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abinit/tests/tutorespfn/TutoNLO/PART3-EFIELD/alas_clampedion.out

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Version 4.4.4 of ABINIT
(sequential version, prepared for a MacOSX computer)
Copyright (C) 1998-2004 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
Starting date : Wed 4 May 2005.
- input file -> alas_clampedion.in
- output file -> alas_clampedion.out
- root for input files -> alasi_clampedion
- root for output files -> alaso_clampedion
DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 28 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 28
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 1.922 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.330 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 21 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 22 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 23 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 24 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 25 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 31 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 32 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 33 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 34 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 34.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 35 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 35.
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 91 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 91
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt11 -1
berryopt21 4
berryopt22 4
berryopt23 4
berryopt24 4
berryopt25 4
berryopt31 4
berryopt32 4
berryopt33 4
berryopt34 4
berryopt35 4
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield21 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield22 2.00000000E-04 2.00000000E-04 2.00000000E-04
efield23 3.00000000E-04 3.00000000E-04 3.00000000E-04
efield24 4.00000000E-04 4.00000000E-04 4.00000000E-04
efield25 5.00000000E-04 5.00000000E-04 5.00000000E-04
efield31 -1.00000000E-04 -1.00000000E-04 -1.00000000E-04
efield32 -2.00000000E-04 -2.00000000E-04 -2.00000000E-04
efield33 -3.00000000E-04 -3.00000000E-04 -3.00000000E-04
efield34 -4.00000000E-04 -4.00000000E-04 -4.00000000E-04
efield35 -5.00000000E-04 -5.00000000E-04 -5.00000000E-04
getwfk11 0
getwfk21 11
getwfk22 21
getwfk23 22
getwfk24 23
getwfk25 24
getwfk31 11
getwfk32 31
getwfk33 32
getwfk34 33
getwfk35 34
ixc 3
jdtset 11 21 22 23 24 25 31 32 33 34
35
kpt11 -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
kpt21 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-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
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-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
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt22 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-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
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-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
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt23 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-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
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-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
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt24 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
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-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt25 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
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-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
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-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
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-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
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-1.66666667E-01 -4.16666667E-01 0.00000000E+00
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-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
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-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt32 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
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-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
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-1.66666667E-01 5.00000000E-01 8.33333333E-02
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-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-4.16666667E-01 -4.16666667E-01 8.33333333E-02
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-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt33 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
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-1.66666667E-01 5.00000000E-01 8.33333333E-02
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-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt34 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
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-3.33333333E-01 -4.16666667E-01 0.00000000E+00
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-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt35 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
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-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-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
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-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
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.38371065E+01
kptopt 1
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem11 28
P mkmem21 91
P mkmem22 91
P mkmem23 91
P mkmem24 91
P mkmem25 91
P mkmem31 91
P mkmem32 91
P mkmem33 91
P mkmem34 91
P mkmem35 91
natom 2
nband11 4
nband21 4
nband22 4
nband23 4
nband24 4
nband25 4
nband31 4
nband32 4
nband33 4
nband34 4
nband35 4
ndtset 11
ngfft 16 16 16
nkpt11 28
nkpt21 91
nkpt22 91
nkpt23 91
nkpt24 91
nkpt25 91
nkpt31 91
nkpt32 91
nkpt33 91
nkpt34 91
nkpt35 91
nstep 100
nsym11 24
nsym21 6
nsym22 6
nsym23 6
nsym24 6
nsym25 6
nsym31 6
nsym32 6
nsym33 6
nsym34 6
nsym35 6
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000
occ21 2.000000 2.000000 2.000000 2.000000
occ22 2.000000 2.000000 2.000000 2.000000
occ23 2.000000 2.000000 2.000000 2.000000
occ24 2.000000 2.000000 2.000000 2.000000
occ25 2.000000 2.000000 2.000000 2.000000
occ31 2.000000 2.000000 2.000000 2.000000
occ32 2.000000 2.000000 2.000000 2.000000
occ33 2.000000 2.000000 2.000000 2.000000
occ34 2.000000 2.000000 2.000000 2.000000
occ35 2.000000 2.000000 2.000000 2.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup11 216
spgroup21 160
spgroup22 160
spgroup23 160
spgroup24 160
spgroup25 160
spgroup31 160
spgroup32 160
spgroup33 160
spgroup34 160
spgroup35 160
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm21 1 1 1 1 1 1
symafm22 1 1 1 1 1 1
symafm23 1 1 1 1 1 1
symafm24 1 1 1 1 1 1
symafm25 1 1 1 1 1 1
symafm31 1 1 1 1 1 1
symafm32 1 1 1 1 1 1
symafm33 1 1 1 1 1 1
symafm34 1 1 1 1 1 1
symafm35 1 1 1 1 1 1
symrel11 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
symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel23 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel24 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel25 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel31 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel32 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel33 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel34 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel35 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons25 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons35 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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
wtk11 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
wtk21 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk22 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk23 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk24 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk25 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk31 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk32 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk33 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk34 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk35 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset=11.
chkinp: Checking input parameters for consistency, jdtset=21.
chkinp: Checking input parameters for consistency, jdtset=22.
chkinp: Checking input parameters for consistency, jdtset=23.
chkinp: Checking input parameters for consistency, jdtset=24.
chkinp: Checking input parameters for consistency, jdtset=25.
chkinp: Checking input parameters for consistency, jdtset=31.
chkinp: Checking input parameters for consistency, jdtset=32.
chkinp: Checking input parameters for consistency, jdtset=33.
chkinp: Checking input parameters for consistency, jdtset=34.
chkinp: Checking input parameters for consistency, jdtset=35.
================================================================================
== DATASET 11 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps/13al.pspnc
- pspatm: opening atomic psp file ../../Psps/13al.pspnc
Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm: epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Psps/33as.pspnc
- pspatm: opening atomic psp file ../../Psps/33as.pspnc
Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm: epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.19418814E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 186 for ikpt= 2
P newkpt: treating 4 bands with npw= 180 for ikpt= 3
P newkpt: treating 4 bands with npw= 185 for ikpt= 4
P newkpt: treating 4 bands with npw= 182 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 184 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 188 for ikpt= 9
P newkpt: treating 4 bands with npw= 187 for ikpt= 10
P newkpt: treating 4 bands with npw= 187 for ikpt= 11
P newkpt: treating 4 bands with npw= 183 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 190 for ikpt= 15
P newkpt: treating 4 bands with npw= 190 for ikpt= 16
P newkpt: treating 4 bands with npw= 190 for ikpt= 17
P newkpt: treating 4 bands with npw= 186 for ikpt= 18
P newkpt: treating 4 bands with npw= 178 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 184 for ikpt= 22
P newkpt: treating 4 bands with npw= 192 for ikpt= 23
P newkpt: treating 4 bands with npw= 191 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 172 for ikpt= 26
P newkpt: treating 4 bands with npw= 180 for ikpt= 27
P newkpt: treating 4 bands with npw= 183 for ikpt= 28
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.130079462023 -1.013E+01 3.007E-03 3.245E+00 1.483E-31 1.483E-31
ETOT 2 -10.136656566267 -6.577E-03 1.079E-08 1.120E-01 3.791E-29 3.796E-29
ETOT 3 -10.136856233113 -1.997E-04 2.725E-06 1.171E-02 3.796E-29 0.000E+00
ETOT 4 -10.136873194794 -1.696E-05 2.266E-07 6.960E-04 0.000E+00 0.000E+00
ETOT 5 -10.136871084189 2.111E-06 3.420E-09 2.795E-03 6.327E-30 6.327E-30
ETOT 6 -10.136873541783 -2.458E-06 5.467E-09 5.986E-04 6.278E-30 4.943E-32
ETOT 7 -10.136874065634 -5.239E-07 1.934E-09 1.536E-05 1.483E-31 1.977E-31
ETOT 8 -10.136874080726 -1.509E-08 2.748E-11 1.603E-06 1.977E-31 0.000E+00
ETOT 9 -10.136874081969 -1.242E-09 7.033E-12 2.093E-08 4.943E-32 4.943E-32
ETOT 10 -10.136874081981 -1.231E-11 6.341E-14 3.817E-09 4.943E-32 0.000E+00
ETOT 11 -10.136874081981 -2.487E-13 1.385E-15 2.668E-09 0.000E+00 0.000E+00
ETOT 12 -10.136874081983 -2.016E-12 1.046E-14 3.560E-10 0.000E+00 0.000E+00
ETOT 13 -10.136874081983 -2.611E-13 1.141E-15 7.983E-13 0.000E+00 0.000E+00
ETOT 14 -10.136874081983 -2.487E-14 4.437E-18 5.420E-14 0.000E+00 0.000E+00
At SCF step 14, etot is converged :
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.690893325E-03
Ionic phase -7.500000000E-01
Total phase -7.473091067E-01
Remapping in [-1,1] -7.473091067E-01
Polarization -1.524599424E-02 (a.u. of charge)/bohr^2
Polarization -8.722959403E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.690893325E-03
Ionic phase -7.500000000E-01
Total phase -7.473091067E-01
Remapping in [-1,1] -7.473091067E-01
Polarization -1.524599424E-02 (a.u. of charge)/bohr^2
Polarization -8.722959403E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.690893325E-03
Ionic phase -7.500000000E-01
Total phase -7.473091067E-01
Remapping in [-1,1] -7.473091067E-01
Polarization -1.524599424E-02 (a.u. of charge)/bohr^2
Polarization -8.722959403E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.950851259E-04 0.950851259E-04 0.950851259E-04
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.264068366E-01 -0.264068366E-01 -0.264068366E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.544027290E-02 0.544027290E-02 0.544027290E-02
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.151086089E+01 -0.151086089E+01 -0.151086089E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22446709E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22446709E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22446709E-09 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.2499E-18; max= 4.4369E-18
-0.0833 -0.1667 0.0000 1 4.10128E-18 kpt; spin; max resid(k); each band:
4.10E-18 3.94E-18 3.86E-20 4.21E-19
-0.0833 -0.3333 0.0000 1 3.31086E-18 kpt; spin; max resid(k); each band:
3.31E-18 2.93E-18 2.28E-20 6.43E-19
-0.1667 -0.2500 0.0000 1 4.43689E-18 kpt; spin; max resid(k); each band:
4.44E-18 4.27E-18 3.24E-19 1.79E-20
-0.0833 -0.2500 0.0833 1 4.25652E-18 kpt; spin; max resid(k); each band:
4.26E-18 3.72E-18 2.90E-19 2.28E-19
-0.0833 0.5000 0.0000 1 1.29240E-18 kpt; spin; max resid(k); each band:
1.29E-18 8.63E-19 6.77E-19 2.45E-20
-0.1667 -0.4167 0.0000 1 2.82320E-18 kpt; spin; max resid(k); each band:
2.82E-18 2.40E-18 7.60E-19 1.49E-20
-0.0833 -0.4167 0.0833 1 2.29588E-18 kpt; spin; max resid(k); each band:
2.30E-18 1.50E-18 7.83E-19 1.63E-19
-0.2500 -0.3333 0.0000 1 3.73358E-18 kpt; spin; max resid(k); each band:
3.71E-18 3.73E-18 1.80E-19 2.91E-19
-0.1667 -0.3333 0.0833 1 3.32078E-18 kpt; spin; max resid(k); each band:
3.32E-18 3.25E-18 3.47E-19 2.41E-19
-0.0833 -0.3333 0.1667 1 2.77465E-18 kpt; spin; max resid(k); each band:
2.77E-18 2.42E-18 3.89E-19 2.47E-19
-0.0833 0.3333 0.0000 1 2.58883E-18 kpt; spin; max resid(k); each band:
2.59E-18 2.24E-18 5.30E-19 2.20E-20
-0.1667 0.4167 0.0000 1 1.63175E-18 kpt; spin; max resid(k); each band:
1.63E-18 8.52E-19 7.67E-19 1.67E-20
-0.2500 0.5000 0.0000 1 1.56655E-18 kpt; spin; max resid(k); each band:
1.57E-18 1.46E-18 4.83E-19 3.21E-19
-0.1667 0.5000 0.0833 1 1.44884E-18 kpt; spin; max resid(k); each band:
1.45E-18 8.60E-19 7.65E-19 2.77E-19
-0.3333 -0.4167 0.0000 1 2.46296E-18 kpt; spin; max resid(k); each band:
2.46E-18 2.29E-18 1.70E-19 2.80E-19
-0.2500 -0.4167 0.0833 1 2.15130E-18 kpt; spin; max resid(k); each band:
2.15E-18 2.05E-18 3.67E-19 2.66E-19
-0.1667 -0.4167 0.1667 1 1.49766E-18 kpt; spin; max resid(k); each band:
1.50E-18 1.32E-18 5.53E-19 4.79E-19
-0.0833 -0.4167 0.2500 1 8.65334E-19 kpt; spin; max resid(k); each band:
8.65E-19 6.40E-19 4.34E-19 3.47E-19
-0.0833 0.1667 0.0000 1 3.89384E-18 kpt; spin; max resid(k); each band:
3.89E-18 3.79E-18 2.18E-19 2.07E-20
-0.1667 0.2500 0.0000 1 3.55244E-18 kpt; spin; max resid(k); each band:
3.55E-18 3.18E-18 2.84E-19 1.36E-20
-0.2500 0.3333 0.0000 1 1.75170E-18 kpt; spin; max resid(k); each band:
1.75E-18 1.41E-18 2.74E-19 1.22E-20
-0.3333 0.4167 0.0000 1 5.43302E-19 kpt; spin; max resid(k); each band:
5.43E-19 4.94E-19 2.14E-19 3.24E-19
-0.4167 0.5000 0.0000 1 5.61954E-19 kpt; spin; max resid(k); each band:
5.62E-19 4.76E-19 2.10E-19 2.79E-19
-0.3333 0.5000 0.0833 1 5.96259E-19 kpt; spin; max resid(k); each band:
5.96E-19 5.21E-19 4.23E-19 3.48E-19
-0.2500 0.5000 0.1667 1 5.92420E-19 kpt; spin; max resid(k); each band:
4.16E-19 3.16E-19 5.92E-19 5.70E-19
-0.0833 0.0000 0.0000 1 3.09127E-18 kpt; spin; max resid(k); each band:
2.62E-18 3.09E-18 5.46E-20 5.46E-20
-0.2500 0.0000 0.0000 1 3.26807E-18 kpt; spin; max resid(k); each band:
3.25E-18 3.27E-18 3.29E-20 3.29E-20
-0.4167 0.0000 0.0000 1 1.42101E-18 kpt; spin; max resid(k); each band:
1.36E-18 1.42E-18 2.86E-20 2.86E-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 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08156 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01762 0.06564 0.06948
kpt# 2, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32326 -0.07050 0.05063 0.05092
kpt# 3, nband= 4, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33400 -0.02222 0.04388 0.04466
kpt# 4, nband= 4, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32827 -0.04575 0.02616 0.05995
kpt# 5, nband= 4, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12079 0.03562 0.04859
kpt# 6, nband= 4, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30853 -0.09153 0.01577 0.03525
kpt# 7, nband= 4, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10811 0.01133 0.04368
kpt# 8, nband= 4, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31627 -0.06011 0.01977 0.02586
kpt# 9, nband= 4, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07372 0.00394 0.03296
kpt# 10, nband= 4, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08989 -0.01740 0.04106
kpt# 11, nband= 4, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09375 0.03412 0.05970
kpt# 12, nband= 4, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29714 -0.11523 -0.00240 0.04239
kpt# 13, nband= 4, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29383 -0.10390 -0.01892 0.02360
kpt# 14, nband= 4, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29281 -0.11113 -0.01774 0.02617
kpt# 15, nband= 4, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29724 -0.09279 0.00222 0.01232
kpt# 16, nband= 4, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29484 -0.09615 -0.01450 0.01096
kpt# 17, nband= 4, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10138 -0.03158 0.01140
kpt# 18, nband= 4, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28695 -0.10552 -0.04292 0.01750
kpt# 19, nband= 4, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34057 -0.01371 0.04954 0.07682
kpt# 20, nband= 4, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31770 -0.07064 0.00295 0.06183
kpt# 21, nband= 4, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29495 -0.10120 -0.03481 0.03870
kpt# 22, nband= 4, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10809 -0.04158 0.01742
kpt# 23, nband= 4, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28358 -0.11356 -0.00688 0.00530
kpt# 24, nband= 4, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28300 -0.10991 -0.02578 -0.00008
kpt# 25, nband= 4, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10568 -0.03827 -0.00985
kpt# 26, nband= 4, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-0.35386 0.05468 0.08156 0.08156
kpt# 27, nband= 4, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.33453 -0.04252 0.06632 0.06632
kpt# 28, nband= 4, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord)
-0.30798 -0.11299 0.05507 0.05507
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0226E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2728E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
, next max= 9.2728E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94468975133144E+00
Hartree energy = 8.04683839167967E-01
XC energy =-4.34458396041476E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41951863833341E+00
NL psp energy= 6.05492250750114E-01
>>>>>>>>> Etotal=-1.01368740819835E+01
Other information on the energy :
Total energy(eV)=-2.75838378272937E+02 ; Band energy (Ha)= -7.1631430372E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22446709E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22446709E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22446709E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.6025E-05 GPa]
- sigma(1 1)= -3.60250609E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.60250609E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.60250609E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS11_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 2 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 3 186, make ikpt,npw= 3 186
- newkpt: read input wf with ikpt,npw= 4 180, make ikpt,npw= 4 180
- newkpt: read input wf with ikpt,npw= 5 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 6 180, make ikpt,npw= 6 180
- newkpt: read input wf with ikpt,npw= 7 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 8 186, make ikpt,npw= 8 186
- newkpt: read input wf with ikpt,npw= 9 182, make ikpt,npw= 9 182
- newkpt: read input wf with ikpt,npw= 10 185, make ikpt,npw= 10 185
- newkpt: read input wf with ikpt,npw= 11 184, make ikpt,npw= 11 184
- newkpt: read input wf with ikpt,npw= 12 186, make ikpt,npw= 12 186
- newkpt: read input wf with ikpt,npw= 13 188, make ikpt,npw= 13 188
- newkpt: read input wf with ikpt,npw= 14 187, make ikpt,npw= 14 187
- newkpt: read input wf with ikpt,npw= 15 186, make ikpt,npw= 15 186
- newkpt: read input wf with ikpt,npw= 16 188, make ikpt,npw= 16 188
- newkpt: read input wf with ikpt,npw= 17 187, make ikpt,npw= 17 187
- newkpt: read input wf with ikpt,npw= 18 185, make ikpt,npw= 18 185
- newkpt: read input wf with ikpt,npw= 19 184, make ikpt,npw= 19 184
- newkpt: read input wf with ikpt,npw= 20 182, make ikpt,npw= 20 182
- newkpt: read input wf with ikpt,npw= 21 187, make ikpt,npw= 21 187
- newkpt: read input wf with ikpt,npw= 22 183, make ikpt,npw= 22 183
- newkpt: read input wf with ikpt,npw= 23 186, make ikpt,npw= 23 186
- newkpt: read input wf with ikpt,npw= 24 187, make ikpt,npw= 24 187
- newkpt: read input wf with ikpt,npw= 25 190, make ikpt,npw= 25 190
- newkpt: read input wf with ikpt,npw= 26 190, make ikpt,npw= 26 190
- newkpt: read input wf with ikpt,npw= 27 190, make ikpt,npw= 27 190
- newkpt: read input wf with ikpt,npw= 28 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 29 190, make ikpt,npw= 29 190
- newkpt: read input wf with ikpt,npw= 30 190, make ikpt,npw= 30 190
- newkpt: read input wf with ikpt,npw= 31 190, make ikpt,npw= 31 190
- newkpt: read input wf with ikpt,npw= 32 186, make ikpt,npw= 32 186
- newkpt: read input wf with ikpt,npw= 33 186, make ikpt,npw= 33 186
- newkpt: read input wf with ikpt,npw= 34 187, make ikpt,npw= 34 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 35 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 36 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 37 184
- newkpt: read input wf with ikpt,npw= 38 187, make ikpt,npw= 38 187
- newkpt: read input wf with ikpt,npw= 39 178, make ikpt,npw= 39 178
- newkpt: read input wf with ikpt,npw= 40 186, make ikpt,npw= 40 186
- newkpt: read input wf with ikpt,npw= 41 186, make ikpt,npw= 41 186
- newkpt: read input wf with ikpt,npw= 42 184, make ikpt,npw= 42 184
- newkpt: read input wf with ikpt,npw= 43 192, make ikpt,npw= 43 192
- newkpt: read input wf with ikpt,npw= 44 191, make ikpt,npw= 44 191
- newkpt: read input wf with ikpt,npw= 45 190, make ikpt,npw= 45 190
