy:
Band energy = -1.02585444010781E+00
Ewald energy = -8.41182197596512E+00
PspCore energy = 1.09078997804608E+00
Dble-C XC-energy= -1.30292401931400E+01
Spherical terms = 1.28139360128748E+01
>>>> Etotal (DC)= -8.56219061829198E+00
>Total energy in eV = -2.32989061076327E+02
>Total DC energy in eV = -2.32989061076636E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.09249577E-04 sigma(3 2)= -5.55770234E-06
sigma(2 2)= -1.09295695E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.09295695E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.2151E+00 GPa]
- sigma(1 1)= -3.21423311E+00 sigma(3 2)= -1.63513227E-01
- sigma(2 2)= -3.21558995E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.21558995E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3479249 5.3479249 G(1)= -0.0934942 0.0934942 0.0934942
R(2)= 5.3479249 0.0000000 5.3479249 G(2)= 0.0934942 -0.0934942 0.0934942
R(3)= 5.3479249 5.3479249 0.0000000 G(3)= 0.0934942 0.0934942 -0.0934942
Unit cell volume ucvol= 3.0590453E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
ecut(hartree)= 40.000 => boxcut(ratio)= 2.04342
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
ecut(hartree)= 80.000 => boxcut(ratio)= 2.10169
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 3697 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 3684 for ikpt= 4 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 5 by node 0
P newkpt: treating 5 bands with npw= 3684 for ikpt= 6 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 7 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 8 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 9 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 10 by node 0
P newkpt: treating 5 bands with npw= 3701 for ikpt= 11 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 12 by node 0
P newkpt: treating 5 bands with npw= 3675 for ikpt= 13 by node 0
P newkpt: treating 5 bands with npw= 3690 for ikpt= 14 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 15 by node 0
P newkpt: treating 5 bands with npw= 3675 for ikpt= 16 by node 0
P newkpt: treating 5 bands with npw= 3701 for ikpt= 17 by node 0
P newkpt: treating 5 bands with npw= 3690 for ikpt= 18 by node 0
P newkpt: treating 5 bands with npw= 3690 for ikpt= 19 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 20 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 21 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 22 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 23 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 24 by node 0
P newkpt: treating 5 bands with npw= 3699 for ikpt= 25 by node 0
P newkpt: treating 5 bands with npw= 3689 for ikpt= 26 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 27 by node 0
P newkpt: treating 5 bands with npw= 3695 for ikpt= 28 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 29 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 30 by node 0
P newkpt: treating 5 bands with npw= 3694 for ikpt= 31 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 32 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 33 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 34 by node 0
P newkpt: treating 5 bands with npw= 3694 for ikpt= 35 by node 0
P newkpt: treating 5 bands with npw= 3695 for ikpt= 36 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 37 by node 0
P newkpt: treating 5 bands with npw= 3703 for ikpt= 38 by node 0
P newkpt: treating 5 bands with npw= 3689 for ikpt= 39 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 40 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 41 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 42 by node 0
P newkpt: treating 5 bands with npw= 3692 for ikpt= 43 by node 0
