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.Version 5.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel computer)
.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 5 Jul 2007.
- input file -> NaF_PAW.in
- output file -> NaF_PAW.out
- root for input files -> NaF_PAW.i
- root for output files -> NaF_PAW.o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 ixc = 7
lmnmax = 8 lnmax = 4 mband = 9 mffmem = 1
P mgfft = 36 mkmem = 28 mpssoang= 2 mpw = 2019
mqgrid = 3001 natom = 2 nfft = 46656 nkpt = 28
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 1 ntypat = 2 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 50 nfftf = 125000
================================================================================
P This job should need less than 45.980 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 7.765 Mbytes ; DEN or POT disk file : 0.956 Mbytes.
================================================================================
DATASET 2 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 ixc = 7
lmnmax = 8 lnmax = 4 mband = 9 mffmem = 1
P mgfft = 36 mkmem = 63 mpssoang= 2 mpw = 2019
mqgrid = 3001 natom = 2 nfft = 46656 nkpt = 63
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 8 n1xccc = 1 ntypat = 2 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 50 nfftf = 125000
================================================================================
P This job should need less than 58.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 17.470 Mbytes ; DEN or POT disk file : 0.956 Mbytes.
================================================================================
DATASET 3 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 ixc = 7
lmnmax = 8 lnmax = 4 mband = 9 mffmem = 1
P mgfft = 36 mkmem = 63 mpssoang= 2 mpw = 2019
mqgrid = 3001 natom = 2 nfft = 46656 nkpt = 63
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 8 n1xccc = 1 ntypat = 2 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 50 nfftf = 125000
================================================================================
P This job should need less than 58.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 17.470 Mbytes ; DEN or POT disk file : 0.956 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 8.7305346975E+00 8.7305346975E+00 8.7305346975E+00 Bohr
amu 2.29897680E+01 1.89984032E+01
berryopt -1
ecut 4.00000000E+01 Hartree
ixc 7
jdtset 1 2 3
kpt1 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt2 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-2.50000000E-01 -8.33333333E-02 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
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-8.33333333E-02 4.16666667E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
5.00000000E-01 -1.66666667E-01 8.33333333E-02
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-8.33333333E-02 2.50000000E-01 8.33333333E-02
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 8.33333333E-02
-8.33333333E-02 3.33333333E-01 1.66666667E-01
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-1.66666667E-01 4.16666667E-01 1.66666667E-01
-8.33333333E-02 4.16666667E-01 2.50000000E-01
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 5.00000000E-01 2.50000000E-01
-8.33333333E-02 5.00000000E-01 3.33333333E-01
5.00000000E-01 -3.33333333E-01 8.33333333E-02
5.00000000E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-8.33333333E-02 1.66666667E-01 1.66666667E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
-8.33333333E-02 3.33333333E-01 3.33333333E-01
outvar1 : prtvol=0, do not print more k-points.
kpt3 -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
-2.50000000E-01 -8.33333333E-02 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
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-8.33333333E-02 4.16666667E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
5.00000000E-01 -1.66666667E-01 8.33333333E-02
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-8.33333333E-02 2.50000000E-01 8.33333333E-02
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 8.33333333E-02
-8.33333333E-02 3.33333333E-01 1.66666667E-01
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-1.66666667E-01 4.16666667E-01 1.66666667E-01
-8.33333333E-02 4.16666667E-01 2.50000000E-01
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 5.00000000E-01 2.50000000E-01
-8.33333333E-02 5.00000000E-01 3.33333333E-01
5.00000000E-01 -3.33333333E-01 8.33333333E-02
5.00000000E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-8.33333333E-02 1.66666667E-01 1.66666667E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
-8.33333333E-02 3.33333333E-01 3.33333333E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 5.23832082E+01
kptopt 1
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem1 28
P mkmem2 63
P mkmem3 63
natom 2
nband1 9
nband2 9
nband3 9
ndtset 3
ngfft 36 36 36
ngfftdg 50 50 50
nkpt1 28
nkpt2 63
nkpt3 63
nstep 100
nsym1 48
nsym2 8
nsym3 8
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
pawecutdg 8.00000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 225
spgroup2 0
spgroup3 0
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1
symafm3 1 1 1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symrel2 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
symrel3 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
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-12 Hartree
typat 1 2
useylm 1
wtk1 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk2 0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.00926 0.00926 0.00926
0.00926 0.00926
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.00926 0.00926 0.00926
0.00926 0.00926
outvar1 : prtvol=0, do not print more k-points.