- newkpt: read input wf with ikpt,npw= 46 192, make ikpt,npw= 46 192
- newkpt: read input wf with ikpt,npw= 47 191, make ikpt,npw= 47 191
- newkpt: read input wf with ikpt,npw= 48 190, make ikpt,npw= 48 190
- newkpt: read input wf with ikpt,npw= 49 190, make ikpt,npw= 49 190
- newkpt: read input wf with ikpt,npw= 50 191, make ikpt,npw= 50 191
- newkpt : prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.17 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.134388342580 -1.013E+01 7.970E-05 4.557E-02 3.822E-04 3.822E-04
ETOT 2 -10.134487153419 -9.881E-05 6.458E-07 2.101E-03 1.867E-04 1.955E-04
ETOT 3 -10.134489187938 -2.035E-06 6.372E-07 1.289E-03 2.719E-05 2.226E-04
ETOT 4 -10.134491452268 -2.264E-06 6.453E-07 7.188E-05 9.462E-06 2.132E-04
ETOT 5 -10.134491549122 -9.685E-08 6.347E-07 4.922E-06 1.519E-08 2.132E-04
ETOT 6 -10.134491554656 -5.534E-09 6.329E-07 5.382E-07 5.549E-07 2.126E-04
ETOT 7 -10.134491554710 -5.441E-11 6.328E-07 4.179E-07 8.263E-08 2.125E-04
ETOT 8 -10.134491555182 -4.718E-10 6.328E-07 3.442E-08 1.218E-08 2.125E-04
ETOT 9 -10.134491555221 -3.873E-11 6.327E-07 5.099E-10 1.901E-09 2.125E-04
ETOT 10 -10.134491555221 -2.949E-13 6.327E-07 4.505E-11 7.856E-09 2.125E-04
ETOT 11 -10.134491555221 -3.553E-14 6.327E-07 3.813E-12 1.293E-09 2.125E-04
At SCF step 11, etot is converged :
for the second time, diff in etot= 3.553E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 4.430687194E-03
Ionic phase -7.500000000E-01
Total phase -7.455693128E-01
Remapping in [-1,1] -7.455693128E-01
Polarization -1.521050038E-02 (a.u. of charge)/bohr^2
Polarization -8.702651673E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 4.430687190E-03
Ionic phase -7.500000000E-01
Total phase -7.455693128E-01
Remapping in [-1,1] -7.455693128E-01
Polarization -1.521050038E-02 (a.u. of charge)/bohr^2
Polarization -8.702651673E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 4.430687186E-03
Ionic phase -7.500000000E-01
Total phase -7.455693128E-01
Remapping in [-1,1] -7.455693128E-01
Polarization -1.521050038E-02 (a.u. of charge)/bohr^2
Polarization -8.702651674E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.156562300E-03 0.156562300E-03 0.156562300E-03
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.263453595E-01 -0.263453595E-01 -0.263453595E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.895767483E-02 0.895767484E-02 0.895767484E-02
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.150734349E+01 -0.150734349E+01 -0.150734349E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.54888592E-06 sigma(3 2)= 3.84370554E-06
sigma(2 2)= 2.54888592E-06 sigma(3 1)= 3.84370554E-06
sigma(3 3)= 2.54888592E-06 sigma(2 1)= 3.84370554E-06
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.56500283E-08 sigma(3 2)= 1.20916959E-06
sigma(2 2)= -8.56500283E-08 sigma(3 1)= 1.20916959E-06
sigma(3 3)= -8.56500283E-08 sigma(2 1)= 1.20916959E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.3271E-08; max= 6.3274E-07
-0.0833 -0.1667 0.0000 1 3.46321E-07 kpt; spin; max resid(k); each band:
1.81E-09 1.24E-07 3.46E-07 1.76E-07
-0.0833 -0.0833 0.0833 1 6.32736E-07 kpt; spin; max resid(k); each band:
1.80E-09 1.00E-07 1.32E-07 6.33E-07
-0.0833 -0.3333 0.0000 1 3.04841E-07 kpt; spin; max resid(k); each band:
1.76E-09 1.03E-08 3.05E-07 2.04E-07
-0.1667 -0.2500 0.0000 1 2.80195E-07 kpt; spin; max resid(k); each band:
1.54E-09 4.15E-08 8.89E-08 2.80E-07
-0.0833 -0.2500 0.0833 1 3.51138E-07 kpt; spin; max resid(k); each band:
1.47E-09 2.69E-08 1.27E-07 3.51E-07
-0.1667 -0.1667 0.0833 1 3.08726E-07 kpt; spin; max resid(k); each band:
1.24E-09 6.32E-08 3.09E-07 7.90E-08
-0.0833 -0.1667 0.1667 1 2.86390E-07 kpt; spin; max resid(k); each band:
1.28E-09 3.95E-08 1.36E-07 2.86E-07
-0.0833 -0.0833 0.2500 1 3.84704E-07 kpt; spin; max resid(k); each band:
1.56E-09 2.29E-08 1.14E-07 3.85E-07
-0.0833 0.5000 0.0000 1 3.24118E-07 kpt; spin; max resid(k); each band:
1.81E-09 6.16E-09 2.01E-07 3.24E-07
-0.1667 -0.4167 0.0000 1 2.81887E-07 kpt; spin; max resid(k); each band:
1.63E-09 9.54E-09 9.55E-08 2.82E-07
-0.0833 -0.4167 0.0833 1 3.71398E-07 kpt; spin; max resid(k); each band:
1.50E-09 7.12E-09 1.14E-07 3.71E-07
-0.2500 -0.3333 0.0000 1 2.68130E-07 kpt; spin; max resid(k); each band:
1.64E-09 2.58E-08 2.67E-08 2.68E-07
-0.1667 -0.3333 0.0833 1 2.29283E-07 kpt; spin; max resid(k); each band:
1.36E-09 2.29E-08 8.35E-08 2.29E-07
-0.0833 -0.3333 0.1667 1 2.91073E-07 kpt; spin; max resid(k); each band:
1.35E-09 1.23E-08 5.80E-08 2.91E-07
-0.2500 -0.2500 0.0833 1 2.04106E-07 kpt; spin; max resid(k); each band:
1.23E-09 4.05E-08 2.04E-07 3.18E-08
-0.1667 -0.2500 0.1667 1 1.40267E-07 kpt; spin; max resid(k); each band:
1.03E-09 3.10E-08 8.72E-08 1.40E-07
-0.0833 -0.2500 0.2500 1 2.46346E-07 kpt; spin; max resid(k); each band:
1.38E-09 1.68E-08 3.87E-08 2.46E-07
-0.1667 -0.1667 0.2500 1 1.65492E-07 kpt; spin; max resid(k); each band:
1.06E-09 1.93E-08 1.65E-07 8.70E-08
-0.0833 -0.1667 0.3333 1 2.11245E-07 kpt; spin; max resid(k); each band:
1.41E-09 1.11E-08 1.37E-07 2.11E-07
-0.0833 -0.0833 0.4167 1 3.40230E-07 kpt; spin; max resid(k); each band:
1.77E-09 7.78E-09 3.40E-07 1.43E-07
-0.0833 0.3333 0.0000 1 3.30342E-07 kpt; spin; max resid(k); each band:
1.67E-09 1.18E-08 1.87E-07 3.30E-07
-0.1667 0.4167 0.0000 1 2.93172E-07 kpt; spin; max resid(k); each band:
1.55E-09 7.38E-09 8.63E-08 2.93E-07
-0.2500 0.5000 0.0000 1 2.75716E-07 kpt; spin; max resid(k); each band:
1.74E-09 1.17E-08 3.33E-08 2.76E-07
-0.1667 0.5000 0.0833 1 2.67581E-07 kpt; spin; max resid(k); each band:
1.29E-09 7.38E-09 7.19E-08 2.68E-07
-0.3333 -0.4167 0.0000 1 2.77397E-07 kpt; spin; max resid(k); each band:
1.96E-09 2.29E-08 1.27E-08 2.77E-07
-0.2500 -0.4167 0.0833 1 1.98401E-07 kpt; spin; max resid(k); each band:
1.48E-09 2.18E-08 4.60E-08 1.98E-07
-0.1667 -0.4167 0.1667 1 1.78049E-07 kpt; spin; max resid(k); each band:
1.10E-09 1.24E-08 5.02E-08 1.78E-07
-0.0833 -0.4167 0.2500 1 2.43850E-07 kpt; spin; max resid(k); each band:
1.34E-09 1.01E-08 3.14E-08 2.44E-07
-0.3333 -0.3333 0.0833 1 2.07368E-07 kpt; spin; max resid(k); each band:
1.47E-09 2.66E-08 2.07E-07 1.58E-08
-0.2500 -0.3333 0.1667 1 9.47160E-08 kpt; spin; max resid(k); each band:
1.05E-09 2.32E-08 9.47E-08 5.14E-08
-0.1667 -0.3333 0.2500 1 1.31608E-07 kpt; spin; max resid(k); each band:
1.16E-09 1.63E-08 3.22E-08 1.32E-07
-0.0833 -0.3333 0.3333 1 2.54870E-07 kpt; spin; max resid(k); each band:
1.48E-09 1.16E-08 1.67E-08 2.55E-07
-0.2500 -0.2500 0.2500 1 6.38526E-08 kpt; spin; max resid(k); each band:
8.89E-10 1.62E-08 6.39E-08 4.28E-08
-0.1667 -0.2500 0.3333 1 1.02933E-07 kpt; spin; max resid(k); each band:
1.14E-09 1.07E-08 6.69E-08 1.03E-07
-0.0833 -0.2500 0.4167 1 2.43231E-07 kpt; spin; max resid(k); each band:
1.53E-09 8.25E-09 4.26E-08 2.43E-07
-0.1667 -0.1667 0.4167 1 1.34685E-07 kpt; spin; max resid(k); each band:
1.20E-09 7.13E-09 1.35E-07 1.15E-07
-0.0833 -0.1667 0.5000 1 1.83816E-07 kpt; spin; max resid(k); each band:
1.54E-09 6.19E-09 1.74E-07 1.84E-07
-0.0833 -0.0833 -0.4167 1 3.11770E-07 kpt; spin; max resid(k); each band:
1.74E-09 6.20E-09 3.12E-07 1.49E-07
-0.0833 0.1667 0.0000 1 3.68263E-07 kpt; spin; max resid(k); each band:
1.63E-09 5.27E-08 2.44E-07 3.68E-07
-0.1667 0.2500 0.0000 1 3.08297E-07 kpt; spin; max resid(k); each band:
1.48E-09 1.88E-08 7.89E-08 3.08E-07
-0.2500 0.3333 0.0000 1 2.80843E-07 kpt; spin; max resid(k); each band:
1.63E-09 1.00E-08 3.15E-08 2.81E-07
-0.3333 0.4167 0.0000 1 2.81314E-07 kpt; spin; max resid(k); each band:
1.79E-09 1.54E-08 1.77E-08 2.81E-07
-0.4167 0.5000 0.0000 1 2.85659E-07 kpt; spin; max resid(k); each band:
2.18E-09 2.11E-08 8.80E-09 2.86E-07
-0.3333 0.5000 0.0833 1 2.33532E-07 kpt; spin; max resid(k); each band:
1.64E-09 1.92E-08 1.80E-08 2.34E-07
-0.2500 0.5000 0.1667 1 1.27506E-07 kpt; spin; max resid(k); each band:
1.11E-09 1.34E-08 3.07E-08 1.28E-07
-0.4167 -0.4167 0.0833 1 2.37739E-07 kpt; spin; max resid(k); each band:
1.68E-09 1.70E-08 2.38E-07 1.00E-08
-0.3333 -0.4167 0.1667 1 1.16319E-07 kpt; spin; max resid(k); each band:
1.19E-09 1.55E-08 1.16E-07 1.91E-08
-0.2500 -0.4167 0.2500 1 4.31881E-08 kpt; spin; max resid(k); each band:
1.17E-09 1.48E-08 4.32E-08 4.27E-08
-0.1667 -0.4167 0.3333 1 1.26550E-07 kpt; spin; max resid(k); each band:
1.25E-09 1.28E-08 2.26E-08 1.27E-07
-0.0833 -0.4167 0.4167 1 2.63080E-07 kpt; spin; max resid(k); each band:
1.75E-09 1.57E-08 1.23E-08 2.63E-07
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.2614E-03; max dE/dt= 2.2614E-03; dE/dt below (all hartree)
1 -0.002261421678 -0.002261421678 -0.002261421678
2 0.002261421355 0.002261421355 0.002261421355
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 0.00021254924980 0.00021254924980 0.00021254924980
2 -0.00021254924980 -0.00021254924980 -0.00021254924980
frms,max,avg= 2.1254925E-04 2.1254925E-04 1.515E-11 1.515E-11 1.515E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01092972116599 0.01092972116599 0.01092972116599
2 -0.01092972116599 -0.01092972116599 -0.01092972116599
frms,max,avg= 1.0929721E-02 1.0929721E-02 7.789E-10 7.789E-10 7.789E-10 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08158 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01762 0.06565 0.06947
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34708 0.01761 0.06563 0.06950
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32326 -0.07050 0.05064 0.05092
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33400 -0.02222 0.04388 0.04467
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32827 -0.04576 0.02615 0.05997
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33400 -0.02223 0.04391 0.04465
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32827 -0.04576 0.02616 0.05996
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32326 -0.07051 0.05062 0.05094
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12080 0.03562 0.04860
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30853 -0.09154 0.01576 0.03526
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10811 0.01132 0.04370
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31627 -0.06011 0.01976 0.02587
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31187 -0.07372 0.00394 0.03297
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08990 -0.01740 0.04108
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31627 -0.06012 0.01979 0.02585
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31187 -0.07373 0.00395 0.03296
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30412 -0.08990 -0.01740 0.04107
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30853 -0.09154 0.01579 0.03524
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30297 -0.10812 0.01133 0.04368
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30172 -0.12080 0.03564 0.04858
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09376 0.03411 0.05971
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29714 -0.11524 -0.00240 0.04240
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29383 -0.10391 -0.01893 0.02360
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29281 -0.11114 -0.01775 0.02619
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29725 -0.09279 0.00221 0.01233
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29484 -0.09615 -0.01451 0.01098
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10139 -0.03159 0.01141
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28695 -0.10552 -0.04293 0.01752
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29724 -0.09280 0.00224 0.01231
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29484 -0.09616 -0.01448 0.01096
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29094 -0.10140 -0.03158 0.01140
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28695 -0.10552 -0.04292 0.01751
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29383 -0.10391 -0.01890 0.02359
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29281 -0.11114 -0.01773 0.02617
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29281 -0.11114 -0.01774 0.02617
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29714 -0.11524 -0.00238 0.04238
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30297 -0.10811 0.01134 0.04367
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31414 -0.09375 0.03413 0.05969
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34057 -0.01372 0.04954 0.07683
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31770 -0.07065 0.00295 0.06184
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29494 -0.10121 -0.03482 0.03871
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10810 -0.04159 0.01743
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28358 -0.11356 -0.00689 0.00531
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28300 -0.10991 -0.02579 -0.00007
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10569 -0.03828 -0.00983
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28358 -0.11357 -0.00687 0.00530
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28300 -0.10991 -0.02577 -0.00009
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28252 -0.10569 -0.03827 -0.00985
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28252 -0.10569 -0.03827 -0.00985
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28300 -0.10990 -0.02579 -0.00007
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7756E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0195E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2749E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
, next max= 9.2749E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94468571930850E+00
Hartree energy = 8.04678145788487E-01
XC energy =-4.34458482207520E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41953772712254E+00
Electric field = 2.37974938179372E-03
NL psp energy= 6.05524703982646E-01
>>>>>>>>> Etotal=-1.01344915552211E+01
Other information on the energy :
Total energy(eV)=-2.75773546421126E+02 ; Band energy (Ha)= -7.1631534337E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.56500283E-08 sigma(3 2)= 1.20916959E-06
sigma(2 2)= -8.56500283E-08 sigma(3 1)= 1.20916959E-06
sigma(3 3)= -8.56500283E-08 sigma(2 1)= 1.20916959E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.5199E-03 GPa]
- sigma(1 1)= -2.51991050E-03 sigma(3 2)= 3.55749930E-02
- sigma(2 2)= -2.51991050E-03 sigma(3 1)= 3.55749930E-02
- sigma(3 3)= -2.51991050E-03 sigma(2 1)= 3.55749930E-02
================================================================================
== DATASET 22 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS21_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 186 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 190 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 186 for ikpt= 33
P newkpt: treating 4 bands with npw= 187 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 187 for ikpt= 38
P newkpt: treating 4 bands with npw= 178 for ikpt= 39
P newkpt: treating 4 bands with npw= 186 for ikpt= 40
P newkpt: treating 4 bands with npw= 186 for ikpt= 41
P newkpt: treating 4 bands with npw= 184 for ikpt= 42
P newkpt: treating 4 bands with npw= 192 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 192 for ikpt= 46
P newkpt: treating 4 bands with npw= 191 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 191 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.35 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.132114396071 -1.013E+01 2.533E-06 9.674E-05 5.227E-04 5.227E-04
ETOT 2 -10.132114585072 -1.890E-07 2.535E-06 6.227E-07 9.686E-05 4.258E-04
ETOT 3 -10.132114586567 -1.496E-09 2.536E-06 5.359E-08 7.778E-08 4.259E-04
ETOT 4 -10.132114586635 -6.817E-11 2.535E-06 2.954E-09 1.091E-06 4.248E-04
ETOT 5 -10.132114586634 1.714E-12 2.535E-06 2.757E-09 1.444E-07 4.247E-04
ETOT 6 -10.132114586638 -4.514E-12 2.535E-06 3.091E-10 1.236E-07 4.248E-04
ETOT 7 -10.132114586638 -3.340E-13 2.535E-06 2.247E-11 8.792E-08 4.247E-04
ETOT 8 -10.132114586638 2.309E-14 2.535E-06 1.815E-12 2.027E-08 4.247E-04
At SCF step 8, etot is converged :
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 6.173701004E-03
Ionic phase -7.500000000E-01
Total phase -7.438262990E-01
Remapping in [-1,1] -7.438262990E-01
Polarization -1.517494083E-02 (a.u. of charge)/bohr^2
Polarization -8.682306359E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 6.173701003E-03
Ionic phase -7.500000000E-01
Total phase -7.438262990E-01
Remapping in [-1,1] -7.438262990E-01
Polarization -1.517494083E-02 (a.u. of charge)/bohr^2
Polarization -8.682306359E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 6.173701002E-03
Ionic phase -7.500000000E-01
Total phase -7.438262990E-01
Remapping in [-1,1] -7.438262990E-01
Polarization -1.517494083E-02 (a.u. of charge)/bohr^2
Polarization -8.682306359E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.218153255E-03 0.218153255E-03 0.218153255E-03
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.262837685E-01 -0.262837685E-01 -0.262837685E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.124815867E-01 0.124815867E-01 0.124815867E-01
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.150381957E+01 -0.150381957E+01 -0.150381957E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.06970217E-06 sigma(3 2)= 7.67880111E-06
sigma(2 2)= 5.06970217E-06 sigma(3 1)= 7.67880111E-06
sigma(3 3)= 5.06970217E-06 sigma(2 1)= 7.67880111E-06
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.87051531E-07 sigma(3 2)= 2.42204741E-06
sigma(2 2)= -1.87051531E-07 sigma(3 1)= 2.42204741E-06
sigma(3 3)= -1.87051531E-07 sigma(2 1)= 2.42204741E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.9332E-07; max= 2.5349E-06
-0.0833 -0.1667 0.0000 1 1.38532E-06 kpt; spin; max resid(k); each band:
7.29E-09 4.97E-07 1.39E-06 7.07E-07
-0.0833 -0.0833 0.0833 1 2.53492E-06 kpt; spin; max resid(k); each band:
7.27E-09 4.02E-07 5.27E-07 2.53E-06
-0.0833 -0.3333 0.0000 1 1.16457E-06 kpt; spin; max resid(k); each band:
7.13E-09 4.13E-08 1.16E-06 8.74E-07
-0.1667 -0.2500 0.0000 1 1.12410E-06 kpt; spin; max resid(k); each band:
6.24E-09 1.65E-07 3.54E-07 1.12E-06
-0.0833 -0.2500 0.0833 1 1.40663E-06 kpt; spin; max resid(k); each band:
5.95E-09 1.07E-07 5.07E-07 1.41E-06
-0.1667 -0.1667 0.0833 1 1.23667E-06 kpt; spin; max resid(k); each band:
5.01E-09 2.52E-07 1.24E-06 3.16E-07
-0.0833 -0.1667 0.1667 1 1.14736E-06 kpt; spin; max resid(k); each band:
5.16E-09 1.58E-07 5.44E-07 1.15E-06
-0.0833 -0.0833 0.2500 1 1.54081E-06 kpt; spin; max resid(k); each band:
6.30E-09 9.14E-08 4.57E-07 1.54E-06
-0.0833 0.5000 0.0000 1 1.29859E-06 kpt; spin; max resid(k); each band:
7.34E-09 2.45E-08 8.03E-07 1.30E-06
-0.1667 -0.4167 0.0000 1 1.12870E-06 kpt; spin; max resid(k); each band:
6.57E-09 3.80E-08 3.82E-07 1.13E-06
-0.0833 -0.4167 0.0833 1 1.48747E-06 kpt; spin; max resid(k); each band:
6.06E-09 2.84E-08 4.57E-07 1.49E-06
-0.2500 -0.3333 0.0000 1 1.07354E-06 kpt; spin; max resid(k); each band:
6.65E-09 1.03E-07 1.07E-07 1.07E-06
-0.1667 -0.3333 0.0833 1 9.18550E-07 kpt; spin; max resid(k); each band:
5.51E-09 9.12E-08 3.34E-07 9.19E-07
-0.0833 -0.3333 0.1667 1 1.16565E-06 kpt; spin; max resid(k); each band:
5.46E-09 4.92E-08 2.32E-07 1.17E-06
-0.2500 -0.2500 0.0833 1 8.17587E-07 kpt; spin; max resid(k); each band:
5.01E-09 1.62E-07 8.18E-07 1.27E-07
-0.1667 -0.2500 0.1667 1 5.61858E-07 kpt; spin; max resid(k); each band:
4.17E-09 1.24E-07 3.49E-07 5.62E-07
-0.0833 -0.2500 0.2500 1 9.86429E-07 kpt; spin; max resid(k); each band:
5.58E-09 6.69E-08 1.55E-07 9.86E-07
-0.1667 -0.1667 0.2500 1 6.62527E-07 kpt; spin; max resid(k); each band:
4.29E-09 7.69E-08 6.63E-07 3.48E-07
-0.0833 -0.1667 0.3333 1 8.45897E-07 kpt; spin; max resid(k); each band:
5.70E-09 4.44E-08 5.48E-07 8.46E-07
-0.0833 -0.0833 0.4167 1 1.36234E-06 kpt; spin; max resid(k); each band:
7.19E-09 3.10E-08 1.36E-06 5.73E-07
-0.0833 0.3333 0.0000 1 1.32308E-06 kpt; spin; max resid(k); each band:
6.77E-09 4.71E-08 7.48E-07 1.32E-06
-0.1667 0.4167 0.0000 1 1.17367E-06 kpt; spin; max resid(k); each band:
6.29E-09 2.95E-08 3.45E-07 1.17E-06
-0.2500 0.5000 0.0000 1 1.10371E-06 kpt; spin; max resid(k); each band:
7.03E-09 4.67E-08 1.33E-07 1.10E-06
-0.1667 0.5000 0.0833 1 1.07163E-06 kpt; spin; max resid(k); each band:
5.22E-09 2.94E-08 2.87E-07 1.07E-06
-0.3333 -0.4167 0.0000 1 1.11031E-06 kpt; spin; max resid(k); each band:
7.92E-09 9.15E-08 5.09E-08 1.11E-06
-0.2500 -0.4167 0.0833 1 7.94752E-07 kpt; spin; max resid(k); each band:
5.99E-09 8.70E-08 1.84E-07 7.95E-07
-0.1667 -0.4167 0.1667 1 7.12972E-07 kpt; spin; max resid(k); each band:
4.48E-09 4.94E-08 2.01E-07 7.13E-07
-0.0833 -0.4167 0.2500 1 9.76315E-07 kpt; spin; max resid(k); each band:
5.46E-09 4.02E-08 1.26E-07 9.76E-07
-0.3333 -0.3333 0.0833 1 8.30388E-07 kpt; spin; max resid(k); each band:
5.97E-09 1.06E-07 8.30E-07 6.32E-08
-0.2500 -0.3333 0.1667 1 3.79078E-07 kpt; spin; max resid(k); each band:
4.29E-09 9.26E-08 3.79E-07 2.06E-07
-0.1667 -0.3333 0.2500 1 5.26876E-07 kpt; spin; max resid(k); each band:
4.71E-09 6.52E-08 1.29E-07 5.27E-07
-0.0833 -0.3333 0.3333 1 1.02033E-06 kpt; spin; max resid(k); each band:
6.00E-09 4.63E-08 6.68E-08 1.02E-06
-0.2500 -0.2500 0.2500 1 2.55588E-07 kpt; spin; max resid(k); each band:
3.62E-09 6.45E-08 2.56E-07 1.71E-07
-0.1667 -0.2500 0.3333 1 4.11954E-07 kpt; spin; max resid(k); each band:
4.60E-09 4.28E-08 2.68E-07 4.12E-07
-0.0833 -0.2500 0.4167 1 9.73734E-07 kpt; spin; max resid(k); each band:
6.18E-09 3.29E-08 1.70E-07 9.74E-07
-0.1667 -0.1667 0.4167 1 5.39002E-07 kpt; spin; max resid(k); each band:
4.86E-09 2.84E-08 5.39E-07 4.61E-07
-0.0833 -0.1667 0.5000 1 7.35774E-07 kpt; spin; max resid(k); each band:
6.21E-09 2.47E-08 6.96E-07 7.36E-07
-0.0833 -0.0833 -0.4167 1 1.24837E-06 kpt; spin; max resid(k); each band:
7.07E-09 2.47E-08 1.25E-06 5.98E-07
-0.0833 0.1667 0.0000 1 1.47537E-06 kpt; spin; max resid(k); each band:
6.59E-09 2.10E-07 9.76E-07 1.48E-06
-0.1667 0.2500 0.0000 1 1.23436E-06 kpt; spin; max resid(k); each band:
5.97E-09 7.50E-08 3.15E-07 1.23E-06
-0.2500 0.3333 0.0000 1 1.12423E-06 kpt; spin; max resid(k); each band:
6.61E-09 3.99E-08 1.26E-07 1.12E-06
-0.3333 0.4167 0.0000 1 1.12603E-06 kpt; spin; max resid(k); each band:
7.25E-09 6.14E-08 7.09E-08 1.13E-06
-0.4167 0.5000 0.0000 1 1.14320E-06 kpt; spin; max resid(k); each band:
8.82E-09 8.44E-08 3.52E-08 1.14E-06
-0.3333 0.5000 0.0833 1 9.35108E-07 kpt; spin; max resid(k); each band:
6.67E-09 7.67E-08 7.20E-08 9.35E-07
-0.2500 0.5000 0.1667 1 5.10492E-07 kpt; spin; max resid(k); each band:
4.51E-09 5.34E-08 1.23E-07 5.10E-07
-0.4167 -0.4167 0.0833 1 9.51639E-07 kpt; spin; max resid(k); each band:
6.85E-09 6.78E-08 9.52E-07 4.00E-08
-0.3333 -0.4167 0.1667 1 4.65509E-07 kpt; spin; max resid(k); each band:
4.83E-09 6.20E-08 4.66E-07 7.64E-08
-0.2500 -0.4167 0.2500 1 1.72824E-07 kpt; spin; max resid(k); each band:
4.74E-09 5.90E-08 1.73E-07 1.71E-07
-0.1667 -0.4167 0.3333 1 5.06661E-07 kpt; spin; max resid(k); each band:
5.05E-09 5.11E-08 9.02E-08 5.07E-07
-0.0833 -0.4167 0.4167 1 1.05322E-06 kpt; spin; max resid(k); each band:
7.10E-09 6.25E-08 4.91E-08 1.05E-06
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.5189E-03; max dE/dt= 4.5189E-03; dE/dt below (all hartree)
1 -0.004518873471 -0.004518873471 -0.004518873471
2 0.004518884368 0.004518884368 0.004518884368
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 0.00042472591563 0.00042472591563 0.00042472591563