P newkpt: treating 5 bands with npw= 3699 for ikpt= 44 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 45 by node 0
P newkpt: treating 5 bands with npw= 3700 for ikpt= 46 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 47 by node 0
P newkpt: treating 5 bands with npw= 3698 for ikpt= 48 by node 0
P newkpt: treating 5 bands with npw= 3696 for ikpt= 49 by node 0
P newkpt: treating 5 bands with npw= 3697 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 3696.546 3696.541
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 nres2 diffor maxfor
ETOT 1 -8.5169897696804 -8.517E+00 2.232E-01 2.768E+01 4.841E-04 4.841E-04
ETOT 2 -8.5652407621172 -4.825E-02 1.305E-02 4.076E+00 2.270E-03 1.786E-03
ETOT 3 -8.5620724755393 3.168E-03 1.152E-03 7.975E-02 6.910E-04 1.095E-03
ETOT 4 -8.5621432269175 -7.075E-05 2.447E-05 1.237E-02 1.588E-04 9.360E-04
ETOT 5 -8.5621876070851 -4.438E-05 2.723E-06 4.985E-04 6.321E-05 9.992E-04
ETOT 6 -8.5621907248430 -3.118E-06 6.025E-07 8.266E-06 1.426E-05 1.013E-03
ETOT 7 -8.5621906284307 9.641E-08 1.355E-07 8.814E-07 1.630E-05 9.971E-04
ETOT 8 -8.5621906164181 1.201E-08 3.128E-08 1.226E-07 3.489E-06 9.937E-04
ETOT 9 -8.5621906197563 -3.338E-09 7.314E-09 1.296E-08 1.255E-06 9.949E-04
ETOT 10 -8.5621906176754 2.081E-09 1.715E-09 9.218E-10 2.684E-07 9.952E-04
ETOT 11 -8.5621906181664 -4.909E-10 3.945E-10 1.232E-10 8.636E-08 9.951E-04
ETOT 12 -8.5621906184185 -2.522E-10 9.395E-11 7.750E-12 4.448E-08 9.951E-04
ETOT 13 -8.5621906183026 1.159E-10 2.130E-11 6.645E-14 9.130E-09 9.950E-04
ETOT 14 -8.5621906182919 1.068E-11 5.183E-12 6.147E-15 4.179E-09 9.950E-04
ETOT 15 -8.5621906182916 3.375E-13 1.153E-12 7.946E-16 2.948E-10 9.950E-04
ETOT 16 -8.5621906182921 -4.974E-13 2.864E-13 2.215E-17 1.685E-10 9.950E-04
At SCF step 16, etot is converged :
for the second time, diff in etot= 4.974E-13 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01558 0.01558 0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.434371631E-03
Expectation value phase 6.856874203E-07
Ionic phase -7.471951738E-01
Total phase -7.457601165E-01
Remapping in [-1,1] -7.457601165E-01
Polarization -1.505455493E-02 (a.u. of charge)/bohr^2
Polarization -8.613427857E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01558 -0.01558 0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.032036884E-03
Expectation value phase -6.856874203E-07
Ionic phase -7.528048262E-01
Total phase -7.497734750E-01
Remapping in [-1,1] -7.497734750E-01
Polarization -1.513557204E-02 (a.u. of charge)/bohr^2
Polarization -8.659781601E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01558 0.01558 -0.01558 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.032036884E-03
Expectation value phase -6.856874203E-07
Ionic phase -7.528048262E-01
Total phase -7.497734750E-01
Remapping in [-1,1] -7.497734750E-01
Polarization -1.513557204E-02 (a.u. of charge)/bohr^2
Polarization -8.659781601E-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 berry phase: 0.106014160E-03 0.780832429E-04 0.780832429E-04
Expectation value: -0.239748322E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.263215700E-01 -0.262235001E-01 -0.262235001E-01
Total: -0.262155798E-01 -0.261454169E-01 -0.261454169E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.606557496E-02 0.446751420E-02 0.446751420E-02
Expectation value: -0.137171433E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.150598237E+01 -0.150037133E+01 -0.150037133E+01
Total: -0.149991817E+01 -0.149590382E+01 -0.149590382E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.09249563E-04 sigma(3 2)= 5.55905616E-06
sigma(2 2)= -1.09295696E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.09295696E-04 sigma(2 1)= 0.00000000E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = -0.390474756758227