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.3100000000E+00 2.3100000000E+00 2.3100000000E+00
xangst2 5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
2.3100000000E+00 2.3100000000E+00 2.3100000000E+00
xangst3 -5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
2.3100000000E+00 2.3100000000E+00 2.3100000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3652673487E+00 4.3652673487E+00 4.3652673487E+00
xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
4.3652673487E+00 4.3652673487E+00 4.3652673487E+00
xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
4.3652673487E+00 4.3652673487E+00 4.3652673487E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred2 -1.1454052182E-03 1.1454052182E-03 1.1454052182E-03
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred3 1.1454052182E-03 -1.1454052182E-03 -1.1454052182E-03
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 11.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.3652673 4.3652673 G(1)= -0.1145405 0.1145405 0.1145405
R(2)= 4.3652673 0.0000000 4.3652673 G(2)= 0.1145405 -0.1145405 0.1145405
R(3)= 4.3652673 4.3652673 0.0000000 G(3)= 0.1145405 0.1145405 -0.1145405
Unit cell volume ucvol= 1.6636522E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 40.000 => boxcut(ratio)= 2.04824
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 80.000 => boxcut(ratio)= 2.01237
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../Na.noRSO.9e.pawps
- pspatm: opening atomic psp file ../Na.noRSO.9e.pawps
Paw atomic data for element Na - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
11.00000 9.00000 20070403 znucl, zion, pspdat
7 7 1 0 432 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11525214
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 432 , AA= 0.14225E-02 BB= 0.15647E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 427 , AA= 0.14225E-02 BB= 0.15647E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 567 , AA= 0.14225E-02 BB= 0.15647E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../F.noRSO.rc1.4.pawps
- pspatm: opening atomic psp file ../F.noRSO.rc1.4.pawps
Paw atomic data for element F - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
9.00000 7.00000 20070403 znucl, zion, pspdat
7 7 1 0 443 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41926478
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 443 , AA= 0.17094E-02 BB= 0.15384E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 438 , AA= 0.17094E-02 BB= 0.15384E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 564 , AA= 0.17094E-02 BB= 0.15384E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
pspatm: atomic psp has been read and splines computed
1.36488908E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 9 bands with npw= 2009 for ikpt= 1 by node 0
P newkpt: treating 9 bands with npw= 2003 for ikpt= 2 by node 0
P newkpt: treating 9 bands with npw= 2004 for ikpt= 3 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 4 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 5 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 6 by node 0
P newkpt: treating 9 bands with npw= 2013 for ikpt= 7 by node 0
P newkpt: treating 9 bands with npw= 2011 for ikpt= 8 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 9 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 10 by node 0
P newkpt: treating 9 bands with npw= 2011 for ikpt= 11 by node 0