2 -0.00042472591563 -0.00042472591563 -0.00042472591563
frms,max,avg= 4.2472592E-04 4.2472592E-04 -5.121E-10 -5.121E-10 -5.121E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.02184028329561 0.02184028329561 0.02184028329561
2 -0.02184028329561 -0.02184028329561 -0.02184028329561
frms,max,avg= 2.1840283E-02 2.1840283E-02 -2.633E-08 -2.633E-08 -2.633E-08 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08161 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01762 0.06566 0.06947
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34708 0.01760 0.06562 0.06954
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32326 -0.07051 0.05065 0.05092
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33401 -0.02222 0.04387 0.04468
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32827 -0.04577 0.02615 0.05998
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33401 -0.02224 0.04393 0.04464
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32827 -0.04577 0.02616 0.05997
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32326 -0.07052 0.05061 0.05097
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12081 0.03561 0.04862
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30853 -0.09154 0.01575 0.03527
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10812 0.01130 0.04372
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31628 -0.06011 0.01976 0.02588
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07373 0.00393 0.03299
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08991 -0.01741 0.04109
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31628 -0.06013 0.01981 0.02584
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31188 -0.07374 0.00396 0.03297
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30412 -0.08992 -0.01739 0.04108
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30853 -0.09156 0.01581 0.03523
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30297 -0.10813 0.01134 0.04368
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30172 -0.12081 0.03566 0.04857
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09377 0.03411 0.05973
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29714 -0.11525 -0.00241 0.04241
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29383 -0.10391 -0.01894 0.02362
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29281 -0.11115 -0.01777 0.02621
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29725 -0.09279 0.00220 0.01234
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29484 -0.09616 -0.01452 0.01100
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10140 -0.03160 0.01143
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28695 -0.10553 -0.04294 0.01753
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29725 -0.09280 0.00225 0.01230
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29484 -0.09617 -0.01447 0.01096
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29094 -0.10141 -0.03157 0.01140
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28695 -0.10553 -0.04292 0.01752
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29383 -0.10393 -0.01888 0.02358
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29281 -0.11115 -0.01771 0.02616
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29281 -0.11115 -0.01773 0.02618
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29714 -0.11524 -0.00236 0.04237
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30297 -0.10812 0.01135 0.04366
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31414 -0.09376 0.03415 0.05968
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34057 -0.01373 0.04954 0.07685
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31770 -0.07066 0.00295 0.06185
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29494 -0.10122 -0.03482 0.03872
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10810 -0.04160 0.01744
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28358 -0.11357 -0.00690 0.00532
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28300 -0.10991 -0.02580 -0.00005
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10569 -0.03830 -0.00982
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28358 -0.11357 -0.00686 0.00529
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28300 -0.10991 -0.02576 -0.00009
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28252 -0.10569 -0.03826 -0.00986
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28252 -0.10569 -0.03828 -0.00985
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28300 -0.10990 -0.02580 -0.00006
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7763E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0167E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2771E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
, next max= 9.2771E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94467640788103E+00
Hartree energy = 8.04664215784987E-01
XC energy =-4.34458296266983E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41954725934458E+00
Electric field = 4.74837186774349E-03
NL psp energy= 6.05563964327147E-01
>>>>>>>>> Etotal=-1.01321145866383E+01
Other information on the energy :
Total energy(eV)=-2.75708865815074E+02 ; Band energy (Ha)= -7.1631825521E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.87051531E-07 sigma(3 2)= 2.42204741E-06
sigma(2 2)= -1.87051531E-07 sigma(3 1)= 2.42204741E-06
sigma(3 3)= -1.87051531E-07 sigma(2 1)= 2.42204741E-06
-Cartesian components of stress tensor (GPa) [Pressure= 5.5032E-03 GPa]
- sigma(1 1)= -5.50324533E-03 sigma(3 2)= 7.12590857E-02
- sigma(2 2)= -5.50324533E-03 sigma(3 1)= 7.12590857E-02
- sigma(3 3)= -5.50324533E-03 sigma(2 1)= 7.12590857E-02
================================================================================
== DATASET 23 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS22_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 186 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 190 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 186 for ikpt= 33
P newkpt: treating 4 bands with npw= 187 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 187 for ikpt= 38
P newkpt: treating 4 bands with npw= 178 for ikpt= 39
P newkpt: treating 4 bands with npw= 186 for ikpt= 40
P newkpt: treating 4 bands with npw= 186 for ikpt= 41
P newkpt: treating 4 bands with npw= 184 for ikpt= 42
P newkpt: treating 4 bands with npw= 192 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 192 for ikpt= 46
P newkpt: treating 4 bands with npw= 191 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 191 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.52 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129742996354 -1.013E+01 5.709E-06 9.679E-05 7.344E-04 7.344E-04
ETOT 2 -10.129743185707 -1.894E-07 5.714E-06 6.220E-07 9.674E-05 6.377E-04
ETOT 3 -10.129743187207 -1.500E-09 5.715E-06 5.327E-08 3.499E-08 6.377E-04
ETOT 4 -10.129743187274 -6.768E-11 5.714E-06 2.949E-09 1.081E-06 6.366E-04
ETOT 5 -10.129743187273 1.718E-12 5.714E-06 2.760E-09 1.433E-07 6.365E-04
ETOT 6 -10.129743187277 -4.524E-12 5.714E-06 3.101E-10 1.216E-07 6.366E-04
ETOT 7 -10.129743187278 -3.890E-13 5.714E-06 2.296E-11 8.808E-08 6.365E-04
ETOT 8 -10.129743187278 3.020E-14 5.714E-06 1.866E-12 2.034E-08 6.365E-04
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.020E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 7.920415433E-03
Ionic phase -7.500000000E-01
Total phase -7.420795846E-01
Remapping in [-1,1] -7.420795846E-01
Polarization -1.513930578E-02 (a.u. of charge)/bohr^2
Polarization -8.661917849E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 7.920415435E-03
Ionic phase -7.500000000E-01
Total phase -7.420795846E-01
Remapping in [-1,1] -7.420795846E-01
Polarization -1.513930578E-02 (a.u. of charge)/bohr^2
Polarization -8.661917849E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 7.920415437E-03
Ionic phase -7.500000000E-01
Total phase -7.420795846E-01
Remapping in [-1,1] -7.420795846E-01
Polarization -1.513930578E-02 (a.u. of charge)/bohr^2
Polarization -8.661917849E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.279874974E-03 0.279874974E-03 0.279874974E-03
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.262220468E-01 -0.262220468E-01 -0.262220468E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.160129802E-01 0.160129802E-01 0.160129802E-01
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.150028818E+01 -0.150028818E+01 -0.150028818E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.56102766E-06 sigma(3 2)= 1.15049228E-05
sigma(2 2)= 7.56102766E-06 sigma(3 1)= 1.15049228E-05
sigma(3 3)= 7.56102766E-06 sigma(2 1)= 1.15049228E-05
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.05586374E-07 sigma(3 2)= 3.63830873E-06
sigma(2 2)= -3.05586374E-07 sigma(3 1)= 3.63830873E-06
sigma(3 3)= -3.05586374E-07 sigma(2 1)= 3.63830873E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.6057E-07; max= 5.7144E-06
-0.0833 -0.1667 0.0000 1 3.11676E-06 kpt; spin; max resid(k); each band:
1.65E-08 1.12E-06 3.12E-06 1.60E-06
-0.0833 -0.0833 0.0833 1 5.71439E-06 kpt; spin; max resid(k); each band:
1.65E-08 9.05E-07 1.19E-06 5.71E-06
-0.0833 -0.3333 0.0000 1 2.46317E-06 kpt; spin; max resid(k); each band:
1.62E-08 9.26E-08 2.46E-06 2.13E-06
-0.1667 -0.2500 0.0000 1 2.53642E-06 kpt; spin; max resid(k); each band:
1.42E-08 3.71E-07 7.93E-07 2.54E-06
-0.0833 -0.2500 0.0833 1 3.17009E-06 kpt; spin; max resid(k); each band:
1.35E-08 2.41E-07 1.14E-06 3.17E-06
-0.1667 -0.1667 0.0833 1 2.78675E-06 kpt; spin; max resid(k); each band:
1.14E-08 5.68E-07 2.79E-06 7.12E-07
-0.0833 -0.1667 0.1667 1 2.58612E-06 kpt; spin; max resid(k); each band:
1.17E-08 3.55E-07 1.22E-06 2.59E-06
-0.0833 -0.0833 0.2500 1 3.47196E-06 kpt; spin; max resid(k); each band:
1.44E-08 2.05E-07 1.03E-06 3.47E-06
-0.0833 0.5000 0.0000 1 2.92713E-06 kpt; spin; max resid(k); each band:
1.68E-08 5.49E-08 1.81E-06 2.93E-06
-0.1667 -0.4167 0.0000 1 2.54231E-06 kpt; spin; max resid(k); each band:
1.49E-08 8.54E-08 8.58E-07 2.54E-06
-0.0833 -0.4167 0.0833 1 3.35144E-06 kpt; spin; max resid(k); each band:
1.38E-08 6.37E-08 1.03E-06 3.35E-06
-0.2500 -0.3333 0.0000 1 2.41785E-06 kpt; spin; max resid(k); each band:
1.51E-08 2.31E-07 2.41E-07 2.42E-06
-0.1667 -0.3333 0.0833 1 2.07012E-06 kpt; spin; max resid(k); each band:
1.25E-08 2.05E-07 7.51E-07 2.07E-06
-0.0833 -0.3333 0.1667 1 2.62605E-06 kpt; spin; max resid(k); each band:
1.24E-08 1.10E-07 5.22E-07 2.63E-06
-0.2500 -0.2500 0.0833 1 1.84220E-06 kpt; spin; max resid(k); each band:
1.14E-08 3.63E-07 1.84E-06 2.86E-07
-0.1667 -0.2500 0.1667 1 1.26608E-06 kpt; spin; max resid(k); each band:
9.52E-09 2.78E-07 7.86E-07 1.27E-06
-0.0833 -0.2500 0.2500 1 2.22200E-06 kpt; spin; max resid(k); each band:
1.27E-08 1.50E-07 3.48E-07 2.22E-06
-0.1667 -0.1667 0.2500 1 1.49201E-06 kpt; spin; max resid(k); each band:
9.79E-09 1.73E-07 1.49E-06 7.83E-07
-0.0833 -0.1667 0.3333 1 1.90551E-06 kpt; spin; max resid(k); each band:
1.30E-08 9.97E-08 1.23E-06 1.91E-06
-0.0833 -0.0833 0.4167 1 3.06888E-06 kpt; spin; max resid(k); each band:
1.64E-08 6.95E-08 3.07E-06 1.29E-06
-0.0833 0.3333 0.0000 1 2.98123E-06 kpt; spin; max resid(k); each band:
1.55E-08 1.06E-07 1.68E-06 2.98E-06
-0.1667 0.4167 0.0000 1 2.64316E-06 kpt; spin; max resid(k); each band:
1.43E-08 6.61E-08 7.76E-07 2.64E-06
-0.2500 0.5000 0.0000 1 2.48543E-06 kpt; spin; max resid(k); each band:
1.60E-08 1.05E-07 3.00E-07 2.49E-06
-0.1667 0.5000 0.0833 1 2.41435E-06 kpt; spin; max resid(k); each band:
1.19E-08 6.60E-08 6.46E-07 2.41E-06
-0.3333 -0.4167 0.0000 1 2.49999E-06 kpt; spin; max resid(k); each band:
1.80E-08 2.05E-07 1.15E-07 2.50E-06
-0.2500 -0.4167 0.0833 1 1.79087E-06 kpt; spin; max resid(k); each band:
1.37E-08 1.95E-07 4.14E-07 1.79E-06
-0.1667 -0.4167 0.1667 1 1.60607E-06 kpt; spin; max resid(k); each band:
1.02E-08 1.11E-07 4.51E-07 1.61E-06
-0.0833 -0.4167 0.2500 1 2.19895E-06 kpt; spin; max resid(k); each band:
1.25E-08 9.00E-08 2.83E-07 2.20E-06
-0.3333 -0.3333 0.0833 1 1.87048E-06 kpt; spin; max resid(k); each band:
1.36E-08 2.38E-07 1.87E-06 1.42E-07
-0.2500 -0.3333 0.1667 1 8.53403E-07 kpt; spin; max resid(k); each band:
9.83E-09 2.08E-07 8.53E-07 4.64E-07
-0.1667 -0.3333 0.2500 1 1.18653E-06 kpt; spin; max resid(k); each band:
1.07E-08 1.46E-07 2.90E-07 1.19E-06
-0.0833 -0.3333 0.3333 1 2.29786E-06 kpt; spin; max resid(k); each band:
1.37E-08 1.04E-07 1.50E-07 2.30E-06
-0.2500 -0.2500 0.2500 1 5.75461E-07 kpt; spin; max resid(k); each band:
8.28E-09 1.45E-07 5.75E-07 3.86E-07
-0.1667 -0.2500 0.3333 1 9.27444E-07 kpt; spin; max resid(k); each band:
1.05E-08 9.61E-08 6.03E-07 9.27E-07
-0.0833 -0.2500 0.4167 1 2.19293E-06 kpt; spin; max resid(k); each band:
1.41E-08 7.38E-08 3.83E-07 2.19E-06
-0.1667 -0.1667 0.4167 1 1.21333E-06 kpt; spin; max resid(k); each band:
1.11E-08 6.38E-08 1.21E-06 1.04E-06
-0.0833 -0.1667 0.5000 1 1.65681E-06 kpt; spin; max resid(k); each band:
1.41E-08 5.54E-08 1.57E-06 1.66E-06
-0.0833 -0.0833 -0.4167 1 2.81192E-06 kpt; spin; max resid(k); each band:
1.61E-08 5.54E-08 2.81E-06 1.35E-06
-0.0833 0.1667 0.0000 1 3.32562E-06 kpt; spin; max resid(k); each band:
1.50E-08 4.73E-07 2.20E-06 3.33E-06
-0.1667 0.2500 0.0000 1 2.78012E-06 kpt; spin; max resid(k); each band:
1.36E-08 1.68E-07 7.10E-07 2.78E-06
-0.2500 0.3333 0.0000 1 2.53160E-06 kpt; spin; max resid(k); each band:
1.51E-08 8.96E-08 2.83E-07 2.53E-06
-0.3333 0.4167 0.0000 1 2.53553E-06 kpt; spin; max resid(k); each band:
1.65E-08 1.38E-07 1.60E-07 2.54E-06
-0.4167 0.5000 0.0000 1 2.57370E-06 kpt; spin; max resid(k); each band:
2.01E-08 1.90E-07 7.92E-08 2.57E-06
-0.3333 0.5000 0.0833 1 2.10637E-06 kpt; spin; max resid(k); each band:
1.52E-08 1.72E-07 1.62E-07 2.11E-06
-0.2500 0.5000 0.1667 1 1.14969E-06 kpt; spin; max resid(k); each band:
1.03E-08 1.20E-07 2.76E-07 1.15E-06
-0.4167 -0.4167 0.0833 1 2.14290E-06 kpt; spin; max resid(k); each band:
1.57E-08 1.52E-07 2.14E-06 9.00E-08
-0.3333 -0.4167 0.1667 1 1.04793E-06 kpt; spin; max resid(k); each band:
1.10E-08 1.39E-07 1.05E-06 1.72E-07
-0.2500 -0.4167 0.2500 1 3.88995E-07 kpt; spin; max resid(k); each band:
1.08E-08 1.32E-07 3.89E-07 3.85E-07
-0.1667 -0.4167 0.3333 1 1.14107E-06 kpt; spin; max resid(k); each band:
1.15E-08 1.14E-07 2.03E-07 1.14E-06
-0.0833 -0.4167 0.4167 1 2.37206E-06 kpt; spin; max resid(k); each band:
1.62E-08 1.40E-07 1.10E-07 2.37E-06
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 6.7723E-03; max dE/dt= 6.7723E-03; dE/dt below (all hartree)
1 -0.006772334092 -0.006772334092 -0.006772334092
2 0.006772340511 0.006772340511 0.006772340511
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 0.00063652671661 0.00063652671661 0.00063652671661
2 -0.00063652671661 -0.00063652671661 -0.00063652671661
frms,max,avg= 6.3652672E-04 6.3652672E-04 -3.016E-10 -3.016E-10 -3.016E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.03273151767795 0.03273151767795 0.03273151767795
2 -0.03273151767795 -0.03273151767795 -0.03273151767795
frms,max,avg= 3.2731518E-02 3.2731518E-02 -1.551E-08 -1.551E-08 -1.551E-08 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08164 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34709 0.01762 0.06568 0.06946
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34709 0.01759 0.06561 0.06958
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32327 -0.07052 0.05066 0.05092
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33401 -0.02223 0.04386 0.04470
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32828 -0.04578 0.02615 0.06000
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33401 -0.02225 0.04396 0.04463
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32828 -0.04579 0.02617 0.05999
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32327 -0.07053 0.05060 0.05100
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12082 0.03561 0.04863
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30854 -0.09155 0.01575 0.03529
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10813 0.01129 0.04374
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31628 -0.06012 0.01975 0.02590
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07374 0.00392 0.03301
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08992 -0.01741 0.04111
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31628 -0.06014 0.01983 0.02583
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31188 -0.07376 0.00397 0.03297
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30412 -0.08993 -0.01739 0.04109
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30853 -0.09157 0.01583 0.03522
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30297 -0.10814 0.01135 0.04368
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30172 -0.12082 0.03569 0.04855
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09378 0.03411 0.05975
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29714 -0.11526 -0.00241 0.04243
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29384 -0.10392 -0.01894 0.02363
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29281 -0.11116 -0.01778 0.02623
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29725 -0.09279 0.00219 0.01235
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29484 -0.09617 -0.01453 0.01101
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10141 -0.03161 0.01145
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28695 -0.10554 -0.04294 0.01755
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29725 -0.09281 0.00227 0.01229
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29484 -0.09618 -0.01446 0.01095
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29094 -0.10142 -0.03157 0.01141
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28695 -0.10554 -0.04293 0.01753
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29383 -0.10394 -0.01886 0.02357
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29282 -0.11116 -0.01770 0.02615
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29282 -0.11115 -0.01773 0.02618
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29715 -0.11525 -0.00235 0.04235
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30297 -0.10813 0.01137 0.04365
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31414 -0.09377 0.03417 0.05966
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34058 -0.01374 0.04954 0.07687
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31770 -0.07067 0.00295 0.06187
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29495 -0.10123 -0.03482 0.03874
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10810 -0.04160 0.01746
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28359 -0.11357 -0.00691 0.00534
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28301 -0.10991 -0.02581 -0.00004
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10570 -0.03831 -0.00981
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28359 -0.11357 -0.00684 0.00528
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28301 -0.10992 -0.02575 -0.00010
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28252 -0.10570 -0.03825 -0.00986
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28252 -0.10569 -0.03828 -0.00984
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28301 -0.10990 -0.02581 -0.00005
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7772E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0139E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2792E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
, next max= 9.2792E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94466180410685E+00
Hartree energy = 8.04641986583590E-01
XC energy =-4.34457836949726E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41954725662544E+00
Electric field = 7.10583202232985E-03
NL psp energy= 6.05610140617225E-01
>>>>>>>>> Etotal=-1.01297431872775E+01
Other information on the energy :
Total energy(eV)=-2.75644336755265E+02 ; Band energy (Ha)= -7.1632301651E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.05586374E-07 sigma(3 2)= 3.63830873E-06
sigma(2 2)= -3.05586374E-07 sigma(3 1)= 3.63830873E-06
sigma(3 3)= -3.05586374E-07 sigma(2 1)= 3.63830873E-06
-Cartesian components of stress tensor (GPa) [Pressure= 8.9907E-03 GPa]
- sigma(1 1)= -8.99066035E-03 sigma(3 2)= 1.07042724E-01
- sigma(2 2)= -8.99066035E-03 sigma(3 1)= 1.07042724E-01
- sigma(3 3)= -8.99066035E-03 sigma(2 1)= 1.07042724E-01
================================================================================
== DATASET 24 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 23.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS23_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 186 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 190 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 186 for ikpt= 33
P newkpt: treating 4 bands with npw= 187 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 187 for ikpt= 38
P newkpt: treating 4 bands with npw= 178 for ikpt= 39
P newkpt: treating 4 bands with npw= 186 for ikpt= 40
P newkpt: treating 4 bands with npw= 186 for ikpt= 41
P newkpt: treating 4 bands with npw= 184 for ikpt= 42
P newkpt: treating 4 bands with npw= 192 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 192 for ikpt= 46
P newkpt: treating 4 bands with npw= 191 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 191 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.69 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.127377178289 -1.013E+01 1.017E-05 9.687E-05 9.457E-04 9.457E-04
ETOT 2 -10.127377368161 -1.899E-07 1.018E-05 6.219E-07 9.659E-05 8.491E-04
ETOT 3 -10.127377369668 -1.507E-09 1.018E-05 5.294E-08 1.719E-08 8.491E-04
ETOT 4 -10.127377369735 -6.721E-11 1.018E-05 2.944E-09 1.070E-06 8.480E-04
ETOT 5 -10.127377369734 1.748E-12 1.018E-05 2.773E-09 1.414E-07 8.479E-04
ETOT 6 -10.127377369738 -4.540E-12 1.018E-05 3.122E-10 1.190E-07 8.480E-04
ETOT 7 -10.127377369739 -3.588E-13 1.018E-05 2.368E-11 8.804E-08 8.479E-04
ETOT 8 -10.127377369739 -7.105E-15 1.018E-05 1.936E-12 2.056E-08 8.479E-04
At SCF step 8, etot is converged :
for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.671325029E-03
Ionic phase -7.500000000E-01
Total phase -7.403286750E-01
Remapping in [-1,1] -7.403286750E-01
Polarization -1.510358514E-02 (a.u. of charge)/bohr^2
Polarization -8.641480371E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.671325033E-03
Ionic phase -7.500000000E-01
Total phase -7.403286750E-01
Remapping in [-1,1] -7.403286750E-01
Polarization -1.510358514E-02 (a.u. of charge)/bohr^2
Polarization -8.641480371E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.671325037E-03
Ionic phase -7.500000000E-01
Total phase -7.403286750E-01
Remapping in [-1,1] -7.403286750E-01
Polarization -1.510358514E-02 (a.u. of charge)/bohr^2
Polarization -8.641480371E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.341744933E-03 0.341744933E-03 0.341744932E-03
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.261601768E-01 -0.261601768E-01 -0.261601768E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.195528552E-01 0.195528552E-01 0.195528552E-01
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.149674831E+01 -0.149674831E+01 -0.149674831E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00225916E-05 sigma(3 2)= 1.53221807E-05