Compensation charge over fine fft grid = -0.390469160619454
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.12382 0.15529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.15529 0.19251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.04957 0.00000 0.00000 0.05811 0.00000 0.00000
0.00000 0.00000 0.00000 0.04957 0.00000 0.00000 0.05811 0.00000
0.00000 0.00000 0.00000 0.00000 0.04957 0.00000 0.00000 0.05811
0.00000 0.00000 0.05811 0.00000 0.00000 0.06703 0.00000 0.00000
0.00000 0.00000 0.00000 0.05811 0.00000 0.00000 0.06703 0.00000
0.00000 0.00000 0.00000 0.00000 0.05811 0.00000 0.00000 0.06703
Atom # 2
-0.05415 -0.16967 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003
-0.16967 -0.56726 0.00000 0.00000 0.00002 0.00000 0.00000 0.00010
0.00000 0.00000 -0.08140 0.00000 0.00000 -0.36006 -0.00001 0.00000
0.00000 0.00000 0.00000 -0.08140 0.00000 -0.00001 -0.36006 0.00000
0.00001 0.00002 0.00000 0.00000 -0.08140 0.00000 0.00000 -0.36006
0.00000 0.00000 -0.36006 -0.00001 0.00000 -1.72504 -0.00004 0.00000
0.00000 0.00000 -0.00001 -0.36006 0.00000 -0.00004 -1.72504 0.00000
0.00003 0.00010 0.00000 0.00000 -0.36006 0.00000 0.00000 -1.72504
Augmentation waves occupancies Rhoij:
Atom # 1
1.98763 -0.39248 0.00000 0.00000 0.00474 0.00000 0.00000 -0.00173
-0.39248 0.10519 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00061
0.00000 0.00000 1.51252 -0.00845 0.00000 -0.36099 0.00268 0.00000
0.00000 0.00000 -0.00845 1.51252 0.00000 0.00268 -0.36099 0.00000
0.00474 -0.00149 0.00000 0.00000 1.51246 0.00000 0.00000 -0.36097
0.00000 0.00000 -0.36099 0.00268 0.00000 0.10543 -0.00096 0.00000
0.00000 0.00000 0.00268 -0.36099 0.00000 -0.00096 0.10543 0.00000
-0.00173 0.00061 0.00000 0.00000 -0.36097 0.00000 0.00000 0.10543
Atom # 2
2.43888 -0.14774 0.00000 0.00000 0.00184 0.00000 0.00000 -0.00015
-0.14774 0.01660 0.00000 0.00000 -0.00040 0.00000 0.00000 0.00002
0.00000 0.00000 1.80510 -0.00196 0.00000 -0.06429 0.00023 0.00000
0.00000 0.00000 -0.00196 1.80510 0.00000 0.00023 -0.06429 0.00000
0.00184 -0.00040 0.00000 0.00000 1.80509 0.00000 0.00000 -0.06429
0.00000 0.00000 -0.06429 0.00023 0.00000 0.00256 -0.00001 0.00000
0.00000 0.00000 0.00023 -0.06429 0.00000 -0.00001 0.00256 0.00000
-0.00015 0.00002 0.00000 0.00000 -0.06429 0.00000 0.00000 0.00256
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.2753E-16; max= 2.8638E-13
-0.0833 -0.1667 0.0000 1 2.86384E-13 kpt; spin; max resid(k); each band:
4.43E-21 8.44E-21 3.21E-22 9.51E-22 2.86E-13
-0.1667 -0.0833 0.0000 1 8.68057E-14 kpt; spin; max resid(k); each band:
4.74E-21 8.27E-21 3.19E-22 9.77E-22 8.68E-14
-0.0833 -0.3333 0.0000 1 1.01992E-20 kpt; spin; max resid(k); each band:
4.47E-21 4.96E-21 2.06E-22 9.58E-22 1.02E-20
-0.1667 -0.2500 0.0000 1 1.25274E-18 kpt; spin; max resid(k); each band:
2.95E-21 1.60E-21 7.68E-22 2.87E-22 1.25E-18
-0.0833 -0.2500 0.0833 1 4.69503E-16 kpt; spin; max resid(k); each band:
3.73E-21 4.73E-21 8.65E-22 5.41E-22 4.70E-16
-0.2500 -0.1667 0.0000 1 4.92456E-19 kpt; spin; max resid(k); each band:
3.07E-21 1.62E-21 7.32E-22 1.35E-22 4.92E-19
-0.3333 -0.0833 0.0000 1 1.03612E-20 kpt; spin; max resid(k); each band:
4.64E-21 4.83E-21 4.18E-22 8.80E-22 1.04E-20
-0.2500 -0.0833 0.0833 1 1.62103E-15 kpt; spin; max resid(k); each band:
3.88E-21 4.74E-21 7.80E-22 5.58E-22 1.62E-15
-0.1667 -0.0833 0.1667 1 1.27184E-14 kpt; spin; max resid(k); each band:
3.86E-21 4.75E-21 8.96E-22 5.80E-22 1.27E-14
-0.0833 0.5000 0.0000 1 6.65453E-21 kpt; spin; max resid(k); each band:
4.80E-21 3.67E-21 1.35E-21 1.18E-22 6.65E-21
-0.1667 -0.4167 0.0000 1 7.37550E-21 kpt; spin; max resid(k); each band:
2.91E-21 2.58E-21 3.11E-21 7.73E-23 7.38E-21
-0.0833 -0.4167 0.0833 1 1.76860E-19 kpt; spin; max resid(k); each band:
3.99E-21 4.30E-21 3.40E-21 2.59E-22 1.77E-19
-0.2500 -0.3333 0.0000 1 4.61413E-20 kpt; spin; max resid(k); each band:
2.53E-21 1.14E-21 7.74E-22 8.01E-22 4.61E-20
-0.1667 -0.3333 0.0833 1 1.04682E-20 kpt; spin; max resid(k); each band:
2.41E-21 1.73E-21 2.50E-21 5.83E-22 1.05E-20
-0.0833 -0.3333 0.1667 1 1.33877E-16 kpt; spin; max resid(k); each band:
2.97E-21 4.28E-21 4.06E-21 2.15E-22 1.34E-16
-0.3333 -0.2500 0.0000 1 4.78196E-20 kpt; spin; max resid(k); each band:
2.78E-21 1.09E-21 6.51E-22 7.98E-22 4.78E-20
-0.4167 -0.1667 0.0000 1 7.57787E-21 kpt; spin; max resid(k); each band:
3.02E-21 2.47E-21 3.07E-21 7.70E-23 7.58E-21
-0.3333 -0.1667 0.0833 1 2.27364E-20 kpt; spin; max resid(k); each band:
2.60E-21 1.68E-21 2.35E-21 5.63E-22 2.27E-20
-0.2500 -0.1667 0.1667 1 3.19826E-20 kpt; spin; max resid(k); each band:
2.46E-21 1.73E-21 2.52E-21 4.96E-22 3.20E-20
0.5000 -0.0833 0.0000 1 6.22347E-21 kpt; spin; max resid(k); each band:
4.91E-21 3.78E-21 1.27E-21 1.09E-22 6.22E-21
-0.4167 -0.0833 0.0833 1 1.39479E-19 kpt; spin; max resid(k); each band:
4.14E-21 4.41E-21 3.13E-21 2.42E-22 1.39E-19
-0.3333 -0.0833 0.1667 1 3.74477E-17 kpt; spin; max resid(k); each band:
3.15E-21 2.94E-21 3.20E-21 2.05E-22 3.74E-17
-0.2500 -0.0833 0.2500 1 1.16302E-16 kpt; spin; max resid(k); each band:
3.13E-21 4.31E-21 3.45E-21 2.02E-22 1.16E-16
-0.1667 -0.0833 0.3333 1 1.85198E-19 kpt; spin; max resid(k); each band:
4.07E-21 4.31E-21 3.37E-21 2.49E-22 1.85E-19
-0.0833 0.3333 0.0000 1 1.75238E-20 kpt; spin; max resid(k); each band:
4.66E-21 4.32E-21 1.35E-21 1.18E-22 1.75E-20
-0.1667 0.4167 0.0000 1 5.95024E-21 kpt; spin; max resid(k); each band:
3.66E-21 3.11E-21 3.68E-21 7.46E-23 5.95E-21
-0.0833 0.4167 0.0833 1 1.71397E-19 kpt; spin; max resid(k); each band:
4.03E-21 4.35E-21 3.40E-21 2.34E-22 1.71E-19
-0.2500 0.5000 0.0000 1 6.95293E-21 kpt; spin; max resid(k); each band:
2.31E-21 1.85E-21 3.11E-21 7.91E-22 6.95E-21
-0.1667 0.5000 0.0833 1 4.63752E-21 kpt; spin; max resid(k); each band:
2.53E-21 2.78E-21 3.70E-21 2.62E-22 4.64E-21
-0.0833 0.5000 0.1667 1 5.42488E-21 kpt; spin; max resid(k); each band:
2.46E-21 2.72E-21 4.13E-21 2.52E-22 5.42E-21
-0.3333 -0.4167 0.0000 1 1.12537E-20 kpt; spin; max resid(k); each band:
2.20E-21 1.01E-21 1.86E-21 6.77E-22 1.13E-20
-0.2500 -0.4167 0.0833 1 4.20563E-21 kpt; spin; max resid(k); each band:
2.16E-21 1.47E-21 2.46E-21 1.77E-21 4.21E-21
-0.1667 -0.4167 0.1667 1 3.54181E-18 kpt; spin; max resid(k); each band:
1.28E-21 9.35E-22 3.56E-21 2.01E-21 3.54E-18
-0.0833 -0.4167 0.2500 1 8.40096E-21 kpt; spin; max resid(k); each band:
2.13E-21 2.42E-21 3.27E-21 1.57E-21 8.40E-21
-0.4167 -0.3333 0.0000 1 9.80649E-21 kpt; spin; max resid(k); each band:
2.24E-21 9.50E-22 1.78E-21 6.77E-22 9.81E-21
0.5000 -0.2500 0.0000 1 4.53029E-21 kpt; spin; max resid(k); each band:
2.37E-21 1.74E-21 2.95E-21 7.84E-22 4.53E-21
-0.4167 -0.2500 0.0833 1 4.28718E-21 kpt; spin; max resid(k); each band:
2.21E-21 1.37E-21 2.31E-21 6.48E-22 4.29E-21
-0.3333 -0.2500 0.1667 1 8.51889E-21 kpt; spin; max resid(k); each band:
2.17E-21 1.44E-21 2.53E-21 5.05E-22 8.52E-21
0.4167 -0.1667 0.0000 1 5.44742E-21 kpt; spin; max resid(k); each band:
3.71E-21 3.36E-21 3.60E-21 7.15E-23 5.45E-21
0.5000 -0.1667 0.0833 1 4.84576E-21 kpt; spin; max resid(k); each band:
2.58E-21 3.02E-21 3.53E-21 2.73E-22 4.85E-21
-0.4167 -0.1667 0.1667 1 1.92978E-17 kpt; spin; max resid(k); each band:
1.30E-21 9.06E-22 3.27E-21 2.17E-21 1.93E-17
-0.3333 -0.1667 0.2500 1 4.14333E-17 kpt; spin; max resid(k); each band:
1.26E-21 9.06E-22 3.74E-21 1.94E-21 4.14E-17
-0.2500 -0.1667 0.3333 1 5.40941E-21 kpt; spin; max resid(k); each band:
2.52E-21 2.75E-21 3.91E-21 1.96E-22 5.41E-21
0.3333 -0.0833 0.0000 1 1.02407E-20 kpt; spin; max resid(k); each band:
4.79E-21 4.22E-21 1.20E-21 1.00E-22 1.02E-20
-0.4167 -0.0833 0.2500 1 6.72722E-21 kpt; spin; max resid(k); each band:
2.25E-21 1.39E-21 2.69E-21 1.60E-21 6.73E-21
-0.3333 -0.0833 0.3333 1 6.77136E-21 kpt; spin; max resid(k); each band:
2.24E-21 2.54E-21 2.98E-21 1.53E-21 6.77E-21
-0.0833 0.1667 0.0000 1 2.36192E-20 kpt; spin; max resid(k); each band:
4.18E-21 8.22E-21 6.49E-22 4.71E-22 2.36E-20
-0.1667 0.2500 0.0000 1 2.11381E-20 kpt; spin; max resid(k); each band:
4.13E-21 6.87E-21 2.69E-21 9.54E-23 2.11E-20
-0.0833 0.2500 0.0833 1 2.62458E-15 kpt; spin; max resid(k); each band:
3.81E-21 4.90E-21 9.46E-22 5.19E-22 2.62E-15
-0.2500 0.3333 0.0000 1 5.44127E-21 kpt; spin; max resid(k); each band:
3.08E-21 3.36E-21 3.08E-21 6.01E-23 5.44E-21
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000934942069 -0.000934942069 -0.000934942069
0.249999999997 0.250000000003 0.250000000003
rms dE/dt= 4.3449E-03; max dE/dt= 5.3297E-03; dE/dt below (all hartree)
1 0.000000000000 -0.005313152633 -0.005313152633
2 0.000000000000 0.005329707915 0.005329707915
cartesian coordinates (angstrom) at end:
1 -0.00529177210800 0.00000000000000 0.00000000000000
2 1.41500000001803 1.41500000000000 1.41500000000000
cartesian forces (hartree/bohr) at end:
1 0.00099504580563 0.00000000000000 0.00000000000000
2 -0.00099504580563 0.00000000000000 0.00000000000000
frms,max,avg= 5.7448996E-04 9.9504581E-04 -1.548E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.05116730928626 0.00000000000000 0.00000000000000
2 -0.05116730928626 0.00000000000000 0.00000000000000
frms,max,avg= 2.9541460E-02 5.1167309E-02 -7.959E-05 0.000E+00 0.000E+00 e/A
length scales= 10.695849867464 10.695849867464 10.695849867464 bohr
= 5.660000000000 5.660000000000 5.660000000000 angstroms
prteigrs : about to open file tffield_1o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.04168 Average Vxc (hartree)= -0.34151
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38381 -0.02173 0.02555 0.02980 0.16542
kpt# 2, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
-0.38382 -0.02116 0.02559 0.02910 0.16528
kpt# 3, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.36074 -0.10897 0.01043 0.01159 0.15063
kpt# 4, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.37122 -0.06135 0.00452 0.00488 0.15856
kpt# 5, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.36567 -0.08476 -0.01291 0.02029 0.17506
kpt# 6, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
-0.37124 -0.06089 0.00399 0.00488 0.15855
kpt# 7, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
-0.36081 -0.10841 0.01044 0.01104 0.15036
kpt# 8, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-0.36571 -0.08420 -0.01311 0.01988 0.17481
kpt# 9, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
-0.36569 -0.08455 -0.01269 0.01977 0.17524
kpt# 10, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.33971 -0.15854 -0.00369 0.00824 0.14070
kpt# 11, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.34649 -0.12993 -0.02284 -0.00471 0.15384
kpt# 12, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.34098 -0.14617 -0.02769 0.00403 0.16330
kpt# 13, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.35411 -0.09904 -0.01935 -0.01388 0.13483
kpt# 14, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.34981 -0.11259 -0.03478 -0.00631 0.16050
kpt# 15, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.34221 -0.12850 -0.05569 0.00168 0.18321
kpt# 16, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
-0.35414 -0.09870 -0.01976 -0.01385 0.13488
kpt# 17, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
-0.34658 -0.12933 -0.02347 -0.00463 0.15377
kpt# 18, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-0.34986 -0.11207 -0.03507 -0.00656 0.16051