P newkpt: treating 9 bands with npw= 2000 for ikpt= 12 by node 0
P newkpt: treating 9 bands with npw= 2008 for ikpt= 13 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 14 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 15 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 16 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 17 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 18 by node 0
P newkpt: treating 9 bands with npw= 2003 for ikpt= 19 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 20 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 21 by node 0
P newkpt: treating 9 bands with npw= 2019 for ikpt= 22 by node 0
P newkpt: treating 9 bands with npw= 2018 for ikpt= 23 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 24 by node 0
P newkpt: treating 9 bands with npw= 2005 for ikpt= 25 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 26 by node 0
P newkpt: treating 9 bands with npw= 2000 for ikpt= 27 by node 0
P newkpt: treating 9 bands with npw= 2015 for ikpt= 28 by node 0
setup2: Arith. and geom. avg. npw (full set) are 2009.759 2009.754
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -76.531046635925 -7.653E+01 8.534E-02 9.420E+03 0.000E+00 0.000E+00
ETOT 2 -73.534481139736 2.997E+00 2.753E-01 1.196E+03 0.000E+00 0.000E+00
ETOT 3 -72.559544839989 9.749E-01 4.425E-02 3.929E+01 0.000E+00 0.000E+00
ETOT 4 -72.529109755691 3.044E-02 4.276E-03 7.607E+00 0.000E+00 0.000E+00
ETOT 5 -72.529252576352 -1.428E-04 1.642E-02 2.483E+00 0.000E+00 0.000E+00
ETOT 6 -72.527530250852 1.722E-03 6.724E-04 2.215E-02 0.000E+00 0.000E+00
ETOT 7 -72.527553433105 -2.318E-05 1.442E-04 1.283E-02 0.000E+00 0.000E+00
ETOT 8 -72.527546534757 6.898E-06 5.096E-05 2.580E-03 0.000E+00 0.000E+00
ETOT 9 -72.527545834957 6.998E-07 2.874E-05 9.192E-05 0.000E+00 0.000E+00
ETOT 10 -72.527545846457 -1.150E-08 1.086E-05 1.659E-06 0.000E+00 0.000E+00
ETOT 11 -72.527545846601 -1.433E-10 1.171E-05 4.455E-07 0.000E+00 0.000E+00
ETOT 12 -72.527545846373 2.273E-10 4.502E-06 2.693E-08 0.000E+00 0.000E+00
ETOT 13 -72.527545846367 6.452E-12 4.808E-06 1.067E-08 0.000E+00 0.000E+00
ETOT 14 -72.527545846369 -1.819E-12 1.861E-06 1.204E-08 0.000E+00 0.000E+00
ETOT 15 -72.527545846362 6.693E-12 1.972E-06 7.494E-10 0.000E+00 0.000E+00
ETOT 16 -72.527545846362 4.974E-13 7.681E-07 2.550E-10 0.000E+00 0.000E+00
ETOT 17 -72.527545846362 -4.121E-13 8.060E-07 6.092E-11 0.000E+00 0.000E+00
At SCF step 17, etot is converged :
for the second time, diff in etot= 4.121E-13 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01909 0.01909 0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.898482411E-23
Expectation value phase 0.000000000E+00
Ionic phase -5.000000000E-01
Total phase -5.000000000E-01
Remapping in [-1,1] -5.000000000E-01
Polarization -1.514912967E-02 (a.u. of charge)/bohr^2
Polarization -8.667538566E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01909 -0.01909 0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.898482149E-23
Expectation value phase 0.000000000E+00
Ionic phase -5.000000000E-01
Total phase -5.000000000E-01
Remapping in [-1,1] -5.000000000E-01
Polarization -1.514912967E-02 (a.u. of charge)/bohr^2
Polarization -8.667538566E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01909 0.01909 -0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.898487102E-23
Expectation value phase 0.000000000E+00
Ionic phase -5.000000000E-01
Total phase -5.000000000E-01