sigma(2 2)= 1.00225916E-05 sigma(3 1)= 1.53221807E-05
sigma(3 3)= 1.00225916E-05 sigma(2 1)= 1.53221807E-05
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.41479145E-07 sigma(3 2)= 4.85810996E-06
sigma(2 2)= -4.41479145E-07 sigma(3 1)= 4.85810996E-06
sigma(3 3)= -4.41479145E-07 sigma(2 1)= 4.85810996E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.1755E-06; max= 1.0182E-05
-0.0833 -0.1667 0.0000 1 5.53988E-06 kpt; spin; max resid(k); each band:
2.96E-08 1.99E-06 5.54E-06 2.86E-06
-0.0833 -0.0833 0.0833 1 1.01816E-05 kpt; spin; max resid(k); each band:
2.96E-08 1.61E-06 2.12E-06 1.02E-05
-0.0833 -0.3333 0.0000 1 4.12620E-06 kpt; spin; max resid(k); each band:
2.92E-08 1.64E-07 4.05E-06 4.13E-06
-0.1667 -0.2500 0.0000 1 4.52149E-06 kpt; spin; max resid(k); each band:
2.55E-08 6.58E-07 1.40E-06 4.52E-06
-0.0833 -0.2500 0.0833 1 5.64579E-06 kpt; spin; max resid(k); each band:
2.43E-08 4.27E-07 2.03E-06 5.65E-06
-0.1667 -0.1667 0.0833 1 4.96226E-06 kpt; spin; max resid(k); each band:
2.04E-08 1.01E-06 4.96E-06 1.27E-06
-0.0833 -0.1667 0.1667 1 4.60662E-06 kpt; spin; max resid(k); each band:
2.11E-08 6.30E-07 2.18E-06 4.61E-06
-0.0833 -0.0833 0.2500 1 6.18278E-06 kpt; spin; max resid(k); each band:
2.59E-08 3.64E-07 1.83E-06 6.18E-06
-0.0833 0.5000 0.0000 1 5.21417E-06 kpt; spin; max resid(k); each band:
3.03E-08 9.72E-08 3.21E-06 5.21E-06
-0.1667 -0.4167 0.0000 1 4.52480E-06 kpt; spin; max resid(k); each band:
2.69E-08 1.51E-07 1.53E-06 4.52E-06
-0.0833 -0.4167 0.0833 1 5.96705E-06 kpt; spin; max resid(k); each band:
2.49E-08 1.13E-07 1.83E-06 5.97E-06
-0.2500 -0.3333 0.0000 1 4.30281E-06 kpt; spin; max resid(k); each band:
2.72E-08 4.09E-07 4.28E-07 4.30E-06
-0.1667 -0.3333 0.0833 1 3.68656E-06 kpt; spin; max resid(k); each band:
2.25E-08 3.63E-07 1.33E-06 3.69E-06
-0.0833 -0.3333 0.1667 1 4.67501E-06 kpt; spin; max resid(k); each band:
2.24E-08 1.96E-07 9.27E-07 4.68E-06
-0.2500 -0.2500 0.0833 1 3.27973E-06 kpt; spin; max resid(k); each band:
2.06E-08 6.44E-07 3.28E-06 5.09E-07
-0.1667 -0.2500 0.1667 1 2.25443E-06 kpt; spin; max resid(k); each band:
1.72E-08 4.92E-07 1.40E-06 2.25E-06
-0.0833 -0.2500 0.2500 1 3.95508E-06 kpt; spin; max resid(k); each band:
2.29E-08 2.67E-07 6.19E-07 3.96E-06
-0.1667 -0.1667 0.2500 1 2.65495E-06 kpt; spin; max resid(k); each band:
1.77E-08 3.06E-07 2.65E-06 1.39E-06
-0.0833 -0.1667 0.3333 1 3.39185E-06 kpt; spin; max resid(k); each band:
2.34E-08 1.77E-07 2.19E-06 3.39E-06
-0.0833 -0.0833 0.4167 1 5.46296E-06 kpt; spin; max resid(k); each band:
2.96E-08 1.23E-07 5.46E-06 2.29E-06
-0.0833 0.3333 0.0000 1 5.30842E-06 kpt; spin; max resid(k); each band:
2.79E-08 1.88E-07 3.00E-06 5.31E-06
-0.1667 0.4167 0.0000 1 4.70349E-06 kpt; spin; max resid(k); each band:
2.58E-08 1.17E-07 1.38E-06 4.70E-06
-0.2500 0.5000 0.0000 1 4.42252E-06 kpt; spin; max resid(k); each band:
2.88E-08 1.85E-07 5.33E-07 4.42E-06
-0.1667 0.5000 0.0833 1 4.29827E-06 kpt; spin; max resid(k); each band:
2.15E-08 1.17E-07 1.15E-06 4.30E-06
-0.3333 -0.4167 0.0000 1 4.44794E-06 kpt; spin; max resid(k); each band:
3.24E-08 3.65E-07 2.04E-07 4.45E-06
-0.2500 -0.4167 0.0833 1 3.18868E-06 kpt; spin; max resid(k); each band:
2.46E-08 3.46E-07 7.35E-07 3.19E-06
-0.1667 -0.4167 0.1667 1 2.85880E-06 kpt; spin; max resid(k); each band:
1.85E-08 1.96E-07 8.02E-07 2.86E-06
-0.0833 -0.4167 0.2500 1 3.91355E-06 kpt; spin; max resid(k); each band:
2.25E-08 1.59E-07 5.02E-07 3.91E-06
-0.3333 -0.3333 0.0833 1 3.32913E-06 kpt; spin; max resid(k); each band:
2.47E-08 4.23E-07 3.33E-06 2.53E-07
-0.2500 -0.3333 0.1667 1 1.51800E-06 kpt; spin; max resid(k); each band:
1.78E-08 3.69E-07 1.52E-06 8.27E-07
-0.1667 -0.3333 0.2500 1 2.11138E-06 kpt; spin; max resid(k); each band:
1.94E-08 2.60E-07 5.16E-07 2.11E-06
-0.0833 -0.3333 0.3333 1 4.08923E-06 kpt; spin; max resid(k); each band:
2.46E-08 1.84E-07 2.67E-07 4.09E-06
-0.2500 -0.2500 0.2500 1 1.02371E-06 kpt; spin; max resid(k); each band:
1.50E-08 2.56E-07 1.02E-06 6.86E-07
-0.1667 -0.2500 0.3333 1 1.64984E-06 kpt; spin; max resid(k); each band:
1.89E-08 1.70E-07 1.07E-06 1.65E-06
-0.0833 -0.2500 0.4167 1 3.90255E-06 kpt; spin; max resid(k); each band:
2.53E-08 1.31E-07 6.81E-07 3.90E-06
-0.1667 -0.1667 0.4167 1 2.15803E-06 kpt; spin; max resid(k); each band:
1.99E-08 1.13E-07 2.16E-06 1.85E-06
-0.0833 -0.1667 0.5000 1 2.94811E-06 kpt; spin; max resid(k); each band:
2.54E-08 9.81E-08 2.79E-06 2.95E-06
-0.0833 -0.0833 -0.4167 1 5.00482E-06 kpt; spin; max resid(k); each band:
2.90E-08 9.80E-08 5.00E-06 2.39E-06
-0.0833 0.1667 0.0000 1 5.92449E-06 kpt; spin; max resid(k); each band:
2.70E-08 8.40E-07 3.91E-06 5.92E-06
-0.1667 0.2500 0.0000 1 4.94782E-06 kpt; spin; max resid(k); each band:
2.45E-08 2.99E-07 1.26E-06 4.95E-06
-0.2500 0.3333 0.0000 1 4.50461E-06 kpt; spin; max resid(k); each band:
2.71E-08 1.59E-07 5.03E-07 4.50E-06
-0.3333 0.4167 0.0000 1 4.51147E-06 kpt; spin; max resid(k); each band:
2.97E-08 2.44E-07 2.84E-07 4.51E-06
-0.4167 0.5000 0.0000 1 4.57860E-06 kpt; spin; max resid(k); each band:
3.61E-08 3.37E-07 1.41E-07 4.58E-06
-0.3333 0.5000 0.0833 1 3.74923E-06 kpt; spin; max resid(k); each band:
2.75E-08 3.05E-07 2.88E-07 3.75E-06
-0.2500 0.5000 0.1667 1 2.04589E-06 kpt; spin; max resid(k); each band:
1.87E-08 2.12E-07 4.90E-07 2.05E-06
-0.4167 -0.4167 0.0833 1 3.81297E-06 kpt; spin; max resid(k); each band:
2.84E-08 2.69E-07 3.81E-06 1.60E-07
-0.3333 -0.4167 0.1667 1 1.86394E-06 kpt; spin; max resid(k); each band:
2.00E-08 2.47E-07 1.86E-06 3.07E-07
-0.2500 -0.4167 0.2500 1 6.91764E-07 kpt; spin; max resid(k); each band:
1.94E-08 2.34E-07 6.92E-07 6.86E-07
-0.1667 -0.4167 0.3333 1 2.03056E-06 kpt; spin; max resid(k); each band:
2.07E-08 2.03E-07 3.61E-07 2.03E-06
-0.0833 -0.4167 0.4167 1 4.22162E-06 kpt; spin; max resid(k); each band:
2.91E-08 2.49E-07 1.96E-07 4.22E-06
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 9.0218E-03; max dE/dt= 9.0218E-03; dE/dt below (all hartree)
1 -0.009021761691 -0.009021761691 -0.009021761691
2 0.009021768817 0.009021768817 0.009021768817
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 0.00084794870065 0.00084794870065 0.00084794870065
2 -0.00084794870065 -0.00084794870065 -0.00084794870065
frms,max,avg= 8.4794870E-04 8.4794870E-04 -3.349E-10 -3.349E-10 -3.349E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.04360327251217 0.04360327251217 0.04360327251217
2 -0.04360327251217 -0.04360327251217 -0.04360327251217
frms,max,avg= 4.3603273E-02 4.3603273E-02 -1.722E-08 -1.722E-08 -1.722E-08 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08169 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34709 0.01761 0.06570 0.06946
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34709 0.01758 0.06560 0.06962
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32327 -0.07052 0.05067 0.05092
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33401 -0.02223 0.04385 0.04472
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32828 -0.04579 0.02614 0.06002
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33401 -0.02227 0.04399 0.04462
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32828 -0.04580 0.02617 0.06000
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32327 -0.07054 0.05059 0.05103
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12083 0.03561 0.04866
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30854 -0.09156 0.01574 0.03530
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10814 0.01128 0.04377
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31628 -0.06012 0.01973 0.02591
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07375 0.00391 0.03303
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08993 -0.01742 0.04113
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31628 -0.06015 0.01985 0.02582
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31188 -0.07377 0.00398 0.03297
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30412 -0.08994 -0.01739 0.04111
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30854 -0.09159 0.01586 0.03521
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30297 -0.10815 0.01136 0.04369
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30172 -0.12083 0.03572 0.04854
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09379 0.03411 0.05977
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29715 -0.11527 -0.00242 0.04245
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29384 -0.10392 -0.01895 0.02365
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29282 -0.11116 -0.01779 0.02626
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29726 -0.09280 0.00218 0.01237
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29485 -0.09617 -0.01454 0.01103
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10142 -0.03162 0.01146
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28696 -0.10555 -0.04295 0.01756
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29725 -0.09282 0.00229 0.01228
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29485 -0.09619 -0.01444 0.01094
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29094 -0.10143 -0.03156 0.01141
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28696 -0.10555 -0.04293 0.01754
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29384 -0.10395 -0.01884 0.02355
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29282 -0.11117 -0.01768 0.02614
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29282 -0.11116 -0.01773 0.02618
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29715 -0.11526 -0.00233 0.04234
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30298 -0.10813 0.01138 0.04364
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31414 -0.09377 0.03420 0.05965
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34058 -0.01375 0.04955 0.07690
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31771 -0.07069 0.00294 0.06189
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29495 -0.10124 -0.03483 0.03876
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10811 -0.04161 0.01748
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28359 -0.11357 -0.00692 0.00536
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28301 -0.10992 -0.02582 -0.00002
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10571 -0.03832 -0.00979
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28359 -0.11357 -0.00682 0.00527
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28301 -0.10992 -0.02573 -0.00011
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28253 -0.10570 -0.03824 -0.00987
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28253 -0.10569 -0.03828 -0.00984
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28301 -0.10991 -0.02581 -0.00004
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7782E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0113E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2813E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
, next max= 9.2813E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94464189504890E+00
Hartree energy = 8.04611438759400E-01
XC energy =-4.34457103817235E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41953771177713E+00
Electric field = 9.45208809593552E-03
NL psp energy= 6.05663282791551E-01
>>>>>>>>> Etotal=-1.01273773697385E+01
Other information on the energy :
Total energy(eV)=-2.75579959584554E+02 ; Band energy (Ha)= -7.1632962976E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.41479145E-07 sigma(3 2)= 4.85810996E-06
sigma(2 2)= -4.41479145E-07 sigma(3 1)= 4.85810996E-06
sigma(3 3)= -4.41479145E-07 sigma(2 1)= 4.85810996E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.2989E-02 GPa]
- sigma(1 1)= -1.29887632E-02 sigma(3 2)= 1.42930511E-01
- sigma(2 2)= -1.29887632E-02 sigma(3 1)= 1.42930511E-01
- sigma(3 3)= -1.29887632E-02 sigma(2 1)= 1.42930511E-01
================================================================================
== DATASET 25 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 24.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS24_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 186 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 190 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 186 for ikpt= 33
P newkpt: treating 4 bands with npw= 187 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 187 for ikpt= 38
P newkpt: treating 4 bands with npw= 178 for ikpt= 39
P newkpt: treating 4 bands with npw= 186 for ikpt= 40
P newkpt: treating 4 bands with npw= 186 for ikpt= 41
P newkpt: treating 4 bands with npw= 184 for ikpt= 42
P newkpt: treating 4 bands with npw= 192 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 192 for ikpt= 46
P newkpt: treating 4 bands with npw= 191 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 191 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.87 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.125016956072 -1.013E+01 1.593E-05 9.697E-05 1.157E-03 1.157E-03
ETOT 2 -10.125017146628 -1.906E-07 1.595E-05 6.226E-07 9.643E-05 1.060E-03
ETOT 3 -10.125017148147 -1.519E-09 1.595E-05 5.258E-08 8.120E-08 1.060E-03
ETOT 4 -10.125017148213 -6.680E-11 1.595E-05 2.940E-09 1.057E-06 1.059E-03
ETOT 5 -10.125017148212 1.817E-12 1.595E-05 2.791E-09 1.387E-07 1.059E-03
ETOT 6 -10.125017148216 -4.579E-12 1.595E-05 3.150E-10 1.155E-07 1.059E-03
ETOT 7 -10.125017148216 -3.553E-13 1.595E-05 2.450E-11 8.810E-08 1.059E-03
ETOT 8 -10.125017148216 -1.954E-14 1.595E-05 2.015E-12 2.091E-08 1.059E-03
At SCF step 8, etot is converged :
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.142693653E-02
Ionic phase -7.500000000E-01
Total phase -7.385730635E-01
Remapping in [-1,1] -7.385730635E-01
Polarization -1.506776858E-02 (a.u. of charge)/bohr^2
Polarization -8.620988011E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.142693653E-02
Ionic phase -7.500000000E-01
Total phase -7.385730635E-01
Remapping in [-1,1] -7.385730635E-01
Polarization -1.506776858E-02 (a.u. of charge)/bohr^2
Polarization -8.620988011E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.142693653E-02
Ionic phase -7.500000000E-01
Total phase -7.385730635E-01
Remapping in [-1,1] -7.385730635E-01
Polarization -1.506776858E-02 (a.u. of charge)/bohr^2
Polarization -8.620988011E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.403781037E-03 0.403781037E-03 0.403781037E-03
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.260981407E-01 -0.260981407E-01 -0.260981407E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.231022362E-01 0.231022362E-01 0.231022362E-01
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.149319892E+01 -0.149319892E+01 -0.149319892E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.24540980E-05 sigma(3 2)= 1.91305427E-05
sigma(2 2)= 1.24540980E-05 sigma(3 1)= 1.91305427E-05
sigma(3 3)= 1.24540980E-05 sigma(2 1)= 1.91305427E-05
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.94972375E-07 sigma(3 2)= 6.08147234E-06
sigma(2 2)= -5.94972375E-07 sigma(3 1)= 6.08147234E-06
sigma(3 3)= -5.94972375E-07 sigma(2 1)= 6.08147234E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.8388E-06; max= 1.5950E-05
-0.0833 -0.1667 0.0000 1 8.65340E-06 kpt; spin; max resid(k); each band:
4.67E-08 3.11E-06 8.65E-06 4.49E-06
-0.0833 -0.0833 0.0833 1 1.59497E-05 kpt; spin; max resid(k); each band:
4.67E-08 2.52E-06 3.31E-06 1.59E-05
-0.0833 -0.3333 0.0000 1 7.03011E-06 kpt; spin; max resid(k); each band:
4.63E-08 2.56E-07 5.75E-06 7.03E-06
-0.1667 -0.2500 0.0000 1 7.08326E-06 kpt; spin; max resid(k); each band:
4.02E-08 1.02E-06 2.19E-06 7.08E-06
-0.0833 -0.2500 0.0833 1 8.83865E-06 kpt; spin; max resid(k); each band:
3.84E-08 6.66E-07 3.17E-06 8.84E-06
-0.1667 -0.1667 0.0833 1 7.76691E-06 kpt; spin; max resid(k); each band:
3.22E-08 1.57E-06 7.77E-06 1.98E-06
-0.0833 -0.1667 0.1667 1 7.21353E-06 kpt; spin; max resid(k); each band:
3.33E-08 9.83E-07 3.40E-06 7.21E-06
-0.0833 -0.0833 0.2500 1 9.67883E-06 kpt; spin; max resid(k); each band:
4.10E-08 5.69E-07 2.86E-06 9.68E-06
-0.0833 0.5000 0.0000 1 8.16489E-06 kpt; spin; max resid(k); each band:
4.81E-08 1.51E-07 5.01E-06 8.16E-06
-0.1667 -0.4167 0.0000 1 7.07841E-06 kpt; spin; max resid(k); each band:
4.24E-08 2.36E-07 2.38E-06 7.08E-06
-0.0833 -0.4167 0.0833 1 9.33860E-06 kpt; spin; max resid(k); each band:
3.94E-08 1.76E-07 2.85E-06 9.34E-06
-0.2500 -0.3333 0.0000 1 6.73030E-06 kpt; spin; max resid(k); each band:
4.29E-08 6.38E-07 6.68E-07 6.73E-06
-0.1667 -0.3333 0.0833 1 5.77071E-06 kpt; spin; max resid(k); each band:
3.56E-08 5.67E-07 2.08E-06 5.77E-06
-0.0833 -0.3333 0.1667 1 7.31566E-06 kpt; spin; max resid(k); each band:
3.54E-08 3.05E-07 1.45E-06 7.32E-06
-0.2500 -0.2500 0.0833 1 5.13195E-06 kpt; spin; max resid(k); each band:
3.26E-08 1.01E-06 5.13E-06 7.95E-07
-0.1667 -0.2500 0.1667 1 3.52855E-06 kpt; spin; max resid(k); each band:
2.72E-08 7.68E-07 2.18E-06 3.53E-06
-0.0833 -0.2500 0.2500 1 6.18796E-06 kpt; spin; max resid(k); each band:
3.62E-08 4.16E-07 9.66E-07 6.19E-06
-0.1667 -0.1667 0.2500 1 4.15244E-06 kpt; spin; max resid(k); each band:
2.80E-08 4.77E-07 4.15E-06 2.18E-06
-0.0833 -0.1667 0.3333 1 5.30696E-06 kpt; spin; max resid(k); each band:
3.70E-08 2.76E-07 3.43E-06 5.31E-06
-0.0833 -0.0833 0.4167 1 8.54825E-06 kpt; spin; max resid(k); each band:
4.70E-08 1.92E-07 8.55E-06 3.59E-06
-0.0833 0.3333 0.0000 1 8.30888E-06 kpt; spin; max resid(k); each band:
4.43E-08 2.93E-07 4.68E-06 8.31E-06
-0.1667 0.4167 0.0000 1 7.35677E-06 kpt; spin; max resid(k); each band:
4.09E-08 1.83E-07 2.16E-06 7.36E-06
-0.2500 0.5000 0.0000 1 6.91688E-06 kpt; spin; max resid(k); each band:
4.55E-08 2.89E-07 8.33E-07 6.92E-06
-0.1667 0.5000 0.0833 1 6.72626E-06 kpt; spin; max resid(k); each band:
3.40E-08 1.82E-07 1.79E-06 6.73E-06
-0.3333 -0.4167 0.0000 1 6.95587E-06 kpt; spin; max resid(k); each band:
5.11E-08 5.69E-07 3.18E-07 6.96E-06
-0.2500 -0.4167 0.0833 1 4.99027E-06 kpt; spin; max resid(k); each band:
3.90E-08 5.40E-07 1.15E-06 4.99E-06
-0.1667 -0.4167 0.1667 1 4.47284E-06 kpt; spin; max resid(k); each band:
2.94E-08 3.06E-07 1.25E-06 4.47E-06
-0.0833 -0.4167 0.2500 1 6.12216E-06 kpt; spin; max resid(k); each band:
3.57E-08 2.48E-07 7.85E-07 6.12E-06
-0.3333 -0.3333 0.0833 1 5.20790E-06 kpt; spin; max resid(k); each band:
3.92E-08 6.59E-07 5.21E-06 3.95E-07
-0.2500 -0.3333 0.1667 1 2.37320E-06 kpt; spin; max resid(k); each band:
2.83E-08 5.75E-07 2.37E-06 1.29E-06
-0.1667 -0.3333 0.2500 1 3.30231E-06 kpt; spin; max resid(k); each band:
3.07E-08 4.05E-07 8.06E-07 3.30E-06
-0.0833 -0.3333 0.3333 1 6.39649E-06 kpt; spin; max resid(k); each band:
3.90E-08 2.86E-07 4.18E-07 6.40E-06
-0.2500 -0.2500 0.2500 1 1.60054E-06 kpt; spin; max resid(k); each band:
2.38E-08 3.99E-07 1.60E-06 1.07E-06
-0.1667 -0.2500 0.3333 1 2.57965E-06 kpt; spin; max resid(k); each band:
2.98E-08 2.66E-07 1.68E-06 2.58E-06
-0.0833 -0.2500 0.4167 1 6.10460E-06 kpt; spin; max resid(k); each band:
4.00E-08 2.04E-07 1.06E-06 6.10E-06
-0.1667 -0.1667 0.4167 1 3.37344E-06 kpt; spin; max resid(k); each band:
3.15E-08 1.76E-07 3.37E-06 2.89E-06
-0.0833 -0.1667 0.5000 1 4.61109E-06 kpt; spin; max resid(k); each band:
4.01E-08 1.53E-07 4.36E-06 4.61E-06
-0.0833 -0.0833 -0.4167 1 7.82974E-06 kpt; spin; max resid(k); each band:
4.59E-08 1.53E-07 7.83E-06 3.74E-06
-0.0833 0.1667 0.0000 1 9.27863E-06 kpt; spin; max resid(k); each band:
4.27E-08 1.31E-06 6.13E-06 9.28E-06
-0.1667 0.2500 0.0000 1 7.73993E-06 kpt; spin; max resid(k); each band:
3.87E-08 4.67E-07 1.97E-06 7.74E-06
-0.2500 0.3333 0.0000 1 7.04513E-06 kpt; spin; max resid(k); each band:
4.29E-08 2.47E-07 7.86E-07 7.05E-06
-0.3333 0.4167 0.0000 1 7.05577E-06 kpt; spin; max resid(k); each band:
4.69E-08 3.80E-07 4.45E-07 7.06E-06
-0.4167 0.5000 0.0000 1 7.15965E-06 kpt; spin; max resid(k); each band:
5.71E-08 5.25E-07 2.20E-07 7.16E-06
-0.3333 0.5000 0.0833 1 5.86583E-06 kpt; spin; max resid(k); each band:
4.35E-08 4.76E-07 4.49E-07 5.87E-06
-0.2500 0.5000 0.1667 1 3.19994E-06 kpt; spin; max resid(k); each band:
2.97E-08 3.30E-07 7.66E-07 3.20E-06
-0.4167 -0.4167 0.0833 1 5.96352E-06 kpt; spin; max resid(k); each band:
4.51E-08 4.19E-07 5.96E-06 2.50E-07
-0.3333 -0.4167 0.1667 1 2.91391E-06 kpt; spin; max resid(k); each band:
3.18E-08 3.84E-07 2.91E-06 4.80E-07
-0.2500 -0.4167 0.2500 1 1.08117E-06 kpt; spin; max resid(k); each band:
3.08E-08 3.65E-07 1.08E-06 1.07E-06
-0.1667 -0.4167 0.3333 1 3.17599E-06 kpt; spin; max resid(k); each band:
3.29E-08 3.15E-07 5.63E-07 3.18E-06
-0.0833 -0.4167 0.4167 1 6.60433E-06 kpt; spin; max resid(k); each band:
4.61E-08 3.87E-07 3.07E-07 6.60E-06
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.1267E-02; max dE/dt= 1.1267E-02; dE/dt below (all hartree)
1 -0.011267121672 -0.011267121672 -0.011267121672
2 0.011267129008 0.011267129008 0.011267129008
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 0.00105898834913 0.00105898834913 0.00105898834913
2 -0.00105898834913 -0.00105898834913 -0.00105898834913
frms,max,avg= 1.0589883E-03 1.0589883E-03 -3.448E-10 -3.448E-10 -3.448E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.05445536686222 0.05445536686222 0.05445536686222
2 -0.05445536686222 -0.05445536686222 -0.05445536686222
frms,max,avg= 5.4455367E-02 5.4455367E-02 -1.773E-08 -1.773E-08 -1.773E-08 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08174 Average Vxc (hartree)= -0.34401
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34710 0.01761 0.06573 0.06946
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34710 0.01757 0.06559 0.06968
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32328 -0.07053 0.05068 0.05094
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33402 -0.02223 0.04384 0.04473
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32829 -0.04580 0.02614 0.06005
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33402 -0.02228 0.04402 0.04461
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32828 -0.04582 0.02618 0.06002
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32327 -0.07055 0.05057 0.05107
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30173 -0.12084 0.03561 0.04868
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30855 -0.09156 0.01573 0.03532
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30298 -0.10815 0.01127 0.04381
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31629 -0.06012 0.01972 0.02593
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31189 -0.07376 0.00390 0.03305
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30413 -0.08995 -0.01743 0.04115
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31629 -0.06016 0.01988 0.02581
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31189 -0.07379 0.00399 0.03298
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30413 -0.08996 -0.01739 0.04112
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30854 -0.09160 0.01588 0.03519
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30298 -0.10816 0.01137 0.04369
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30173 -0.12084 0.03575 0.04853
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31415 -0.09380 0.03411 0.05980
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29715 -0.11528 -0.00242 0.04247
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29385 -0.10393 -0.01896 0.02367
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29282 -0.11117 -0.01781 0.02628