kpt# 19, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
-0.34983 -0.11240 -0.03456 -0.00678 0.16064
kpt# 20, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
-0.33985 -0.15796 -0.00422 0.00838 0.14045
kpt# 21, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
-0.34110 -0.14558 -0.02801 0.00388 0.16304
kpt# 22, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-0.34229 -0.12795 -0.05587 0.00133 0.18280
kpt# 23, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
-0.34226 -0.12827 -0.05548 0.00120 0.18301
kpt# 24, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
-0.34100 -0.14613 -0.02723 0.00346 0.16341
kpt# 25, nband= 5, wtk= 0.00926, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.35184 -0.13190 -0.00514 0.01923 0.14624
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.33530 -0.15310 -0.04080 0.00223 0.15705
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.0833 0.4167 0.0833 (reduced coord)
-0.34100 -0.14609 -0.02760 0.00383 0.16336
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.33226 -0.14223 -0.05694 -0.01626 0.13788
kpt# 29, nband= 5, wtk= 0.00926, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.33123 -0.14919 -0.05602 -0.01323 0.16427
kpt# 30, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.1667 (reduced coord)
-0.33123 -0.14914 -0.05623 -0.01308 0.16467
kpt# 31, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.33569 -0.13138 -0.03681 -0.02740 0.11579
kpt# 32, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.33325 -0.13479 -0.05289 -0.02811 0.14198
kpt# 33, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.32936 -0.13984 -0.06966 -0.02724 0.18764
kpt# 34, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.32553 -0.14383 -0.08083 -0.02152 0.15699
kpt# 35, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
-0.33572 -0.13117 -0.03706 -0.02738 0.11585
kpt# 36, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.33235 -0.14168 -0.05747 -0.01620 0.13790
kpt# 37, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.2500 0.0833 (reduced coord)
-0.33330 -0.13439 -0.05321 -0.02818 0.14204
kpt# 38, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.1667 (reduced coord)
-0.33327 -0.13464 -0.05274 -0.02843 0.14206
kpt# 39, nband= 5, wtk= 0.00926, kpt= 0.4167 -0.1667 0.0000 (reduced coord)
-0.33541 -0.15256 -0.04128 0.00233 0.15698
kpt# 40, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.1667 0.0833 (reduced coord)
-0.33133 -0.14863 -0.05649 -0.01321 0.16426
kpt# 41, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.1667 (reduced coord)
-0.32944 -0.13936 -0.06987 -0.02745 0.18759
kpt# 42, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.2500 (reduced coord)
-0.32940 -0.13966 -0.06941 -0.02767 0.18767
kpt# 43, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.3333 (reduced coord)
-0.33125 -0.14917 -0.05573 -0.01357 0.16438
kpt# 44, nband= 5, wtk= 0.00926, kpt= 0.3333 -0.0833 0.0000 (reduced coord)
-0.35192 -0.13141 -0.00561 0.01936 0.14597
kpt# 45, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.2500 (reduced coord)
-0.32561 -0.14341 -0.08089 -0.02179 0.15661
kpt# 46, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.3333 (reduced coord)
-0.32558 -0.14371 -0.08052 -0.02192 0.15662
kpt# 47, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.37755 -0.05266 0.01020 0.03630 0.16185
kpt# 48, nband= 5, wtk= 0.00926, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.35542 -0.10918 -0.03549 0.02145 0.17482
kpt# 49, nband= 5, wtk= 0.00926, kpt= -0.0833 0.2500 0.0833 (reduced coord)
-0.36569 -0.08448 -0.01283 0.01984 0.17518
kpt# 50, nband= 5, wtk= 0.00926, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.33332 -0.13937 -0.07262 -0.00134 0.15502