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29726 -0.09280 0.00217 0.01239
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29485 -0.09618 -0.01456 0.01105
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29095 -0.10143 -0.03163 0.01148
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28696 -0.10556 -0.04296 0.01758
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29726 -0.09283 0.00231 0.01227
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29485 -0.09621 -0.01443 0.01094
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29095 -0.10144 -0.03156 0.01141
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28696 -0.10556 -0.04294 0.01756
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29384 -0.10397 -0.01882 0.02354
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29283 -0.11118 -0.01767 0.02613
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29283 -0.11117 -0.01773 0.02619
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29716 -0.11527 -0.00231 0.04233
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30298 -0.10814 0.01140 0.04364
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31415 -0.09378 0.03422 0.05964
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34059 -0.01377 0.04955 0.07692
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31771 -0.07070 0.00294 0.06191
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29495 -0.10126 -0.03483 0.03878
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28417 -0.10812 -0.04162 0.01750
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28360 -0.11357 -0.00693 0.00538
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28302 -0.10992 -0.02584 0.00000
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28253 -0.10571 -0.03833 -0.00978
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28360 -0.11358 -0.00681 0.00526
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28302 -0.10993 -0.02572 -0.00012
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28254 -0.10571 -0.03824 -0.00988
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28254 -0.10569 -0.03828 -0.00984
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28302 -0.10991 -0.02582 -0.00003
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7794E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0089E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2834E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
, next max= 9.2834E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94461666316584E+00
Hartree energy = 8.04572533937796E-01
XC energy =-4.34456095990972E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41951862004133E+00
Electric field = 1.17870918303416E-02
NL psp energy= 6.05723467285442E-01
>>>>>>>>> Etotal=-1.01250171482165E+01
Other information on the energy :
Total energy(eV)=-2.75515734689212E+02 ; Band energy (Ha)= -7.1633809276E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.94972375E-07 sigma(3 2)= 6.08147234E-06
sigma(2 2)= -5.94972375E-07 sigma(3 1)= 6.08147234E-06
sigma(3 3)= -5.94972375E-07 sigma(2 1)= 6.08147234E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.7505E-02 GPa]
- sigma(1 1)= -1.75046893E-02 sigma(3 2)= 1.78923070E-01
- sigma(2 2)= -1.75046893E-02 sigma(3 1)= 1.78923070E-01
- sigma(3 3)= -1.75046893E-02 sigma(2 1)= 1.78923070E-01
================================================================================
== DATASET 31 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS11_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 2 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 3 186, make ikpt,npw= 3 186
- newkpt: read input wf with ikpt,npw= 4 180, make ikpt,npw= 4 180
- newkpt: read input wf with ikpt,npw= 5 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 6 180, make ikpt,npw= 6 180
- newkpt: read input wf with ikpt,npw= 7 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 8 186, make ikpt,npw= 8 186
- newkpt: read input wf with ikpt,npw= 9 182, make ikpt,npw= 9 182
- newkpt: read input wf with ikpt,npw= 10 185, make ikpt,npw= 10 185
- newkpt: read input wf with ikpt,npw= 11 184, make ikpt,npw= 11 184
- newkpt: read input wf with ikpt,npw= 12 186, make ikpt,npw= 12 186
- newkpt: read input wf with ikpt,npw= 13 188, make ikpt,npw= 13 188
- newkpt: read input wf with ikpt,npw= 14 187, make ikpt,npw= 14 187
- newkpt: read input wf with ikpt,npw= 15 186, make ikpt,npw= 15 186
- newkpt: read input wf with ikpt,npw= 16 188, make ikpt,npw= 16 188
- newkpt: read input wf with ikpt,npw= 17 187, make ikpt,npw= 17 187
- newkpt: read input wf with ikpt,npw= 18 185, make ikpt,npw= 18 185
- newkpt: read input wf with ikpt,npw= 19 184, make ikpt,npw= 19 184
- newkpt: read input wf with ikpt,npw= 20 182, make ikpt,npw= 20 182
- newkpt: read input wf with ikpt,npw= 21 187, make ikpt,npw= 21 187
- newkpt: read input wf with ikpt,npw= 22 183, make ikpt,npw= 22 183
- newkpt: read input wf with ikpt,npw= 23 186, make ikpt,npw= 23 186
- newkpt: read input wf with ikpt,npw= 24 187, make ikpt,npw= 24 187
- newkpt: read input wf with ikpt,npw= 25 190, make ikpt,npw= 25 190
- newkpt: read input wf with ikpt,npw= 26 190, make ikpt,npw= 26 190
- newkpt: read input wf with ikpt,npw= 27 190, make ikpt,npw= 27 190
- newkpt: read input wf with ikpt,npw= 28 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 29 190, make ikpt,npw= 29 190
- newkpt: read input wf with ikpt,npw= 30 190, make ikpt,npw= 30 190
- newkpt: read input wf with ikpt,npw= 31 190, make ikpt,npw= 31 190
- newkpt: read input wf with ikpt,npw= 32 186, make ikpt,npw= 32 186
- newkpt: read input wf with ikpt,npw= 33 186, make ikpt,npw= 33 186
- newkpt: read input wf with ikpt,npw= 34 187, make ikpt,npw= 34 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 35 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 36 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 37 184
- newkpt: read input wf with ikpt,npw= 38 187, make ikpt,npw= 38 187
- newkpt: read input wf with ikpt,npw= 39 178, make ikpt,npw= 39 178
- newkpt: read input wf with ikpt,npw= 40 186, make ikpt,npw= 40 186
- newkpt: read input wf with ikpt,npw= 41 186, make ikpt,npw= 41 186
- newkpt: read input wf with ikpt,npw= 42 184, make ikpt,npw= 42 184
- newkpt: read input wf with ikpt,npw= 43 192, make ikpt,npw= 43 192
- newkpt: read input wf with ikpt,npw= 44 191, make ikpt,npw= 44 191
- newkpt: read input wf with ikpt,npw= 45 190, make ikpt,npw= 45 190
- newkpt: read input wf with ikpt,npw= 46 192, make ikpt,npw= 46 192
- newkpt: read input wf with ikpt,npw= 47 191, make ikpt,npw= 47 191
- newkpt: read input wf with ikpt,npw= 48 190, make ikpt,npw= 48 190
- newkpt: read input wf with ikpt,npw= 49 190, make ikpt,npw= 49 190
- newkpt: read input wf with ikpt,npw= 50 191, make ikpt,npw= 50 191
- newkpt : prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.17 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.139161351758 -1.014E+01 7.945E-05 4.427E-02 1.651E-04 1.651E-04
ETOT 2 -10.139257841478 -9.649E-05 6.419E-07 2.058E-03 8.645E-05 2.516E-04
ETOT 3 -10.139259869955 -2.028E-06 6.383E-07 1.241E-03 6.963E-06 2.446E-04
ETOT 4 -10.139262057791 -2.188E-06 6.315E-07 6.939E-05 2.990E-05 2.147E-04
ETOT 5 -10.139262151751 -9.396E-08 6.312E-07 4.668E-06 1.727E-06 2.130E-04
ETOT 6 -10.139262156869 -5.119E-09 6.314E-07 5.091E-07 8.652E-08 2.129E-04
ETOT 7 -10.139262156914 -4.493E-11 6.314E-07 4.001E-07 1.879E-08 2.129E-04
ETOT 8 -10.139262157367 -4.531E-10 6.313E-07 3.246E-08 1.974E-08 2.130E-04
ETOT 9 -10.139262157404 -3.642E-11 6.314E-07 5.274E-10 2.385E-08 2.129E-04
ETOT 10 -10.139262157404 -2.931E-13 6.314E-07 4.586E-11 2.782E-09 2.129E-04
ETOT 11 -10.139262157404 -1.030E-13 6.314E-07 3.736E-12 9.022E-09 2.129E-04
At SCF step 11, etot is converged :
for the second time, diff in etot= 1.030E-13 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.538506065E-04
Ionic phase -7.500000000E-01
Total phase -7.490461494E-01
Remapping in [-1,1] -7.490461494E-01
Polarization -1.528143198E-02 (a.u. of charge)/bohr^2
Polarization -8.743235020E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.538505827E-04
Ionic phase -7.500000000E-01
Total phase -7.490461494E-01
Remapping in [-1,1] -7.490461494E-01
Polarization -1.528143198E-02 (a.u. of charge)/bohr^2
Polarization -8.743235020E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.538505588E-04
Ionic phase -7.500000000E-01
Total phase -7.490461494E-01
Remapping in [-1,1] -7.490461494E-01
Polarization -1.528143198E-02 (a.u. of charge)/bohr^2
Polarization -8.743235020E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.337051643E-04 0.337051647E-04 0.337051651E-04
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.264682166E-01 -0.264682166E-01 -0.264682166E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.192843297E-02 0.192843299E-02 0.192843302E-02
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.151437273E+01 -0.151437273E+01 -0.151437273E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.58046638E-06 sigma(3 2)= -3.85257831E-06
sigma(2 2)= -2.58046638E-06 sigma(3 1)= -3.85257831E-06
sigma(3 3)= -2.58046638E-06 sigma(2 1)= -3.85257831E-06
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63552785E-08 sigma(3 2)= -1.20575665E-06
sigma(2 2)= 6.63552785E-08 sigma(3 1)= -1.20575665E-06
sigma(3 3)= 6.63552785E-08 sigma(2 1)= -1.20575665E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.3173E-08; max= 6.3138E-07
-0.0833 -0.1667 0.0000 1 3.46205E-07 kpt; spin; max resid(k); each band:
1.78E-09 1.24E-07 3.46E-07 1.75E-07
-0.0833 -0.0833 0.0833 1 6.31376E-07 kpt; spin; max resid(k); each band:
1.78E-09 1.00E-07 1.31E-07 6.31E-07
-0.0833 -0.3333 0.0000 1 3.22790E-07 kpt; spin; max resid(k); each band:
1.72E-09 1.04E-08 3.23E-07 1.86E-07
-0.1667 -0.2500 0.0000 1 2.78458E-07 kpt; spin; max resid(k); each band:
1.51E-09 4.17E-08 8.99E-08 2.78E-07
-0.0833 -0.2500 0.0833 1 3.50258E-07 kpt; spin; max resid(k); each band:
1.44E-09 2.70E-08 1.27E-07 3.50E-07
-0.1667 -0.1667 0.0833 1 3.07936E-07 kpt; spin; max resid(k); each band:
1.22E-09 6.33E-08 3.08E-07 7.89E-08
-0.0833 -0.1667 0.1667 1 2.85665E-07 kpt; spin; max resid(k); each band:
1.25E-09 3.96E-08 1.36E-07 2.86E-07
-0.0833 -0.0833 0.2500 1 3.83937E-07 kpt; spin; max resid(k); each band:
1.52E-09 2.30E-08 1.14E-07 3.84E-07
-0.0833 0.5000 0.0000 1 3.23234E-07 kpt; spin; max resid(k); each band:
1.75E-09 6.21E-09 2.01E-07 3.23E-07
-0.1667 -0.4167 0.0000 1 2.81357E-07 kpt; spin; max resid(k); each band:
1.59E-09 9.59E-09 9.56E-08 2.81E-07
-0.0833 -0.4167 0.0833 1 3.70584E-07 kpt; spin; max resid(k); each band:
1.46E-09 7.16E-09 1.14E-07 3.71E-07
-0.2500 -0.3333 0.0000 1 2.67651E-07 kpt; spin; max resid(k); each band:
1.61E-09 2.60E-08 2.67E-08 2.68E-07
-0.1667 -0.3333 0.0833 1 2.28635E-07 kpt; spin; max resid(k); each band:
1.33E-09 2.29E-08 8.35E-08 2.29E-07
-0.0833 -0.3333 0.1667 1 2.90489E-07 kpt; spin; max resid(k); each band:
1.32E-09 1.24E-08 5.80E-08 2.90E-07
-0.2500 -0.2500 0.0833 1 2.03527E-07 kpt; spin; max resid(k); each band:
1.20E-09 4.06E-08 2.04E-07 3.18E-08
-0.1667 -0.2500 0.1667 1 1.39913E-07 kpt; spin; max resid(k); each band:
1.00E-09 3.11E-08 8.72E-08 1.40E-07
-0.0833 -0.2500 0.2500 1 2.45888E-07 kpt; spin; max resid(k); each band:
1.35E-09 1.68E-08 3.86E-08 2.46E-07
-0.1667 -0.1667 0.2500 1 1.65235E-07 kpt; spin; max resid(k); each band:
1.03E-09 1.93E-08 1.65E-07 8.69E-08
-0.0833 -0.1667 0.3333 1 2.10842E-07 kpt; spin; max resid(k); each band:
1.37E-09 1.12E-08 1.37E-07 2.11E-07
-0.0833 -0.0833 0.4167 1 3.39655E-07 kpt; spin; max resid(k); each band:
1.72E-09 7.83E-09 3.40E-07 1.43E-07
-0.0833 0.3333 0.0000 1 3.29633E-07 kpt; spin; max resid(k); each band:
1.62E-09 1.19E-08 1.87E-07 3.30E-07
-0.1667 0.4167 0.0000 1 2.92732E-07 kpt; spin; max resid(k); each band:
1.51E-09 7.42E-09 8.63E-08 2.93E-07
-0.2500 0.5000 0.0000 1 2.75344E-07 kpt; spin; max resid(k); each band:
1.70E-09 1.18E-08 3.33E-08 2.75E-07
-0.1667 0.5000 0.0833 1 2.67005E-07 kpt; spin; max resid(k); each band:
1.25E-09 7.43E-09 7.20E-08 2.67E-07
-0.3333 -0.4167 0.0000 1 2.77093E-07 kpt; spin; max resid(k); each band:
1.91E-09 2.30E-08 1.27E-08 2.77E-07
-0.2500 -0.4167 0.0833 1 1.97857E-07 kpt; spin; max resid(k); each band:
1.44E-09 2.19E-08 4.61E-08 1.98E-07
-0.1667 -0.4167 0.1667 1 1.77703E-07 kpt; spin; max resid(k); each band:
1.07E-09 1.25E-08 5.03E-08 1.78E-07
-0.0833 -0.4167 0.2500 1 2.43451E-07 kpt; spin; max resid(k); each band:
1.31E-09 1.02E-08 3.14E-08 2.43E-07
-0.3333 -0.3333 0.0833 1 2.06926E-07 kpt; spin; max resid(k); each band:
1.42E-09 2.68E-08 2.07E-07 1.58E-08
-0.2500 -0.3333 0.1667 1 9.46086E-08 kpt; spin; max resid(k); each band:
1.02E-09 2.33E-08 9.46E-08 5.13E-08
-0.1667 -0.3333 0.2500 1 1.31403E-07 kpt; spin; max resid(k); each band:
1.13E-09 1.64E-08 3.22E-08 1.31E-07
-0.0833 -0.3333 0.3333 1 2.54514E-07 kpt; spin; max resid(k); each band:
1.44E-09 1.17E-08 1.66E-08 2.55E-07
-0.2500 -0.2500 0.2500 1 6.37586E-08 kpt; spin; max resid(k); each band:
8.60E-10 1.63E-08 6.38E-08 4.28E-08
-0.1667 -0.2500 0.3333 1 1.02836E-07 kpt; spin; max resid(k); each band:
1.11E-09 1.08E-08 6.68E-08 1.03E-07
-0.0833 -0.2500 0.4167 1 2.42897E-07 kpt; spin; max resid(k); each band:
1.49E-09 8.31E-09 4.26E-08 2.43E-07
-0.1667 -0.1667 0.4167 1 1.34548E-07 kpt; spin; max resid(k); each band:
1.17E-09 7.17E-09 1.35E-07 1.15E-07
-0.0833 -0.1667 0.5000 1 1.83619E-07 kpt; spin; max resid(k); each band:
1.50E-09 6.23E-09 1.74E-07 1.84E-07
-0.0833 -0.0833 -0.4167 1 3.11190E-07 kpt; spin; max resid(k); each band:
1.70E-09 6.26E-09 3.11E-07 1.49E-07
-0.0833 0.1667 0.0000 1 3.67382E-07 kpt; spin; max resid(k); each band:
1.60E-09 5.28E-08 2.44E-07 3.67E-07
-0.1667 0.2500 0.0000 1 3.07777E-07 kpt; spin; max resid(k); each band:
1.44E-09 1.88E-08 7.89E-08 3.08E-07
-0.2500 0.3333 0.0000 1 2.80466E-07 kpt; spin; max resid(k); each band:
1.59E-09 1.01E-08 3.15E-08 2.80E-07
-0.3333 0.4167 0.0000 1 2.80992E-07 kpt; spin; max resid(k); each band:
1.75E-09 1.55E-08 1.76E-08 2.81E-07
-0.4167 0.5000 0.0000 1 2.85461E-07 kpt; spin; max resid(k); each band:
2.13E-09 2.12E-08 8.80E-09 2.85E-07
-0.3333 0.5000 0.0833 1 2.33104E-07 kpt; spin; max resid(k); each band:
1.60E-09 1.93E-08 1.80E-08 2.33E-07
-0.2500 0.5000 0.1667 1 1.27284E-07 kpt; spin; max resid(k); each band:
1.07E-09 1.35E-08 3.07E-08 1.27E-07
-0.4167 -0.4167 0.0833 1 2.37457E-07 kpt; spin; max resid(k); each band:
1.63E-09 1.71E-08 2.37E-07 1.00E-08
-0.3333 -0.4167 0.1667 1 1.16206E-07 kpt; spin; max resid(k); each band:
1.15E-09 1.56E-08 1.16E-07 1.90E-08
-0.2500 -0.4167 0.2500 1 4.31462E-08 kpt; spin; max resid(k); each band:
1.14E-09 1.49E-08 4.31E-08 4.26E-08
-0.1667 -0.4167 0.3333 1 1.26333E-07 kpt; spin; max resid(k); each band:
1.21E-09 1.29E-08 2.26E-08 1.26E-07
-0.0833 -0.4167 0.4167 1 2.62725E-07 kpt; spin; max resid(k); each band:
1.71E-09 1.58E-08 1.23E-08 2.63E-07
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.2654E-03; max dE/dt= 2.2654E-03; dE/dt below (all hartree)
1 0.002265367437 0.002265367437 0.002265367437
2 -0.002265365337 -0.002265365337 -0.002265365337
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 -0.00021292002512 -0.00021292002512 -0.00021292002512
2 0.00021292002512 0.00021292002512 0.00021292002512
frms,max,avg= 2.1292003E-04 2.1292003E-04 -9.870E-11 -9.870E-11 -9.870E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01094878719854 -0.01094878719854 -0.01094878719854
2 0.01094878719854 0.01094878719854 0.01094878719854
frms,max,avg= 1.0948787E-02 1.0948787E-02 -5.076E-09 -5.076E-09 -5.076E-09 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08157 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01763 0.06563 0.06949
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34708 0.01764 0.06565 0.06946
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32326 -0.07049 0.05063 0.05093
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33400 -0.02222 0.04389 0.04466
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32827 -0.04574 0.02616 0.05994
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33400 -0.02221 0.04387 0.04467
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32828 -0.04574 0.02615 0.05994
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32327 -0.07049 0.05064 0.05090
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12078 0.03563 0.04858
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30854 -0.09153 0.01577 0.03524
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10810 0.01134 0.04366
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31627 -0.06011 0.01978 0.02586
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07371 0.00395 0.03294
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08988 -0.01739 0.04105
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31628 -0.06010 0.01975 0.02587
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31188 -0.07370 0.00394 0.03296
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30412 -0.08988 -0.01740 0.04106
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30854 -0.09152 0.01575 0.03526
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30297 -0.10810 0.01132 0.04368
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30172 -0.12078 0.03561 0.04860
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09374 0.03412 0.05969
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29715 -0.11522 -0.00239 0.04238
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29383 -0.10390 -0.01891 0.02359
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29282 -0.11112 -0.01773 0.02616
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29725 -0.09279 0.00223 0.01231
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29484 -0.09614 -0.01449 0.01095
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10138 -0.03157 0.01138
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28695 -0.10551 -0.04291 0.01749
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29725 -0.09279 0.00221 0.01232
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29484 -0.09614 -0.01451 0.01097
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29094 -0.10137 -0.03159 0.01140
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28695 -0.10551 -0.04292 0.01750
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29383 -0.10389 -0.01894 0.02360
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29281 -0.11112 -0.01776 0.02618
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29281 -0.11113 -0.01775 0.02618
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29714 -0.11522 -0.00242 0.04240
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30297 -0.10810 0.01132 0.04369
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31414 -0.09374 0.03410 0.05972
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34057 -0.01370 0.04954 0.07681
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31770 -0.07063 0.00295 0.06182
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29495 -0.10119 -0.03481 0.03869
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10809 -0.04157 0.01742
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28358 -0.11356 -0.00687 0.00530
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28300 -0.10990 -0.02577 -0.00009
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10568 -0.03826 -0.00986
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28358 -0.11356 -0.00689 0.00531
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28300 -0.10990 -0.02579 -0.00007
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28252 -0.10568 -0.03828 -0.00984
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28252 -0.10568 -0.03827 -0.00985
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28300 -0.10991 -0.02578 -0.00008
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7747E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0184E-03 el/bohr^3 at reduced coord. 0.8125 0.7500 0.7500
,Max el dens= 9.2791E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
, next max= 9.2791E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.1875
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94468851199227E+00
Hartree energy = 8.04681276294932E-01
XC energy =-4.34458037509428E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41949000836070E+00
Electric field =-2.39084694123512E-03
NL psp energy= 6.05466609189793E-01
>>>>>>>>> Etotal=-1.01392621574041E+01
Other information on the energy :
Total energy(eV)=-2.75903361111421E+02 ; Band energy (Ha)= -7.1631513259E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.63552785E-08 sigma(3 2)= -1.20575665E-06
sigma(2 2)= 6.63552785E-08 sigma(3 1)= -1.20575665E-06
sigma(3 3)= 6.63552785E-08 sigma(2 1)= -1.20575665E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.9522E-03 GPa]
- sigma(1 1)= 1.95223944E-03 sigma(3 2)= -3.54745808E-02
- sigma(2 2)= 1.95223944E-03 sigma(3 1)= -3.54745808E-02
- sigma(3 3)= 1.95223944E-03 sigma(2 1)= -3.54745808E-02
================================================================================
== DATASET 32 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS31_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 186 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 190 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 186 for ikpt= 33
P newkpt: treating 4 bands with npw= 187 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 187 for ikpt= 38
P newkpt: treating 4 bands with npw= 178 for ikpt= 39
P newkpt: treating 4 bands with npw= 186 for ikpt= 40
P newkpt: treating 4 bands with npw= 186 for ikpt= 41
P newkpt: treating 4 bands with npw= 184 for ikpt= 42
P newkpt: treating 4 bands with npw= 192 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 192 for ikpt= 46
P newkpt: treating 4 bands with npw= 191 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 191 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.35 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.141655582844 -1.014E+01 2.525E-06 9.668E-05 5.244E-04 5.244E-04
ETOT 2 -10.141655771891 -1.890E-07 2.524E-06 6.296E-07 9.714E-05 4.273E-04
ETOT 3 -10.141655773398 -1.507E-09 2.525E-06 5.428E-08 1.113E-07 4.274E-04
ETOT 4 -10.141655773467 -6.897E-11 2.524E-06 2.998E-09 1.095E-06 4.263E-04
ETOT 5 -10.141655773466 1.680E-12 2.524E-06 2.761E-09 1.469E-07 4.262E-04
ETOT 6 -10.141655773470 -4.524E-12 2.524E-06 3.076E-10 1.249E-07 4.263E-04
ETOT 7 -10.141655773471 -3.570E-13 2.524E-06 2.239E-11 8.771E-08 4.262E-04
ETOT 8 -10.141655773471 -1.776E-15 2.524E-06 1.780E-12 2.051E-08 4.262E-04
At SCF step 8, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.809254293E-04
Ionic phase -7.500000000E-01
Total phase -7.507809254E-01
Remapping in [-1,1] -7.507809254E-01
Polarization -1.531682347E-02 (a.u. of charge)/bohr^2
Polarization -8.763484179E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.809254290E-04
Ionic phase -7.500000000E-01
Total phase -7.507809254E-01
Remapping in [-1,1] -7.507809254E-01
Polarization -1.531682347E-02 (a.u. of charge)/bohr^2
Polarization -8.763484179E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -7.809254288E-04
Ionic phase -7.500000000E-01
Total phase -7.507809254E-01
Remapping in [-1,1] -7.507809254E-01
Polarization -1.531682347E-02 (a.u. of charge)/bohr^2
Polarization -8.763484179E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.275946995E-04 -0.275946995E-04 -0.275946995E-04
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.265295165E-01 -0.265295165E-01 -0.265295165E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.157882418E-02 -0.157882418E-02 -0.157882418E-02
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.151787998E+01 -0.151787998E+01 -0.151787998E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.18861075E-06 sigma(3 2)= -7.71393776E-06
sigma(2 2)= -5.18861075E-06 sigma(3 1)= -7.71393776E-06
sigma(3 3)= -5.18861075E-06 sigma(2 1)= -7.71393776E-06
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17292542E-07 sigma(3 2)= -2.40803446E-06
sigma(2 2)= 1.17292542E-07 sigma(3 1)= -2.40803446E-06
sigma(3 3)= 1.17292542E-07 sigma(2 1)= -2.40803446E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.9254E-07; max= 2.5240E-06
-0.0833 -0.1667 0.0000 1 1.38442E-06 kpt; spin; max resid(k); each band:
7.08E-09 4.97E-07 1.38E-06 6.97E-07
-0.0833 -0.0833 0.0833 1 2.52400E-06 kpt; spin; max resid(k); each band:
7.05E-09 4.01E-07 5.26E-07 2.52E-06
-0.0833 -0.3333 0.0000 1 1.31318E-06 kpt; spin; max resid(k); each band:
6.79E-09 4.18E-08 1.31E-06 7.20E-07
-0.1667 -0.2500 0.0000 1 1.11026E-06 kpt; spin; max resid(k); each band:
6.00E-09 1.67E-07 3.62E-07 1.11E-06
-0.0833 -0.2500 0.0833 1 1.39959E-06 kpt; spin; max resid(k); each band:
5.72E-09 1.08E-07 5.06E-07 1.40E-06
-0.1667 -0.1667 0.0833 1 1.23034E-06 kpt; spin; max resid(k); each band:
4.83E-09 2.53E-07 1.23E-06 3.16E-07
-0.0833 -0.1667 0.1667 1 1.14154E-06 kpt; spin; max resid(k); each band:
4.97E-09 1.59E-07 5.43E-07 1.14E-06
-0.0833 -0.0833 0.2500 1 1.53466E-06 kpt; spin; max resid(k); each band:
5.99E-09 9.20E-08 4.55E-07 1.53E-06
-0.0833 0.5000 0.0000 1 1.29152E-06 kpt; spin; max resid(k); each band:
6.90E-09 2.50E-08 8.05E-07 1.29E-06
-0.1667 -0.4167 0.0000 1 1.12446E-06 kpt; spin; max resid(k); each band:
6.31E-09 3.85E-08 3.83E-07 1.12E-06
-0.0833 -0.4167 0.0833 1 1.48097E-06 kpt; spin; max resid(k); each band:
5.76E-09 2.87E-08 4.57E-07 1.48E-06
-0.2500 -0.3333 0.0000 1 1.06970E-06 kpt; spin; max resid(k); each band:
6.37E-09 1.04E-07 1.07E-07 1.07E-06
-0.1667 -0.3333 0.0833 1 9.13364E-07 kpt; spin; max resid(k); each band:
5.28E-09 9.20E-08 3.34E-07 9.13E-07
-0.0833 -0.3333 0.1667 1 1.16098E-06 kpt; spin; max resid(k); each band:
5.21E-09 4.96E-08 2.32E-07 1.16E-06
-0.2500 -0.2500 0.0833 1 8.12950E-07 kpt; spin; max resid(k); each band:
4.74E-09 1.63E-07 8.13E-07 1.27E-07
-0.1667 -0.2500 0.1667 1 5.59030E-07 kpt; spin; max resid(k); each band:
3.95E-09 1.25E-07 3.49E-07 5.59E-07
-0.0833 -0.2500 0.2500 1 9.82758E-07 kpt; spin; max resid(k); each band:
5.33E-09 6.75E-08 1.55E-07 9.83E-07
-0.1667 -0.1667 0.2500 1 6.60466E-07 kpt; spin; max resid(k); each band:
4.07E-09 7.76E-08 6.60E-07 3.47E-07
-0.0833 -0.1667 0.3333 1 8.42668E-07 kpt; spin; max resid(k); each band:
5.43E-09 4.48E-08 5.47E-07 8.43E-07
-0.0833 -0.0833 0.4167 1 1.35774E-06 kpt; spin; max resid(k); each band:
6.78E-09 3.14E-08 1.36E-06 5.72E-07
-0.0833 0.3333 0.0000 1 1.31741E-06 kpt; spin; max resid(k); each band:
6.38E-09 4.76E-08 7.48E-07 1.32E-06
-0.1667 0.4167 0.0000 1 1.17016E-06 kpt; spin; max resid(k); each band:
5.98E-09 2.98E-08 3.45E-07 1.17E-06
-0.2500 0.5000 0.0000 1 1.10073E-06 kpt; spin; max resid(k); each band:
6.72E-09 4.74E-08 1.33E-07 1.10E-06
-0.1667 0.5000 0.0833 1 1.06703E-06 kpt; spin; max resid(k); each band:
4.94E-09 2.98E-08 2.88E-07 1.07E-06
-0.3333 -0.4167 0.0000 1 1.10788E-06 kpt; spin; max resid(k); each band:
7.57E-09 9.22E-08 5.08E-08 1.11E-06
-0.2500 -0.4167 0.0833 1 7.90403E-07 kpt; spin; max resid(k); each band:
5.68E-09 8.79E-08 1.84E-07 7.90E-07
-0.1667 -0.4167 0.1667 1 7.10206E-07 kpt; spin; max resid(k); each band:
4.22E-09 5.00E-08 2.01E-07 7.10E-07
-0.0833 -0.4167 0.2500 1 9.73123E-07 kpt; spin; max resid(k); each band:
5.15E-09 4.09E-08 1.26E-07 9.73E-07
-0.3333 -0.3333 0.0833 1 8.26848E-07 kpt; spin; max resid(k); each band:
5.59E-09 1.07E-07 8.27E-07 6.31E-08
-0.2500 -0.3333 0.1667 1 3.78219E-07 kpt; spin; max resid(k); each band:
4.01E-09 9.35E-08 3.78E-07 2.05E-07
-0.1667 -0.3333 0.2500 1 5.25244E-07 kpt; spin; max resid(k); each band:
4.48E-09 6.58E-08 1.29E-07 5.25E-07
-0.0833 -0.3333 0.3333 1 1.01748E-06 kpt; spin; max resid(k); each band:
5.69E-09 4.70E-08 6.65E-08 1.02E-06
-0.2500 -0.2500 0.2500 1 2.54840E-07 kpt; spin; max resid(k); each band:
3.38E-09 6.52E-08 2.55E-07 1.71E-07
-0.1667 -0.2500 0.3333 1 4.11179E-07 kpt; spin; max resid(k); each band:
4.40E-09 4.33E-08 2.67E-07 4.11E-07
-0.0833 -0.2500 0.4167 1 9.71060E-07 kpt; spin; max resid(k); each band:
5.91E-09 3.33E-08 1.70E-07 9.71E-07
-0.1667 -0.1667 0.4167 1 5.37911E-07 kpt; spin; max resid(k); each band:
4.64E-09 2.88E-08 5.38E-07 4.60E-07
-0.0833 -0.1667 0.5000 1 7.34193E-07 kpt; spin; max resid(k); each band:
5.96E-09 2.50E-08 6.94E-07 7.34E-07
-0.0833 -0.0833 -0.4167 1 1.24373E-06 kpt; spin; max resid(k); each band:
6.73E-09 2.51E-08 1.24E-06 5.97E-07
-0.0833 0.1667 0.0000 1 1.46831E-06 kpt; spin; max resid(k); each band:
6.31E-09 2.11E-07 9.75E-07 1.47E-06
-0.1667 0.2500 0.0000 1 1.23019E-06 kpt; spin; max resid(k); each band:
5.71E-09 7.55E-08 3.16E-07 1.23E-06
-0.2500 0.3333 0.0000 1 1.12121E-06 kpt; spin; max resid(k); each band:
6.29E-09 4.05E-08 1.26E-07 1.12E-06
-0.3333 0.4167 0.0000 1 1.12346E-06 kpt; spin; max resid(k); each band:
6.91E-09 6.22E-08 7.04E-08 1.12E-06
-0.4167 0.5000 0.0000 1 1.14161E-06 kpt; spin; max resid(k); each band:
8.41E-09 8.50E-08 3.52E-08 1.14E-06
-0.3333 0.5000 0.0833 1 9.31678E-07 kpt; spin; max resid(k); each band:
6.31E-09 7.76E-08 7.20E-08 9.32E-07
-0.2500 0.5000 0.1667 1 5.08720E-07 kpt; spin; max resid(k); each band:
4.22E-09 5.43E-08 1.23E-07 5.09E-07
-0.4167 -0.4167 0.0833 1 9.49384E-07 kpt; spin; max resid(k); each band:
6.39E-09 6.87E-08 9.49E-07 4.00E-08
-0.3333 -0.4167 0.1667 1 4.64601E-07 kpt; spin; max resid(k); each band:
4.51E-09 6.27E-08 4.65E-07 7.59E-08
-0.2500 -0.4167 0.2500 1 1.72488E-07 kpt; spin; max resid(k); each band:
4.52E-09 5.97E-08 1.72E-07 1.70E-07
-0.1667 -0.4167 0.3333 1 5.04925E-07 kpt; spin; max resid(k); each band:
4.79E-09 5.19E-08 9.03E-08 5.05E-07
-0.0833 -0.4167 0.4167 1 1.05038E-06 kpt; spin; max resid(k); each band:
6.76E-09 6.32E-08 4.91E-08 1.05E-06
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.5347E-03; max dE/dt= 4.5347E-03; dE/dt below (all hartree)
1 0.004534659403 0.004534659403 0.004534659403
2 -0.004534671599 -0.004534671599 -0.004534671599
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 -0.00042620968416 -0.00042620968416 -0.00042620968416
2 0.00042620968416 0.00042620968416 0.00042620968416
frms,max,avg= 4.2620968E-04 4.2620968E-04 5.731E-10 5.731E-10 5.731E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.02191658173611 -0.02191658173611 -0.02191658173611
2 0.02191658173611 0.02191658173611 0.02191658173611
frms,max,avg= 2.1916582E-02 2.1916582E-02 2.947E-08 2.947E-08 2.947E-08 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08158 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01763 0.06563 0.06950
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34708 0.01765 0.06566 0.06945
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32327 -0.07049 0.05062 0.05094
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33401 -0.02222 0.04390 0.04465
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32828 -0.04573 0.02617 0.05994
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33401 -0.02220 0.04385 0.04468
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32828 -0.04573 0.02615 0.05994
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32327 -0.07048 0.05066 0.05089
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12078 0.03564 0.04858
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30854 -0.09152 0.01578 0.03524
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30298 -0.10809 0.01135 0.04365
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31628 -0.06011 0.01979 0.02585
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07370 0.00396 0.03293
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30413 -0.08987 -0.01739 0.04104
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31628 -0.06010 0.01974 0.02588
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31188 -0.07369 0.00393 0.03295
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30413 -0.08987 -0.01740 0.04105
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30854 -0.09151 0.01572 0.03527
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30298 -0.10809 0.01131 0.04368
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30172 -0.12077 0.03559 0.04862
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09373 0.03413 0.05969
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29715 -0.11521 -0.00239 0.04238
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29384 -0.10389 -0.01891 0.02359
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29282 -0.11112 -0.01772 0.02615
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29725 -0.09279 0.00223 0.01231
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29485 -0.09614 -0.01448 0.01094
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10137 -0.03157 0.01137
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28696 -0.10550 -0.04291 0.01748
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29725 -0.09278 0.00220 0.01233
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29485 -0.09613 -0.01453 0.01097
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29094 -0.10137 -0.03160 0.01139
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28696 -0.10550 -0.04292 0.01750
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29384 -0.10388 -0.01896 0.02361
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29282 -0.11111 -0.01777 0.02619
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29282 -0.11112 -0.01775 0.02618
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29715 -0.11522 -0.00243 0.04241
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30297 -0.10810 0.01130 0.04370
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31414 -0.09374 0.03409 0.05973
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34058 -0.01369 0.04954 0.07681
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31771 -0.07062 0.00295 0.06182
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29495 -0.10118 -0.03481 0.03869
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10809 -0.04157 0.01741
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28358 -0.11357 -0.00687 0.00530
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28301 -0.10990 -0.02577 -0.00010
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10568 -0.03825 -0.00987
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28358 -0.11356 -0.00690 0.00532
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28300 -0.10990 -0.02581 -0.00007
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28252 -0.10568 -0.03829 -0.00984
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28252 -0.10568 -0.03827 -0.00985
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28300 -0.10991 -0.02577 -0.00008
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7744E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0143E-03 el/bohr^3 at reduced coord. 0.8125 0.7500 0.7500
,Max el dens= 9.2853E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
, next max= 9.2853E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.1875
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94468198461280E+00
Hartree energy = 8.04670489332278E-01
XC energy =-4.34457406604912E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41945178093603E+00
Electric field =-4.79276819057426E-03
NL psp energy= 6.05447692244935E-01
>>>>>>>>> Etotal=-1.01416557734706E+01
Other information on the energy :
Total energy(eV)=-2.75968494718552E+02 ; Band energy (Ha)= -7.1631782698E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17292542E-07 sigma(3 2)= -2.40803446E-06
sigma(2 2)= 1.17292542E-07 sigma(3 1)= -2.40803446E-06
sigma(3 3)= 1.17292542E-07 sigma(2 1)= -2.40803446E-06
-Cartesian components of stress tensor (GPa) [Pressure= -3.4509E-03 GPa]
- sigma(1 1)= 3.45086528E-03 sigma(3 2)= -7.08468106E-02
- sigma(2 2)= 3.45086528E-03 sigma(3 1)= -7.08468106E-02
- sigma(3 3)= 3.45086528E-03 sigma(2 1)= -7.08468106E-02
================================================================================
== DATASET 33 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS32_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 186 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 190 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 186 for ikpt= 33
P newkpt: treating 4 bands with npw= 187 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 187 for ikpt= 38
P newkpt: treating 4 bands with npw= 178 for ikpt= 39
P newkpt: treating 4 bands with npw= 186 for ikpt= 40
P newkpt: treating 4 bands with npw= 186 for ikpt= 41
P newkpt: treating 4 bands with npw= 184 for ikpt= 42
P newkpt: treating 4 bands with npw= 192 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 192 for ikpt= 46
P newkpt: treating 4 bands with npw= 191 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 191 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.52 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.144054732662 -1.014E+01 5.680E-06 9.671E-05 7.381E-04 7.381E-04
ETOT 2 -10.144054922064 -1.894E-07 5.678E-06 6.326E-07 9.715E-05 6.410E-04
ETOT 3 -10.144054923581 -1.517E-09 5.678E-06 5.434E-08 8.512E-08 6.410E-04
ETOT 4 -10.144054923650 -6.889E-11 5.678E-06 3.016E-09 1.086E-06 6.400E-04
ETOT 5 -10.144054923648 1.663E-12 5.677E-06 2.761E-09 1.473E-07 6.398E-04
ETOT 6 -10.144054923653 -4.512E-12 5.678E-06 3.072E-10 1.239E-07 6.399E-04
ETOT 7 -10.144054923653 -3.553E-13 5.677E-06 2.285E-11 8.760E-08 6.398E-04
ETOT 8 -10.144054923653 -1.776E-14 5.677E-06 1.822E-12 2.072E-08 6.399E-04
At SCF step 8, etot is converged :
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -2.513881295E-03
Ionic phase -7.500000000E-01
Total phase -7.525138813E-01
Remapping in [-1,1] -7.525138813E-01
Polarization -1.535217783E-02 (a.u. of charge)/bohr^2
Polarization -8.783712092E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -2.513881283E-03
Ionic phase -7.500000000E-01
Total phase -7.525138813E-01
Remapping in [-1,1] -7.525138813E-01
Polarization -1.535217783E-02 (a.u. of charge)/bohr^2
Polarization -8.783712092E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -2.513881272E-03
Ionic phase -7.500000000E-01
Total phase -7.525138813E-01
Remapping in [-1,1] -7.525138813E-01
Polarization -1.535217783E-02 (a.u. of charge)/bohr^2
Polarization -8.783712092E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.888302466E-04 -0.888302468E-04 -0.888302470E-04
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.265907520E-01 -0.265907520E-01 -0.265907520E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.508240147E-02 -0.508240148E-02 -0.508240149E-02
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.152138356E+01 -0.152138356E+01 -0.152138356E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.82559956E-06 sigma(3 2)= -1.15840014E-05
sigma(2 2)= -7.82559956E-06 sigma(3 1)= -1.15840014E-05
sigma(3 3)= -7.82559956E-06 sigma(2 1)= -1.15840014E-05
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51626041E-07 sigma(3 2)= -3.60677575E-06
sigma(2 2)= 1.51626041E-07 sigma(3 1)= -3.60677575E-06
sigma(3 3)= 1.51626041E-07 sigma(2 1)= -3.60677575E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.5792E-07; max= 5.6775E-06
-0.0833 -0.1667 0.0000 1 3.11380E-06 kpt; spin; max resid(k); each band:
1.58E-08 1.12E-06 3.11E-06 1.57E-06
-0.0833 -0.0833 0.0833 1 5.67748E-06 kpt; spin; max resid(k); each band:
1.58E-08 9.01E-07 1.18E-06 5.68E-06
-0.0833 -0.3333 0.0000 1 2.98967E-06 kpt; spin; max resid(k); each band:
1.51E-08 9.44E-08 2.99E-06 1.58E-06
-0.1667 -0.2500 0.0000 1 2.49000E-06 kpt; spin; max resid(k); each band:
1.34E-08 3.78E-07 8.19E-07 2.49E-06
-0.0833 -0.2500 0.0833 1 3.14629E-06 kpt; spin; max resid(k); each band:
1.27E-08 2.44E-07 1.14E-06 3.15E-06
-0.1667 -0.1667 0.0833 1 2.76537E-06 kpt; spin; max resid(k); each band:
1.08E-08 5.70E-07 2.77E-06 7.10E-07
-0.0833 -0.1667 0.1667 1 2.56648E-06 kpt; spin; max resid(k); each band:
1.11E-08 3.57E-07 1.22E-06 2.57E-06
-0.0833 -0.0833 0.2500 1 3.45119E-06 kpt; spin; max resid(k); each band:
1.33E-08 2.07E-07 1.02E-06 3.45E-06
-0.0833 0.5000 0.0000 1 2.90326E-06 kpt; spin; max resid(k); each band:
1.53E-08 5.64E-08 1.81E-06 2.90E-06
-0.1667 -0.4167 0.0000 1 2.52801E-06 kpt; spin; max resid(k); each band:
1.41E-08 8.68E-08 8.62E-07 2.53E-06
-0.0833 -0.4167 0.0833 1 3.32947E-06 kpt; spin; max resid(k); each band:
1.28E-08 6.49E-08 1.03E-06 3.33E-06
-0.2500 -0.3333 0.0000 1 2.40489E-06 kpt; spin; max resid(k); each band:
1.42E-08 2.35E-07 2.41E-07 2.40E-06
-0.1667 -0.3333 0.0833 1 2.05260E-06 kpt; spin; max resid(k); each band:
1.18E-08 2.07E-07 7.52E-07 2.05E-06
-0.0833 -0.3333 0.1667 1 2.61030E-06 kpt; spin; max resid(k); each band:
1.16E-08 1.12E-07 5.23E-07 2.61E-06
-0.2500 -0.2500 0.0833 1 1.82655E-06 kpt; spin; max resid(k); each band:
1.05E-08 3.67E-07 1.83E-06 2.86E-07
-0.1667 -0.2500 0.1667 1 1.25653E-06 kpt; spin; max resid(k); each band:
8.77E-09 2.81E-07 7.84E-07 1.26E-06
-0.0833 -0.2500 0.2500 1 2.20960E-06 kpt; spin; max resid(k); each band:
1.19E-08 1.52E-07 3.48E-07 2.21E-06
-0.1667 -0.1667 0.2500 1 1.48506E-06 kpt; spin; max resid(k); each band:
9.03E-09 1.75E-07 1.49E-06 7.82E-07
-0.0833 -0.1667 0.3333 1 1.89460E-06 kpt; spin; max resid(k); each band:
1.21E-08 1.01E-07 1.23E-06 1.89E-06
-0.0833 -0.0833 0.4167 1 3.05333E-06 kpt; spin; max resid(k); each band:
1.50E-08 7.10E-08 3.05E-06 1.29E-06
-0.0833 0.3333 0.0000 1 2.96208E-06 kpt; spin; max resid(k); each band:
1.42E-08 1.07E-07 1.68E-06 2.96E-06
-0.1667 0.4167 0.0000 1 2.63128E-06 kpt; spin; max resid(k); each band:
1.33E-08 6.71E-08 7.77E-07 2.63E-06
-0.2500 0.5000 0.0000 1 2.47538E-06 kpt; spin; max resid(k); each band:
1.50E-08 1.07E-07 3.00E-07 2.48E-06
-0.1667 0.5000 0.0833 1 2.39880E-06 kpt; spin; max resid(k); each band:
1.10E-08 6.73E-08 6.48E-07 2.40E-06
-0.3333 -0.4167 0.0000 1 2.49178E-06 kpt; spin; max resid(k); each band:
1.69E-08 2.08E-07 1.14E-07 2.49E-06
-0.2500 -0.4167 0.0833 1 1.77618E-06 kpt; spin; max resid(k); each band:
1.26E-08 1.98E-07 4.15E-07 1.78E-06
-0.1667 -0.4167 0.1667 1 1.59673E-06 kpt; spin; max resid(k); each band:
9.35E-09 1.13E-07 4.53E-07 1.60E-06
-0.0833 -0.4167 0.2500 1 2.18817E-06 kpt; spin; max resid(k); each band:
1.14E-08 9.23E-08 2.83E-07 2.19E-06
-0.3333 -0.3333 0.0833 1 1.85852E-06 kpt; spin; max resid(k); each band:
1.24E-08 2.42E-07 1.86E-06 1.42E-07
-0.2500 -0.3333 0.1667 1 8.50502E-07 kpt; spin; max resid(k); each band:
8.87E-09 2.11E-07 8.51E-07 4.60E-07
-0.1667 -0.3333 0.2500 1 1.18102E-06 kpt; spin; max resid(k); each band:
9.96E-09 1.48E-07 2.90E-07 1.18E-06
-0.0833 -0.3333 0.3333 1 2.28825E-06 kpt; spin; max resid(k); each band:
1.26E-08 1.06E-07 1.50E-07 2.29E-06
-0.2500 -0.2500 0.2500 1 5.72935E-07 kpt; spin; max resid(k); each band:
7.49E-09 1.47E-07 5.73E-07 3.85E-07
-0.1667 -0.2500 0.3333 1 9.24830E-07 kpt; spin; max resid(k); each band:
9.79E-09 9.75E-08 6.01E-07 9.25E-07
-0.0833 -0.2500 0.4167 1 2.18391E-06 kpt; spin; max resid(k); each band:
1.32E-08 7.53E-08 3.84E-07 2.18E-06
-0.1667 -0.1667 0.4167 1 1.20965E-06 kpt; spin; max resid(k); each band:
1.03E-08 6.49E-08 1.21E-06 1.04E-06
-0.0833 -0.1667 0.5000 1 1.65147E-06 kpt; spin; max resid(k); each band:
1.33E-08 5.64E-08 1.56E-06 1.65E-06
-0.0833 -0.0833 -0.4167 1 2.79626E-06 kpt; spin; max resid(k); each band:
1.50E-08 5.68E-08 2.80E-06 1.34E-06
-0.0833 0.1667 0.0000 1 3.30178E-06 kpt; spin; max resid(k); each band:
1.41E-08 4.76E-07 2.19E-06 3.30E-06
-0.1667 0.2500 0.0000 1 2.76606E-06 kpt; spin; max resid(k); each band:
1.27E-08 1.70E-07 7.10E-07 2.77E-06
-0.2500 0.3333 0.0000 1 2.52141E-06 kpt; spin; max resid(k); each band:
1.40E-08 9.14E-08 2.83E-07 2.52E-06
-0.3333 0.4167 0.0000 1 2.52686E-06 kpt; spin; max resid(k); each band:
1.54E-08 1.40E-07 1.58E-07 2.53E-06
-0.4167 0.5000 0.0000 1 2.56836E-06 kpt; spin; max resid(k); each band:
1.87E-08 1.92E-07 7.92E-08 2.57E-06
-0.3333 0.5000 0.0833 1 2.09479E-06 kpt; spin; max resid(k); each band:
1.40E-08 1.75E-07 1.62E-07 2.09E-06
-0.2500 0.5000 0.1667 1 1.14371E-06 kpt; spin; max resid(k); each band:
9.35E-09 1.23E-07 2.76E-07 1.14E-06
-0.4167 -0.4167 0.0833 1 2.13528E-06 kpt; spin; max resid(k); each band:
1.41E-08 1.55E-07 2.14E-06 8.99E-08
-0.3333 -0.4167 0.1667 1 1.04486E-06 kpt; spin; max resid(k); each band:
9.99E-09 1.41E-07 1.04E-06 1.70E-07
-0.2500 -0.4167 0.2500 1 3.87866E-07 kpt; spin; max resid(k); each band:
1.00E-08 1.35E-07 3.88E-07 3.83E-07
-0.1667 -0.4167 0.3333 1 1.13521E-06 kpt; spin; max resid(k); each band:
1.06E-08 1.17E-07 2.03E-07 1.14E-06
-0.0833 -0.4167 0.4167 1 2.36246E-06 kpt; spin; max resid(k); each band:
1.50E-08 1.43E-07 1.10E-07 2.36E-06
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 6.8079E-03; max dE/dt= 6.8079E-03; dE/dt below (all hartree)
1 0.006807866525 0.006807866525 0.006807866525
2 -0.006807874857 -0.006807874857 -0.006807874857
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 -0.00063986647229 -0.00063986647229 -0.00063986647229
2 0.00063986647229 0.00063986647229 0.00063986647229
frms,max,avg= 6.3986647E-04 6.3986647E-04 3.915E-10 3.915E-10 3.915E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03290325480894 -0.03290325480894 -0.03290325480894
2 0.03290325480894 0.03290325480894 0.03290325480894
frms,max,avg= 3.2903255E-02 3.2903255E-02 2.013E-08 2.013E-08 2.013E-08 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08159 Average Vxc (hartree)= -0.34401
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34709 0.01763 0.06563 0.06950
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34709 0.01766 0.06567 0.06945
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32327 -0.07048 0.05062 0.05095
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33401 -0.02222 0.04391 0.04465
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32828 -0.04573 0.02617 0.05993
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33401 -0.02219 0.04383 0.04469
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32828 -0.04572 0.02615 0.05994
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32327 -0.07047 0.05067 0.05088
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30173 -0.12077 0.03564 0.04858
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30854 -0.09152 0.01579 0.03524
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30298 -0.10809 0.01136 0.04364
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31628 -0.06011 0.01979 0.02585
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31189 -0.07370 0.00397 0.03292
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30413 -0.08986 -0.01739 0.04104
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31628 -0.06009 0.01972 0.02588
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31189 -0.07368 0.00392 0.03295
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30413 -0.08986 -0.01741 0.04105
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30855 -0.09150 0.01570 0.03528