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.5702E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 2.5835E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7344
,Max el dens= 9.7764E-02 el/bohr^3 at reduced coord. 0.1719 0.1719 0.4844
, next max= 9.7764E-02 el/bohr^3 at reduced coord. 0.1719 0.4844 0.1719
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.18238288900010E+00
Hartree energy = 8.11557348762108E-01
XC energy = -1.57023568973639E+01
Ewald energy = -8.41182197596498E+00
PspCore energy = 1.09078997804608E+00
Loc. psp. energy= -2.09610510338981E+00
Spherical terms = 1.25633631420668E+01
>>>>>>>>> Etotal= -8.56219061884358E+00
"Double-counting" decomposition of free energy:
Band energy = -1.02585443957121E+00
Ewald energy = -8.41182197596498E+00
PspCore energy = 1.09078997804608E+00
Dble-C XC-energy= -1.30292401928797E+01
Spherical terms = 1.28139360120777E+01
>>>> Etotal (DC)= -8.56219061829211E+00
>Total energy in eV = -2.32989061091646E+02
>Total DC energy in eV = -2.32989061076639E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.09249563E-04 sigma(3 2)= 5.55905616E-06
sigma(2 2)= -1.09295696E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.09295696E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.2151E+00 GPa]
- sigma(1 1)= -3.21423270E+00 sigma(3 2)= 1.63553057E-01
- sigma(2 2)= -3.21558997E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.21558997E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0695849867E+01 1.0695849867E+01 1.0695849867E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt -1
ecut 4.00000000E+01 Hartree
etotal1 -8.5621955776E+00
etotal2 -8.5621906183E+00
etotal3 -8.5621906183E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 -9.9494418131E-04 0.0000000000E+00 0.0000000000E+00
9.9494418131E-04 0.0000000000E+00 0.0000000000E+00
fcart3 9.9504580563E-04 0.0000000000E+00 0.0000000000E+00
-9.9504580563E-04 0.0000000000E+00 0.0000000000E+00
ixc 11
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 6.41750992E+01
kptopt 1
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem1 14
P mkmem2 63
P mkmem3 63
natom 2
nband1 5
nband2 5
nband3 5
ndtset 3
ngfft 45 45 45
ngfftdg 64 64 64
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
pawecutdg 8.00000000E+01 Hartree
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 -1.0925544383E-04 -1.0925544383E-04 -1.0925544383E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -1.0924957695E-04 -1.0929569512E-04 -1.0929569512E-04
-5.5577023388E-06 0.0000000000E+00 0.0000000000E+00
strten3 -1.0924956313E-04 -1.0929569583E-04 -1.0929569583E-04
5.5590561567E-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
useylm 1
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
1.4150000000E+00 1.4150000000E+00 1.4150000000E+00
xangst2 5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
1.4150000000E+00 1.4150000000E+00 1.4150000000E+00
xangst3 -5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
1.4150000000E+00 1.4150000000E+00 1.4150000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6739624669E+00 2.6739624669E+00 2.6739624669E+00
xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.6739624669E+00 2.6739624669E+00 2.6739624669E+00
xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.6739624669E+00 2.6739624669E+00 2.6739624669E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred2 -9.3494206855E-04 9.3494206855E-04 9.3494206855E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred3 9.3494206855E-04 -9.3494206855E-04 -9.3494206855E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
-
- Proc. 0 individual time (sec): cpu= 959.9 wall= 959.9
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1919.8 wall= 1919.8
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