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30298 -0.10808 0.01131 0.04368
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30173 -0.12077 0.03558 0.04863
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31415 -0.09373 0.03413 0.05969
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29716 -0.11521 -0.00239 0.04238
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29384 -0.10389 -0.01890 0.02358
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29283 -0.11111 -0.01771 0.02613
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29725 -0.09279 0.00224 0.01231
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29485 -0.09614 -0.01447 0.01093
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29095 -0.10136 -0.03156 0.01136
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28696 -0.10550 -0.04290 0.01748
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29725 -0.09278 0.00219 0.01234
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29485 -0.09612 -0.01454 0.01097
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29095 -0.10136 -0.03160 0.01139
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28696 -0.10550 -0.04292 0.01750
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29384 -0.10387 -0.01898 0.02362
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29282 -0.11111 -0.01779 0.02620
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29282 -0.11112 -0.01776 0.02619
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29715 -0.11521 -0.00245 0.04242
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30298 -0.10809 0.01129 0.04371
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31415 -0.09374 0.03409 0.05974
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34058 -0.01368 0.04955 0.07681
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31771 -0.07061 0.00295 0.06181
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29496 -0.10117 -0.03481 0.03869
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28417 -0.10808 -0.04156 0.01741
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28359 -0.11357 -0.00686 0.00530
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28301 -0.10990 -0.02576 -0.00010
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28253 -0.10567 -0.03824 -0.00989
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28359 -0.11356 -0.00690 0.00532
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28301 -0.10990 -0.02582 -0.00006
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28252 -0.10568 -0.03830 -0.00983
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28252 -0.10568 -0.03827 -0.00985
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28301 -0.10991 -0.02577 -0.00008
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7743E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0104E-03 el/bohr^3 at reduced coord. 0.8125 0.7500 0.7500
,Max el dens= 9.2914E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
, next max= 9.2914E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.1875
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94467018164573E+00
Hartree energy = 8.04651473807767E-01
XC energy =-4.34456503528497E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41940397292337E+00
Electric field =-7.20574631898001E-03
NL psp energy= 6.05435499905712E-01
>>>>>>>>> Etotal=-1.01440549236530E+01
Other information on the energy :
Total energy(eV)=-2.76033778916639E+02 ; Band energy (Ha)= -7.1632240722E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51626041E-07 sigma(3 2)= -3.60677575E-06
sigma(2 2)= 1.51626041E-07 sigma(3 1)= -3.60677575E-06
sigma(3 3)= 1.51626041E-07 sigma(2 1)= -3.60677575E-06
-Cartesian components of stress tensor (GPa) [Pressure= -4.4610E-03 GPa]
- sigma(1 1)= 4.46099156E-03 sigma(3 2)= -1.06114992E-01
- sigma(2 2)= 4.46099156E-03 sigma(3 1)= -1.06114992E-01
- sigma(3 3)= 4.46099156E-03 sigma(2 1)= -1.06114992E-01
================================================================================
== DATASET 34 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 33.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS33_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 186 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 190 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 186 for ikpt= 33
P newkpt: treating 4 bands with npw= 187 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 187 for ikpt= 38
P newkpt: treating 4 bands with npw= 178 for ikpt= 39
P newkpt: treating 4 bands with npw= 186 for ikpt= 40
P newkpt: treating 4 bands with npw= 186 for ikpt= 41
P newkpt: treating 4 bands with npw= 184 for ikpt= 42
P newkpt: treating 4 bands with npw= 192 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 192 for ikpt= 46
P newkpt: treating 4 bands with npw= 191 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 191 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.69 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.146459411388 -1.015E+01 1.010E-05 9.675E-05 9.521E-04 9.521E-04
ETOT 2 -10.146459601297 -1.899E-07 1.009E-05 6.364E-07 9.714E-05 8.550E-04
ETOT 3 -10.146459602828 -1.531E-09 1.009E-05 5.438E-08 4.776E-08 8.551E-04
ETOT 4 -10.146459602897 -6.884E-11 1.009E-05 3.035E-09 1.076E-06 8.540E-04
ETOT 5 -10.146459602895 1.634E-12 1.009E-05 2.772E-09 1.469E-07 8.538E-04
ETOT 6 -10.146459602900 -4.507E-12 1.009E-05 3.081E-10 1.220E-07 8.540E-04
ETOT 7 -10.146459602900 -3.570E-13 1.009E-05 2.368E-11 8.760E-08 8.539E-04
ETOT 8 -10.146459602900 -2.842E-14 1.009E-05 1.899E-12 2.095E-08 8.539E-04
At SCF step 8, etot is converged :
for the second time, diff in etot= 2.842E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -4.245485641E-03
Ionic phase -7.500000000E-01
Total phase -7.542454856E-01
Remapping in [-1,1] -7.542454856E-01
Polarization -1.538750462E-02 (a.u. of charge)/bohr^2
Polarization -8.803924229E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -4.245485640E-03
Ionic phase -7.500000000E-01
Total phase -7.542454856E-01
Remapping in [-1,1] -7.542454856E-01
Polarization -1.538750462E-02 (a.u. of charge)/bohr^2
Polarization -8.803924229E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -4.245485640E-03
Ionic phase -7.500000000E-01
Total phase -7.542454856E-01
Remapping in [-1,1] -7.542454856E-01
Polarization -1.538750462E-02 (a.u. of charge)/bohr^2
Polarization -8.803924229E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.150018038E-03 -0.150018038E-03 -0.150018038E-03
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.266519398E-01 -0.266519398E-01 -0.266519398E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.858324640E-02 -0.858324641E-02 -0.858324641E-02
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.152488441E+01 -0.152488441E+01 -0.152488441E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.04913173E-05 sigma(3 2)= -1.54628185E-05
sigma(2 2)= -1.04913173E-05 sigma(3 1)= -1.54628185E-05
sigma(3 3)= -1.04913173E-05 sigma(2 1)= -1.54628185E-05
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.69458666E-07 sigma(3 2)= -4.80204258E-06
sigma(2 2)= 1.69458666E-07 sigma(3 1)= -4.80204258E-06
sigma(3 3)= 1.69458666E-07 sigma(2 1)= -4.80204258E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.1692E-06; max= 1.0094E-05
-0.0833 -0.1667 0.0000 1 5.53320E-06 kpt; spin; max resid(k); each band:
2.80E-08 1.99E-06 5.53E-06 2.78E-06
-0.0833 -0.0833 0.0833 1 1.00939E-05 kpt; spin; max resid(k); each band:
2.78E-08 1.60E-06 2.10E-06 1.01E-05
-0.0833 -0.3333 0.0000 1 5.35702E-06 kpt; spin; max resid(k); each band:
2.65E-08 1.68E-07 5.36E-06 2.77E-06
-0.1667 -0.2500 0.0000 1 4.41239E-06 kpt; spin; max resid(k); each band:
2.36E-08 6.74E-07 1.47E-06 4.41E-06
-0.0833 -0.2500 0.0833 1 5.58929E-06 kpt; spin; max resid(k); each band:
2.24E-08 4.34E-07 2.02E-06 5.59E-06
-0.1667 -0.1667 0.0833 1 4.91153E-06 kpt; spin; max resid(k); each band:
1.90E-08 1.01E-06 4.91E-06 1.26E-06
-0.0833 -0.1667 0.1667 1 4.55998E-06 kpt; spin; max resid(k); each band:
1.95E-08 6.36E-07 2.17E-06 4.56E-06
-0.0833 -0.0833 0.2500 1 6.13345E-06 kpt; spin; max resid(k); each band:
2.34E-08 3.70E-07 1.82E-06 6.13E-06
-0.0833 0.5000 0.0000 1 5.15754E-06 kpt; spin; max resid(k); each band:
2.68E-08 1.01E-07 3.22E-06 5.16E-06
-0.1667 -0.4167 0.0000 1 4.49087E-06 kpt; spin; max resid(k); each band:
2.47E-08 1.55E-07 1.53E-06 4.49E-06
-0.0833 -0.4167 0.0833 1 5.91491E-06 kpt; spin; max resid(k); each band:
2.25E-08 1.16E-07 1.83E-06 5.91E-06
-0.2500 -0.3333 0.0000 1 4.27207E-06 kpt; spin; max resid(k); each band:
2.50E-08 4.19E-07 4.28E-07 4.27E-06
-0.1667 -0.3333 0.0833 1 3.64501E-06 kpt; spin; max resid(k); each band:
2.07E-08 3.69E-07 1.34E-06 3.65E-06
-0.0833 -0.3333 0.1667 1 4.63762E-06 kpt; spin; max resid(k); each band:
2.04E-08 1.99E-07 9.29E-07 4.64E-06
-0.2500 -0.2500 0.0833 1 3.24258E-06 kpt; spin; max resid(k); each band:
1.85E-08 6.54E-07 3.24E-06 5.09E-07
-0.1667 -0.2500 0.1667 1 2.23177E-06 kpt; spin; max resid(k); each band:
1.54E-08 5.00E-07 1.39E-06 2.23E-06
-0.0833 -0.2500 0.2500 1 3.92566E-06 kpt; spin; max resid(k); each band:
2.09E-08 2.71E-07 6.18E-07 3.93E-06
-0.1667 -0.1667 0.2500 1 2.63846E-06 kpt; spin; max resid(k); each band:
1.59E-08 3.12E-07 2.64E-06 1.39E-06
-0.0833 -0.1667 0.3333 1 3.36597E-06 kpt; spin; max resid(k); each band:
2.12E-08 1.80E-07 2.19E-06 3.37E-06
-0.0833 -0.0833 0.4167 1 5.42605E-06 kpt; spin; max resid(k); each band:
2.64E-08 1.27E-07 5.43E-06 2.29E-06
-0.0833 0.3333 0.0000 1 5.26298E-06 kpt; spin; max resid(k); each band:
2.48E-08 1.91E-07 2.99E-06 5.26E-06
-0.1667 0.4167 0.0000 1 4.67532E-06 kpt; spin; max resid(k); each band:
2.33E-08 1.20E-07 1.38E-06 4.68E-06
-0.2500 0.5000 0.0000 1 4.39868E-06 kpt; spin; max resid(k); each band:
2.63E-08 1.91E-07 5.34E-07 4.40E-06
-0.1667 0.5000 0.0833 1 4.26138E-06 kpt; spin; max resid(k); each band:
1.92E-08 1.20E-07 1.15E-06 4.26E-06
-0.3333 -0.4167 0.0000 1 4.42846E-06 kpt; spin; max resid(k); each band:
2.96E-08 3.70E-07 2.03E-07 4.43E-06
-0.2500 -0.4167 0.0833 1 3.15383E-06 kpt; spin; max resid(k); each band:
2.21E-08 3.53E-07 7.38E-07 3.15E-06
-0.1667 -0.4167 0.1667 1 2.83665E-06 kpt; spin; max resid(k); each band:
1.64E-08 2.01E-07 8.05E-07 2.84E-06
-0.0833 -0.4167 0.2500 1 3.88799E-06 kpt; spin; max resid(k); each band:
2.00E-08 1.65E-07 5.03E-07 3.89E-06
-0.3333 -0.3333 0.0833 1 3.30077E-06 kpt; spin; max resid(k); each band:
2.16E-08 4.31E-07 3.30E-06 2.52E-07
-0.2500 -0.3333 0.1667 1 1.51112E-06 kpt; spin; max resid(k); each band:
1.55E-08 3.76E-07 1.51E-06 8.16E-07
-0.1667 -0.3333 0.2500 1 2.09832E-06 kpt; spin; max resid(k); each band:
1.75E-08 2.65E-07 5.15E-07 2.10E-06
-0.0833 -0.3333 0.3333 1 4.06643E-06 kpt; spin; max resid(k); each band:
2.22E-08 1.90E-07 2.66E-07 4.07E-06
-0.2500 -0.2500 0.2500 1 1.01772E-06 kpt; spin; max resid(k); each band:
1.31E-08 2.62E-07 1.02E-06 6.84E-07
-0.1667 -0.2500 0.3333 1 1.64364E-06 kpt; spin; max resid(k); each band:
1.72E-08 1.74E-07 1.07E-06 1.64E-06
-0.0833 -0.2500 0.4167 1 3.88114E-06 kpt; spin; max resid(k); each band:
2.32E-08 1.34E-07 6.82E-07 3.88E-06
-0.1667 -0.1667 0.4167 1 2.14930E-06 kpt; spin; max resid(k); each band:
1.81E-08 1.16E-07 2.15E-06 1.84E-06
-0.0833 -0.1667 0.5000 1 2.93544E-06 kpt; spin; max resid(k); each band:
2.33E-08 1.01E-07 2.77E-06 2.94E-06
-0.0833 -0.0833 -0.4167 1 4.96767E-06 kpt; spin; max resid(k); each band:
2.63E-08 1.01E-07 4.97E-06 2.39E-06
-0.0833 0.1667 0.0000 1 5.86787E-06 kpt; spin; max resid(k); each band:
2.47E-08 8.47E-07 3.90E-06 5.87E-06
-0.1667 0.2500 0.0000 1 4.91445E-06 kpt; spin; max resid(k); each band:
2.24E-08 3.03E-07 1.26E-06 4.91E-06
-0.2500 0.3333 0.0000 1 4.48043E-06 kpt; spin; max resid(k); each band:
2.46E-08 1.63E-07 5.04E-07 4.48E-06
-0.3333 0.4167 0.0000 1 4.49090E-06 kpt; spin; max resid(k); each band:
2.70E-08 2.51E-07 2.81E-07 4.49E-06
-0.4167 0.5000 0.0000 1 4.56593E-06 kpt; spin; max resid(k); each band:
3.29E-08 3.41E-07 1.41E-07 4.57E-06
-0.3333 0.5000 0.0833 1 3.72174E-06 kpt; spin; max resid(k); each band:
2.46E-08 3.12E-07 2.88E-07 3.72E-06
-0.2500 0.5000 0.1667 1 2.03171E-06 kpt; spin; max resid(k); each band:
1.64E-08 2.19E-07 4.91E-07 2.03E-06
-0.4167 -0.4167 0.0833 1 3.79489E-06 kpt; spin; max resid(k); each band:
2.47E-08 2.77E-07 3.79E-06 1.60E-07
-0.3333 -0.4167 0.1667 1 1.85666E-06 kpt; spin; max resid(k); each band:
1.75E-08 2.52E-07 1.86E-06 3.03E-07
-0.2500 -0.4167 0.2500 1 6.89089E-07 kpt; spin; max resid(k); each band:
1.77E-08 2.40E-07 6.89E-07 6.80E-07
-0.1667 -0.4167 0.3333 1 2.01667E-06 kpt; spin; max resid(k); each band:
1.87E-08 2.09E-07 3.61E-07 2.02E-06
-0.0833 -0.4167 0.4167 1 4.19885E-06 kpt; spin; max resid(k); each band:
2.64E-08 2.54E-07 1.96E-07 4.20E-06
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 9.0850E-03; max dE/dt= 9.0850E-03; dE/dt below (all hartree)
1 0.009084966504 0.009084966504 0.009084966504
2 -0.009084970190 -0.009084970190 -0.009084970190
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 -0.00085388911024 -0.00085388911024 -0.00085388911024
2 0.00085388911024 0.00085388911024 0.00085388911024
frms,max,avg= 8.5388911E-04 8.5388911E-04 1.733E-10 1.733E-10 1.733E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.04390874063528 -0.04390874063528 -0.04390874063528
2 0.04390874063528 0.04390874063528 0.04390874063528
frms,max,avg= 4.3908741E-02 4.3908741E-02 8.910E-09 8.910E-09 8.910E-09 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08160 Average Vxc (hartree)= -0.34401
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34709 0.01763 0.06563 0.06951
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34709 0.01767 0.06568 0.06946
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32328 -0.07048 0.05062 0.05096
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33401 -0.02222 0.04391 0.04465
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32829 -0.04572 0.02618 0.05993
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33402 -0.02218 0.04382 0.04470
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32829 -0.04571 0.02615 0.05993
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32328 -0.07046 0.05068 0.05087
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30174 -0.12076 0.03565 0.04858
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30855 -0.09152 0.01579 0.03524
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30299 -0.10808 0.01138 0.04364
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31629 -0.06011 0.01980 0.02585
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31189 -0.07369 0.00398 0.03291
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30414 -0.08986 -0.01738 0.04103
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31629 -0.06008 0.01971 0.02589
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31189 -0.07367 0.00391 0.03295
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30414 -0.08985 -0.01741 0.04105
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30855 -0.09149 0.01568 0.03529
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30299 -0.10807 0.01130 0.04369
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30174 -0.12076 0.03558 0.04864
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31415 -0.09372 0.03414 0.05969
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29716 -0.11520 -0.00238 0.04238
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29385 -0.10389 -0.01890 0.02359
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29283 -0.11111 -0.01770 0.02612
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29726 -0.09280 0.00225 0.01231
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29486 -0.09613 -0.01446 0.01092
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29096 -0.10136 -0.03155 0.01135
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28697 -0.10549 -0.04289 0.01747
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29726 -0.09277 0.00218 0.01234
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29486 -0.09611 -0.01456 0.01098
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29096 -0.10135 -0.03161 0.01139
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28697 -0.10549 -0.04292 0.01750
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29385 -0.10386 -0.01901 0.02363
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29283 -0.11110 -0.01781 0.02621
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29283 -0.11111 -0.01776 0.02619
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29716 -0.11521 -0.00246 0.04243
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30298 -0.10809 0.01128 0.04372
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31415 -0.09373 0.03408 0.05976
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34059 -0.01368 0.04956 0.07682
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31772 -0.07060 0.00295 0.06181
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29497 -0.10116 -0.03481 0.03869
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28417 -0.10808 -0.04156 0.01742
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28359 -0.11357 -0.00686 0.00530
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28302 -0.10990 -0.02575 -0.00011
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28253 -0.10567 -0.03824 -0.00990
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28359 -0.11356 -0.00690 0.00533
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28301 -0.10990 -0.02583 -0.00005
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28253 -0.10568 -0.03831 -0.00983
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28253 -0.10569 -0.03828 -0.00985
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28301 -0.10991 -0.02576 -0.00008
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7744E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0067E-03 el/bohr^3 at reduced coord. 0.8125 0.7500 0.7500
,Max el dens= 9.2973E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
, next max= 9.2973E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.1875
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94465308627102E+00
Hartree energy = 8.04624228012530E-01
XC energy =-4.34455327758220E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41934653999152E+00
Electric field =-9.62976988099304E-03
NL psp energy= 6.05429994755797E-01
>>>>>>>>> Etotal=-1.01464596029002E+01
Other information on the energy :
Total energy(eV)=-2.76099213568235E+02 ; Band energy (Ha)= -7.1632887464E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.69458666E-07 sigma(3 2)= -4.80204258E-06
sigma(2 2)= 1.69458666E-07 sigma(3 1)= -4.80204258E-06
sigma(3 3)= 1.69458666E-07 sigma(2 1)= -4.80204258E-06
-Cartesian components of stress tensor (GPa) [Pressure= -4.9856E-03 GPa]
- sigma(1 1)= 4.98564544E-03 sigma(3 2)= -1.41280952E-01
- sigma(2 2)= 4.98564544E-03 sigma(3 1)= -1.41280952E-01
- sigma(3 3)= 4.98564544E-03 sigma(2 1)= -1.41280952E-01
================================================================================
== DATASET 35 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 34.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_clampedion_DS34_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 186 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 190 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 186 for ikpt= 33
P newkpt: treating 4 bands with npw= 187 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 187 for ikpt= 38
P newkpt: treating 4 bands with npw= 178 for ikpt= 39
P newkpt: treating 4 bands with npw= 186 for ikpt= 40
P newkpt: treating 4 bands with npw= 186 for ikpt= 41
P newkpt: treating 4 bands with npw= 184 for ikpt= 42
P newkpt: treating 4 bands with npw= 192 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 192 for ikpt= 46
P newkpt: treating 4 bands with npw= 191 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 191 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.87 eV.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.148869615445 -1.015E+01 1.578E-05 9.681E-05 1.167E-03 1.167E-03
ETOT 2 -10.148869806017 -1.906E-07 1.578E-05 6.408E-07 9.710E-05 1.069E-03
ETOT 3 -10.148869807566 -1.549E-09 1.578E-05 5.438E-08 2.689E-09 1.069E-03
ETOT 4 -10.148869807634 -6.872E-11 1.578E-05 3.057E-09 1.063E-06 1.068E-03
ETOT 5 -10.148869807633 1.693E-12 1.578E-05 2.787E-09 1.462E-07 1.068E-03
ETOT 6 -10.148869807637 -4.603E-12 1.578E-05 3.098E-10 1.194E-07 1.068E-03
ETOT 7 -10.148869807638 -2.895E-13 1.578E-05 2.475E-11 8.763E-08 1.068E-03
ETOT 8 -10.148869807638 -6.928E-14 1.578E-05 1.987E-12 2.135E-08 1.068E-03
At SCF step 8, etot is converged :
for the second time, diff in etot= 6.928E-14 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -5.976201494E-03
Ionic phase -7.500000000E-01
Total phase -7.559762015E-01
Remapping in [-1,1] -7.559762015E-01
Polarization -1.542281328E-02 (a.u. of charge)/bohr^2
Polarization -8.824125996E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01566 -0.01566 0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -5.976201494E-03
Ionic phase -7.500000000E-01
Total phase -7.559762015E-01
Remapping in [-1,1] -7.559762015E-01
Polarization -1.542281328E-02 (a.u. of charge)/bohr^2
Polarization -8.824125996E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01566 0.01566 -0.01566 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -5.976201493E-03
Ionic phase -7.500000000E-01
Total phase -7.559762015E-01
Remapping in [-1,1] -7.559762015E-01
Polarization -1.542281328E-02 (a.u. of charge)/bohr^2
Polarization -8.824125996E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.211174433E-03 -0.211174433E-03 -0.211174433E-03
Ionic: -0.265019218E-01 -0.265019218E-01 -0.265019218E-01
Total: -0.267130962E-01 -0.267130962E-01 -0.267130962E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.120822950E-01 -0.120822950E-01 -0.120822950E-01
Ionic: -0.151630116E+01 -0.151630116E+01 -0.151630116E+01
Total: -0.152838346E+01 -0.152838346E+01 -0.152838346E+01
Stress tensor imposing a constant electric field:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.31857127E-05 sigma(3 2)= -1.93503894E-05
sigma(2 2)= -1.31857127E-05 sigma(3 1)= -1.93503894E-05
sigma(3 3)= -1.31857127E-05 sigma(2 1)= -1.93503894E-05
Stress tensor imposing a constant potential drop across each lattice vector:
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.70835436E-07 sigma(3 2)= -5.99384129E-06
sigma(2 2)= 1.70835436E-07 sigma(3 1)= -5.99384129E-06
sigma(3 3)= 1.70835436E-07 sigma(2 1)= -5.99384129E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.8265E-06; max= 1.5778E-05
-0.0833 -0.1667 0.0000 1 8.64117E-06 kpt; spin; max resid(k); each band:
4.34E-08 3.11E-06 8.64E-06 4.34E-06
-0.0833 -0.0833 0.0833 1 1.57777E-05 kpt; spin; max resid(k); each band:
4.33E-08 2.50E-06 3.28E-06 1.58E-05
-0.0833 -0.3333 0.0000 1 8.41064E-06 kpt; spin; max resid(k); each band:
4.09E-08 2.64E-07 8.41E-06 4.28E-06
-0.1667 -0.2500 0.0000 1 6.87252E-06 kpt; spin; max resid(k); each band:
3.65E-08 1.06E-06 2.30E-06 6.87E-06
-0.0833 -0.2500 0.0833 1 8.72812E-06 kpt; spin; max resid(k); each band:
3.48E-08 6.80E-07 3.16E-06 8.73E-06
-0.1667 -0.1667 0.0833 1 7.66765E-06 kpt; spin; max resid(k); each band:
2.94E-08 1.59E-06 7.67E-06 1.97E-06
-0.0833 -0.1667 0.1667 1 7.12226E-06 kpt; spin; max resid(k); each band:
3.02E-08 9.94E-07 3.39E-06 7.12E-06
-0.0833 -0.0833 0.2500 1 9.58226E-06 kpt; spin; max resid(k); each band:
3.61E-08 5.79E-07 2.84E-06 9.58E-06
-0.0833 0.5000 0.0000 1 8.05416E-06 kpt; spin; max resid(k); each band:
4.12E-08 1.58E-07 5.04E-06 8.05E-06
-0.1667 -0.4167 0.0000 1 7.01211E-06 kpt; spin; max resid(k); each band:
3.83E-08 2.43E-07 2.40E-06 7.01E-06
-0.0833 -0.4167 0.0833 1 9.23660E-06 kpt; spin; max resid(k); each band:
3.48E-08 1.81E-07 2.86E-06 9.24E-06
-0.2500 -0.3333 0.0000 1 6.67019E-06 kpt; spin; max resid(k); each band:
3.86E-08 6.57E-07 6.69E-07 6.67E-06
-0.1667 -0.3333 0.0833 1 5.68946E-06 kpt; spin; max resid(k); each band:
3.20E-08 5.79E-07 2.09E-06 5.69E-06
-0.0833 -0.3333 0.1667 1 7.24252E-06 kpt; spin; max resid(k); each band:
3.15E-08 3.12E-07 1.45E-06 7.24E-06
-0.2500 -0.2500 0.0833 1 5.05932E-06 kpt; spin; max resid(k); each band:
2.85E-08 1.02E-06 5.06E-06 7.95E-07
-0.1667 -0.2500 0.1667 1 3.48425E-06 kpt; spin; max resid(k); each band:
2.38E-08 7.83E-07 2.18E-06 3.48E-06
-0.0833 -0.2500 0.2500 1 6.13041E-06 kpt; spin; max resid(k); each band:
3.23E-08 4.25E-07 9.66E-07 6.13E-06
-0.1667 -0.1667 0.2500 1 4.12020E-06 kpt; spin; max resid(k); each band:
2.45E-08 4.88E-07 4.12E-06 2.17E-06
-0.0833 -0.1667 0.3333 1 5.25634E-06 kpt; spin; max resid(k); each band:
3.28E-08 2.82E-07 3.42E-06 5.26E-06
-0.0833 -0.0833 0.4167 1 8.47605E-06 kpt; spin; max resid(k); each band:
4.06E-08 1.99E-07 8.48E-06 3.58E-06
-0.0833 0.3333 0.0000 1 8.22001E-06 kpt; spin; max resid(k); each band:
3.82E-08 3.00E-07 4.68E-06 8.22E-06
-0.1667 0.4167 0.0000 1 7.30169E-06 kpt; spin; max resid(k); each band:
3.60E-08 1.87E-07 2.16E-06 7.30E-06
-0.2500 0.5000 0.0000 1 6.87027E-06 kpt; spin; max resid(k); each band:
4.06E-08 2.99E-07 8.35E-07 6.87E-06
-0.1667 0.5000 0.0833 1 6.65410E-06 kpt; spin; max resid(k); each band:
2.97E-08 1.88E-07 1.80E-06 6.65E-06
-0.3333 -0.4167 0.0000 1 6.91777E-06 kpt; spin; max resid(k); each band:
4.58E-08 5.80E-07 3.17E-07 6.92E-06
-0.2500 -0.4167 0.0833 1 4.92213E-06 kpt; spin; max resid(k); each band:
3.42E-08 5.53E-07 1.15E-06 4.92E-06
-0.1667 -0.4167 0.1667 1 4.42953E-06 kpt; spin; max resid(k); each band:
2.52E-08 3.15E-07 1.26E-06 4.43E-06
-0.0833 -0.4167 0.2500 1 6.07218E-06 kpt; spin; max resid(k); each band:
3.08E-08 2.59E-07 7.86E-07 6.07E-06
-0.3333 -0.3333 0.0833 1 5.15243E-06 kpt; spin; max resid(k); each band:
3.33E-08 6.76E-07 5.15E-06 3.94E-07
-0.2500 -0.3333 0.1667 1 2.35975E-06 kpt; spin; max resid(k); each band:
2.39E-08 5.88E-07 2.36E-06 1.27E-06
-0.1667 -0.3333 0.2500 1 3.27677E-06 kpt; spin; max resid(k); each band:
2.70E-08 4.14E-07 8.05E-07 3.28E-06
-0.0833 -0.3333 0.3333 1 6.35193E-06 kpt; spin; max resid(k); each band:
3.42E-08 2.97E-07 4.14E-07 6.35E-06
-0.2500 -0.2500 0.2500 1 1.58885E-06 kpt; spin; max resid(k); each band:
2.02E-08 4.10E-07 1.59E-06 1.07E-06
-0.1667 -0.2500 0.3333 1 2.56753E-06 kpt; spin; max resid(k); each band:
2.66E-08 2.72E-07 1.67E-06 2.57E-06
-0.0833 -0.2500 0.4167 1 6.06273E-06 kpt; spin; max resid(k); each band:
3.58E-08 2.10E-07 1.07E-06 6.06E-06
-0.1667 -0.1667 0.4167 1 3.35639E-06 kpt; spin; max resid(k); each band:
2.80E-08 1.81E-07 3.36E-06 2.88E-06
-0.0833 -0.1667 0.5000 1 4.58630E-06 kpt; spin; max resid(k); each band:
3.61E-08 1.58E-07 4.33E-06 4.59E-06
-0.0833 -0.0833 -0.4167 1 7.75709E-06 kpt; spin; max resid(k); each band:
4.05E-08 1.59E-07 7.76E-06 3.73E-06
-0.0833 0.1667 0.0000 1 9.16777E-06 kpt; spin; max resid(k); each band:
3.83E-08 1.33E-06 6.10E-06 9.17E-06
-0.1667 0.2500 0.0000 1 7.67468E-06 kpt; spin; max resid(k); each band:
3.46E-08 4.75E-07 1.97E-06 7.67E-06
-0.2500 0.3333 0.0000 1 6.99786E-06 kpt; spin; max resid(k); each band:
3.79E-08 2.55E-07 7.87E-07 7.00E-06
-0.3333 0.4167 0.0000 1 7.01557E-06 kpt; spin; max resid(k); each band:
4.17E-08 3.93E-07 4.38E-07 7.02E-06
-0.4167 0.5000 0.0000 1 7.13490E-06 kpt; spin; max resid(k); each band:
5.08E-08 5.34E-07 2.20E-07 7.13E-06
-0.3333 0.5000 0.0833 1 5.81207E-06 kpt; spin; max resid(k); each band:
3.78E-08 4.89E-07 4.50E-07 5.81E-06
-0.2500 0.5000 0.1667 1 3.17221E-06 kpt; spin; max resid(k); each band:
2.52E-08 3.43E-07 7.67E-07 3.17E-06
-0.4167 -0.4167 0.0833 1 5.92818E-06 kpt; spin; max resid(k); each band:
3.79E-08 4.34E-07 5.93E-06 2.50E-07
-0.3333 -0.4167 0.1667 1 2.89970E-06 kpt; spin; max resid(k); each band:
2.69E-08 3.94E-07 2.90E-06 4.72E-07
-0.2500 -0.4167 0.2500 1 1.07595E-06 kpt; spin; max resid(k); each band:
2.73E-08 3.76E-07 1.08E-06 1.06E-06
-0.1667 -0.4167 0.3333 1 3.14884E-06 kpt; spin; max resid(k); each band:
2.89E-08 3.28E-07 5.64E-07 3.15E-06
-0.0833 -0.4167 0.4167 1 6.55978E-06 kpt; spin; max resid(k); each band:
4.07E-08 3.98E-07 3.07E-07 6.56E-06
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.1366E-02; max dE/dt= 1.1366E-02; dE/dt below (all hartree)
1 0.011365948114 0.011365948114 0.011365948114
2 -0.011365949579 -0.011365949579 -0.011365949579
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
cartesian forces (hartree/bohr) at end:
1 -0.00106827669363 -0.00106827669363 -0.00106827669363
2 0.00106827669363 0.00106827669363 0.00106827669363
frms,max,avg= 1.0682767E-03 1.0682767E-03 6.885E-11 6.885E-11 6.885E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.05493299270942 -0.05493299270942 -0.05493299270942
2 0.05493299270942 0.05493299270942 0.05493299270942
frms,max,avg= 5.4932993E-02 5.4932993E-02 3.540E-09 3.540E-09 3.540E-09 e/A
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Fermi (or HOMO) energy (hartree) = 0.08160 Average Vxc (hartree)= -0.34401
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34710 0.01764 0.06564 0.06952
kpt# 2, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34710 0.01768 0.06569 0.06947
kpt# 3, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32328 -0.07048 0.05062 0.05097
kpt# 4, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33402 -0.02222 0.04392 0.04466
kpt# 5, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32829 -0.04572 0.02618 0.05994
kpt# 6, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33402 -0.02217 0.04381 0.04470
kpt# 7, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32830 -0.04570 0.02614 0.05994
kpt# 8, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32329 -0.07045 0.05069 0.05087
kpt# 9, nband= 4, wtk= 0.01389, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30175 -0.12076 0.03567 0.04859
kpt# 10, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30856 -0.09152 0.01580 0.03524
kpt# 11, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30300 -0.10808 0.01139 0.04364
kpt# 12, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31629 -0.06012 0.01980 0.02586
kpt# 13, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31190 -0.07369 0.00398 0.03290
kpt# 14, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30415 -0.08985 -0.01738 0.04103
kpt# 15, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31629 -0.06008 0.01970 0.02589
kpt# 16, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31190 -0.07366 0.00390 0.03294
kpt# 17, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30415 -0.08984 -0.01742 0.04105
kpt# 18, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30856 -0.09148 0.01566 0.03530
kpt# 19, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30300 -0.10806 0.01129 0.04369
kpt# 20, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30175 -0.12075 0.03557 0.04866
kpt# 21, nband= 4, wtk= 0.01389, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31416 -0.09371 0.03415 0.05970
kpt# 22, nband= 4, wtk= 0.01389, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29717 -0.11519 -0.00238 0.04238
kpt# 23, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29386 -0.10389 -0.01889 0.02359
kpt# 24, nband= 4, wtk= 0.01389, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29284 -0.11110 -0.01768 0.02612
kpt# 25, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29726 -0.09280 0.00225 0.01232
kpt# 26, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29487 -0.09613 -0.01445 0.01091
kpt# 27, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29097 -0.10135 -0.03154 0.01133
kpt# 28, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28698 -0.10549 -0.04289 0.01747
kpt# 29, nband= 4, wtk= 0.00694, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29727 -0.09277 0.00217 0.01235
kpt# 30, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29487 -0.09611 -0.01457 0.01098
kpt# 31, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29096 -0.10134 -0.03162 0.01139
kpt# 32, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28698 -0.10549 -0.04292 0.01750
kpt# 33, nband= 4, wtk= 0.00694, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.29386 -0.10385 -0.01903 0.02363
kpt# 34, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.2500 0.3333 (reduced coord)
-0.29284 -0.11109 -0.01783 0.02621
kpt# 35, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.2500 0.4167 (reduced coord)
-0.29284 -0.11111 -0.01777 0.02620
kpt# 36, nband= 4, wtk= 0.00694, kpt= -0.1667 -0.1667 0.4167 (reduced coord)
-0.29717 -0.11520 -0.00248 0.04244
kpt# 37, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.5000 (reduced coord)
-0.30299 -0.10809 0.01128 0.04374
kpt# 38, nband= 4, wtk= 0.00694, kpt= -0.0833 -0.0833 -0.4167 (reduced coord)
-0.31416 -0.09373 0.03408 0.05977
kpt# 39, nband= 4, wtk= 0.01389, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34059 -0.01367 0.04956 0.07683
kpt# 40, nband= 4, wtk= 0.01389, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31773 -0.07059 0.00295 0.06182
kpt# 41, nband= 4, wtk= 0.01389, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29498 -0.10116 -0.03481 0.03869
kpt# 42, nband= 4, wtk= 0.01389, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28418 -0.10808 -0.04155 0.01742
kpt# 43, nband= 4, wtk= 0.01389, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28360 -0.11357 -0.00685 0.00531
kpt# 44, nband= 4, wtk= 0.01389, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28303 -0.10990 -0.02574 -0.00011
kpt# 45, nband= 4, wtk= 0.01389, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28254 -0.10567 -0.03823 -0.00991
kpt# 46, nband= 4, wtk= 0.00694, kpt= -0.4167 -0.4167 0.0833 (reduced coord)
-0.28360 -0.11356 -0.00690 0.00533
kpt# 47, nband= 4, wtk= 0.01389, kpt= -0.3333 -0.4167 0.1667 (reduced coord)
-0.28302 -0.10989 -0.02584 -0.00005
kpt# 48, nband= 4, wtk= 0.01389, kpt= -0.2500 -0.4167 0.2500 (reduced coord)
-0.28254 -0.10567 -0.03832 -0.00983
kpt# 49, nband= 4, wtk= 0.01389, kpt= -0.1667 -0.4167 0.3333 (reduced coord)
-0.28254 -0.10569 -0.03828 -0.00985
kpt# 50, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.4167 0.4167 (reduced coord)
-0.28302 -0.10991 -0.02576 -0.00007
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7746E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0031E-03 el/bohr^3 at reduced coord. 0.8125 0.7500 0.7500
,Max el dens= 9.3031E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
, next max= 9.3031E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.1875
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94463068454347E+00
Hartree energy = 8.04588743247868E-01
XC energy =-4.34453878800523E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41927944942341E+00
Electric field =-1.20648333243095E-02
NL psp energy= 6.05431159808792E-01
>>>>>>>>> Etotal=-1.01488698076376E+01
Other information on the energy :
Total energy(eV)=-2.76164798576069E+02 ; Band energy (Ha)= -7.1633723925E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.70835436E-07 sigma(3 2)= -5.99384129E-06
sigma(2 2)= 1.70835436E-07 sigma(3 1)= -5.99384129E-06
sigma(3 3)= 1.70835436E-07 sigma(2 1)= -5.99384129E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.0262E-03 GPa]
- sigma(1 1)= 5.02615139E-03 sigma(3 2)= -1.76344876E-01
- sigma(2 2)= 5.02615139E-03 sigma(3 1)= -1.76344876E-01
- sigma(3 3)= 5.02615139E-03 sigma(2 1)= -1.76344876E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt11 -1
berryopt21 4
berryopt22 4
berryopt23 4
berryopt24 4
berryopt25 4
berryopt31 4
berryopt32 4
berryopt33 4
berryopt34 4
berryopt35 4
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield21 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield22 2.00000000E-04 2.00000000E-04 2.00000000E-04
efield23 3.00000000E-04 3.00000000E-04 3.00000000E-04
efield24 4.00000000E-04 4.00000000E-04 4.00000000E-04
efield25 5.00000000E-04 5.00000000E-04 5.00000000E-04
efield31 -1.00000000E-04 -1.00000000E-04 -1.00000000E-04
efield32 -2.00000000E-04 -2.00000000E-04 -2.00000000E-04
efield33 -3.00000000E-04 -3.00000000E-04 -3.00000000E-04
efield34 -4.00000000E-04 -4.00000000E-04 -4.00000000E-04
efield35 -5.00000000E-04 -5.00000000E-04 -5.00000000E-04
etotal11 -1.0136874082E+01
etotal21 -1.0134491555E+01
etotal22 -1.0132114587E+01
etotal23 -1.0129743187E+01
etotal24 -1.0127377370E+01
etotal25 -1.0125017148E+01
etotal31 -1.0139262157E+01
etotal32 -1.0141655773E+01
etotal33 -1.0144054924E+01
etotal34 -1.0146459603E+01
etotal35 -1.0148869808E+01
fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart21 2.1254924980E-04 2.1254924980E-04 2.1254924980E-04
-2.1254924980E-04 -2.1254924980E-04 -2.1254924980E-04
fcart22 4.2472591563E-04 4.2472591563E-04 4.2472591563E-04
-4.2472591563E-04 -4.2472591563E-04 -4.2472591563E-04
fcart23 6.3652671661E-04 6.3652671661E-04 6.3652671661E-04
-6.3652671661E-04 -6.3652671661E-04 -6.3652671661E-04
fcart24 8.4794870065E-04 8.4794870065E-04 8.4794870065E-04
-8.4794870065E-04 -8.4794870065E-04 -8.4794870065E-04
fcart25 1.0589883491E-03 1.0589883491E-03 1.0589883491E-03
-1.0589883491E-03 -1.0589883491E-03 -1.0589883491E-03
fcart31 -2.1292002512E-04 -2.1292002512E-04 -2.1292002512E-04
2.1292002512E-04 2.1292002512E-04 2.1292002512E-04
fcart32 -4.2620968416E-04 -4.2620968416E-04 -4.2620968416E-04
4.2620968416E-04 4.2620968416E-04 4.2620968416E-04
fcart33 -6.3986647229E-04 -6.3986647229E-04 -6.3986647229E-04
6.3986647229E-04 6.3986647229E-04 6.3986647229E-04
fcart34 -8.5388911024E-04 -8.5388911024E-04 -8.5388911024E-04
8.5388911024E-04 8.5388911024E-04 8.5388911024E-04
fcart35 -1.0682766936E-03 -1.0682766936E-03 -1.0682766936E-03
1.0682766936E-03 1.0682766936E-03 1.0682766936E-03
getwfk11 0
getwfk21 11
getwfk22 21
getwfk23 22
getwfk24 23
getwfk25 24
getwfk31 11
getwfk32 31
getwfk33 32
getwfk34 33
getwfk35 34
ixc 3
jdtset 11 21 22 23 24 25 31 32 33 34
35
kpt11 -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
kpt21 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-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
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-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
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt22 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
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-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt23 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
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-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
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-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt24 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
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-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -4.16666667E-01 1.66666667E-01
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-1.66666667E-01 -2.50000000E-01 3.33333333E-01
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-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
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-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt25 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
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-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
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-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-4.16666667E-01 -4.16666667E-01 8.33333333E-02
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-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-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
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-1.66666667E-01 -2.50000000E-01 3.33333333E-01
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-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
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-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-4.16666667E-01 -4.16666667E-01 8.33333333E-02
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-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt32 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
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-3.33333333E-01 -4.16666667E-01 0.00000000E+00
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-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
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-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
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-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
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-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt33 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
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-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
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-1.66666667E-01 -4.16666667E-01 1.66666667E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-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
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt34 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-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
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-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
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt35 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-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
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-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
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-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
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.38371065E+01
kptopt 1
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem11 28
P mkmem21 91
P mkmem22 91
P mkmem23 91
P mkmem24 91
P mkmem25 91
P mkmem31 91
P mkmem32 91
P mkmem33 91
P mkmem34 91
P mkmem35 91
natom 2
nband11 4
nband21 4
nband22 4
nband23 4
nband24 4
nband25 4
nband31 4
nband32 4
nband33 4
nband34 4
nband35 4
ndtset 11
ngfft 16 16 16
nkpt11 28
nkpt21 91
nkpt22 91
nkpt23 91
nkpt24 91
nkpt25 91
nkpt31 91
nkpt32 91
nkpt33 91
nkpt34 91
nkpt35 91
nstep 100
nsym11 24
nsym21 6
nsym22 6
nsym23 6
nsym24 6
nsym25 6
nsym31 6
nsym32 6
nsym33 6
nsym34 6
nsym35 6
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000
occ21 2.000000 2.000000 2.000000 2.000000
occ22 2.000000 2.000000 2.000000 2.000000
occ23 2.000000 2.000000 2.000000 2.000000
occ24 2.000000 2.000000 2.000000 2.000000
occ25 2.000000 2.000000 2.000000 2.000000
occ31 2.000000 2.000000 2.000000 2.000000
occ32 2.000000 2.000000 2.000000 2.000000
occ33 2.000000 2.000000 2.000000 2.000000
occ34 2.000000 2.000000 2.000000 2.000000
occ35 2.000000 2.000000 2.000000 2.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup11 216
spgroup21 160
spgroup22 160
spgroup23 160
spgroup24 160
spgroup25 160
spgroup31 160
spgroup32 160
spgroup33 160
spgroup34 160
spgroup35 160
strten11 -1.2244670907E-09 -1.2244670902E-09 -1.2244670907E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 -8.5650028300E-08 -8.5650028300E-08 -8.5650028300E-08
1.2091695919E-06 1.2091695919E-06 1.2091695919E-06
strten22 -1.8705153134E-07 -1.8705153134E-07 -1.8705153134E-07
2.4220474091E-06 2.4220474091E-06 2.4220474091E-06
strten23 -3.0558637395E-07 -3.0558637395E-07 -3.0558637395E-07
3.6383087287E-06 3.6383087287E-06 3.6383087287E-06
strten24 -4.4147914527E-07 -4.4147914528E-07 -4.4147914528E-07
4.8581099612E-06 4.8581099612E-06 4.8581099612E-06
strten25 -5.9497237528E-07 -5.9497237528E-07 -5.9497237528E-07
6.0814723356E-06 6.0814723357E-06 6.0814723357E-06
strten31 6.6355278519E-08 6.6355278519E-08 6.6355278519E-08
-1.2057566511E-06 -1.2057566511E-06 -1.2057566511E-06
strten32 1.1729254223E-07 1.1729254223E-07 1.1729254223E-07
-2.4080344634E-06 -2.4080344634E-06 -2.4080344634E-06
strten33 1.5162604102E-07 1.5162604102E-07 1.5162604102E-07
-3.6067757458E-06 -3.6067757458E-06 -3.6067757458E-06
strten34 1.6945866637E-07 1.6945866636E-07 1.6945866636E-07
-4.8020425795E-06 -4.8020425795E-06 -4.8020425795E-06
strten35 1.7083543576E-07 1.7083543576E-07 1.7083543576E-07
-5.9938412877E-06 -5.9938412877E-06 -5.9938412877E-06
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm21 1 1 1 1 1 1
symafm22 1 1 1 1 1 1
symafm23 1 1 1 1 1 1
symafm24 1 1 1 1 1 1
symafm25 1 1 1 1 1 1
symafm31 1 1 1 1 1 1
symafm32 1 1 1 1 1 1
symafm33 1 1 1 1 1 1
symafm34 1 1 1 1 1 1
symafm35 1 1 1 1 1 1
symrel11 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
symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel23 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel24 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel25 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel31 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel32 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel33 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel34 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
symrel35 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons25 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons35 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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
wtk11 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
wtk21 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk22 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk23 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk24 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk25 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk31 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk32 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk33 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk34 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
wtk35 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 241.8 4.03 0.067
- Total wall clock time (s,m,h): 378.2 6.30 0.105
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- cgwf-O(npw) 106.490 44.0 166.877 44.1 -1
- fourwf(pot) 37.700 15.6 58.817 15.6 195552
- nonlop(apply) 20.970 8.7 31.935 8.4 195552
- getghc-other 14.530 6.0 21.848 5.8 -1
- nonlop(forces) 6.440 2.7 9.979 2.6 32872
- vtowfk(ssdiag) 6.030 2.5 9.742 2.6 -1
- projbd 4.630 1.9 6.455 1.7 310352
- fourwf(den) 3.910 1.6 6.680 1.8 36512
- vtorho-kpt loop 3.600 1.5 5.553 1.5 100
- nonlop(stress) 2.580 1.1 4.040 1.1 7392
- status 2.500 1.0 4.841 1.3 144087
- vtowfk(contrib) 2.370 1.0 4.494 1.2 8218
- invars2 1.250 0.5 2.173 0.6 11
- 44 others 5.040 2.1 7.843 2.1
- subtotal 218.040 90.2 341.277 90.2
================================================================================
Calculation completed.
Delivered 2228 WARNINGs and 20 COMMENTs to log file.
+Overall time at end (sec) : cpu= 241.8 wall= 378.2
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