Remapping in [-1,1] -5.000000000E-01
Polarization -1.514912967E-02 (a.u. of charge)/bohr^2
Polarization -8.667538566E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.152107037E-23 0.152107044E-23 0.152106914E-23
Expectation value: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.262390623E-01 -0.262390623E-01 -0.262390623E-01
Total: -0.262390623E-01 -0.262390623E-01 -0.262390623E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.870276801E-22 0.870276841E-22 0.870276097E-22
Expectation value: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.150126172E+01 -0.150126172E+01 -0.150126172E+01
Total: -0.150126172E+01 -0.150126172E+01 -0.150126172E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64357642E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.64357642E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.64357642E-04 sigma(2 1)= 0.00000000E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 2.847725214106566
Compensation charge over fine fft grid = 2.847761604671499
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.45439 -0.26204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.26204 0.04764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440 0.00000 0.00000
0.00000 0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440 0.00000
0.00000 0.00000 0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440
0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607 0.00000 0.00000
0.00000 0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607 0.00000
0.00000 0.00000 0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607
Atom # 2
0.76585 -1.69419 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.69419 3.82822 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151 0.00000 0.00000
0.00000 0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151 0.00000
0.00000 0.00000 0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151
0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295 0.00000 0.00000
0.00000 0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295 0.00000
0.00000 0.00000 0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295
Augmentation waves occupancies Rhoij:
Atom # 1
1.97803 -0.06871 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06871 0.36857 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.98962 0.00000 0.00000 -0.03399 0.00000 0.00000
0.00000 0.00000 0.00000 1.98962 0.00000 0.00000 -0.03399 0.00000
0.00000 0.00000 0.00000 0.00000 1.98962 0.00000 0.00000 -0.03399
0.00000 0.00000 -0.03399 0.00000 0.00000 0.67276 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03399 0.00000 0.00000 0.67276 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03399 0.00000 0.00000 0.67276
Atom # 2
2.02008 0.02753 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02753 0.00061 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.00033 0.00000 0.00000 0.01804 0.00000 0.00000
0.00000 0.00000 0.00000 2.00033 0.00000 0.00000 0.01804 0.00000
0.00000 0.00000 0.00000 0.00000 2.00033 0.00000 0.00000 0.01804
0.00000 0.00000 0.01804 0.00000 0.00000 0.00018 0.00000 0.00000
0.00000 0.00000 0.00000 0.01804 0.00000 0.00000 0.00018 0.00000
0.00000 0.00000 0.00000 0.00000 0.01804 0.00000 0.00000 0.00018
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.3118E-09; max= 8.0604E-07
-0.0833 -0.1667 0.0000 1 5.26469E-15 kpt; spin; max resid(k); each band:
1.69E-16 4.95E-15 4.87E-17 4.35E-17 5.26E-15 2.27E-16 8.25E-17 7.11E-17
1.10E-15
-0.0833 -0.3333 0.0000 1 5.50495E-15 kpt; spin; max resid(k); each band:
1.39E-16 4.62E-15 3.31E-17 1.90E-17 5.50E-15 4.12E-16 4.83E-17 5.80E-17
1.22E-15
-0.1667 -0.2500 0.0000 1 5.43603E-15 kpt; spin; max resid(k); each band:
1.57E-16 4.72E-15 7.18E-17 6.37E-17 5.44E-15 4.45E-16 1.02E-16 1.08E-16
1.16E-15
-0.0833 -0.2500 0.0833 1 5.47715E-15 kpt; spin; max resid(k); each band:
1.48E-16 4.67E-15 8.23E-17 1.96E-17 5.48E-15 4.44E-16 1.23E-16 3.95E-17
1.26E-15
-0.0833 0.5000 0.0000 1 5.77886E-15 kpt; spin; max resid(k); each band:
7.24E-17 4.49E-15 1.72E-17 1.23E-17 5.78E-15 1.56E-16 9.22E-17 1.73E-17
1.10E-15
-0.1667 -0.4167 0.0000 1 5.55809E-15 kpt; spin; max resid(k); each band:
1.18E-16 4.48E-15 4.29E-17 5.15E-17 5.56E-15 6.06E-16 1.50E-16 8.24E-17
1.35E-15
-0.0833 -0.4167 0.0833 1 5.60787E-15 kpt; spin; max resid(k); each band:
9.52E-17 4.50E-15 5.83E-17 1.90E-17 5.61E-15 3.81E-16 1.97E-16 3.13E-17
1.21E-15
-0.2500 -0.3333 0.0000 1 5.53120E-15 kpt; spin; max resid(k); each band:
1.42E-16 4.39E-15 8.91E-17 9.47E-17 5.53E-15 7.36E-16 1.41E-16 1.39E-16
1.18E-15
-0.1667 -0.3333 0.0833 1 5.54632E-15 kpt; spin; max resid(k); each band:
1.31E-16 4.46E-15 1.06E-16 4.49E-17 5.55E-15 7.18E-16 1.66E-16 8.42E-17
1.57E-15
-0.0833 -0.3333 0.1667 1 5.56941E-15 kpt; spin; max resid(k); each band:
1.11E-16 4.48E-15 1.35E-16 2.25E-17 5.57E-15 6.39E-16 2.25E-16 3.42E-17
1.33E-15
-0.0833 0.3333 0.0000 1 5.55487E-15 kpt; spin; max resid(k); each band:
1.21E-16 4.56E-15 4.10E-17 4.84E-18 5.55E-15 3.90E-16 8.85E-17 1.01E-17
1.24E-15
-0.1667 0.4167 0.0000 1 5.72008E-15 kpt; spin; max resid(k); each band:
6.57E-17 4.53E-15 7.94E-17 1.77E-17 5.72E-15 1.95E-16 3.29E-16 3.03E-17
2.16E-15
-0.2500 0.5000 0.0000 1 5.55662E-15 kpt; spin; max resid(k); each band:
9.28E-17 4.30E-15 1.23E-16 6.61E-17 5.56E-15 7.76E-16 3.00E-16 1.06E-16
1.43E-15
-0.1667 0.5000 0.0833 1 1.59417E-14 kpt; spin; max resid(k); each band:
6.02E-17 4.46E-15 1.04E-16 6.10E-17 5.68E-15 2.63E-16 4.92E-16 6.37E-17
1.59E-14
-0.3333 -0.4167 0.0000 1 5.38284E-15 kpt; spin; max resid(k); each band:
1.28E-16 3.81E-15 1.49E-16 1.13E-16 5.38E-15 1.10E-15 1.71E-16 1.67E-16
1.68E-15
-0.2500 -0.4167 0.0833 1 5.52034E-15 kpt; spin; max resid(k); each band:
1.13E-16 4.14E-15 1.44E-16 1.21E-16 5.52E-15 1.05E-15 2.00E-16 1.21E-16
1.47E-15
-0.1667 -0.4167 0.1667 1 5.55067E-15 kpt; spin; max resid(k); each band:
8.62E-17 4.33E-15 1.58E-16 1.14E-16 5.55E-15 8.44E-16 3.21E-16 7.77E-17
1.85E-15
-0.0833 -0.4167 0.2500 1 7.57198E-15 kpt; spin; max resid(k); each band:
5.55E-17 4.36E-15 1.96E-16 8.36E-17 5.54E-15 4.74E-16 5.74E-16 8.74E-17
7.57E-15
-0.0833 0.1667 0.0000 1 5.37151E-15 kpt; spin; max resid(k); each band:
1.62E-16 4.82E-15 5.45E-17 1.96E-17 5.37E-15 3.07E-16 9.37E-17 4.35E-17
1.07E-15
-0.1667 0.2500 0.0000 1 5.53206E-15 kpt; spin; max resid(k); each band:
1.32E-16 4.59E-15 1.08E-16 4.17E-18 5.53E-15 5.02E-16 1.63E-16 9.41E-18
1.25E-15
-0.2500 0.3333 0.0000 1 5.57845E-15 kpt; spin; max resid(k); each band:
8.47E-17 4.44E-15 1.68E-16 2.14E-17 5.58E-15 6.14E-16 3.26E-16 3.87E-17
1.51E-15
-0.3333 0.4167 0.0000 1 2.75309E-08 kpt; spin; max resid(k); each band:
3.53E-17 4.21E-15 2.43E-16 7.51E-17 5.50E-15 4.73E-16 5.82E-16 1.19E-16
2.75E-08
-0.4167 0.5000 0.0000 1 2.61608E-12 kpt; spin; max resid(k); each band:
1.02E-16 2.44E-15 6.46E-16 1.24E-16 4.51E-15 1.52E-15 1.86E-16 1.85E-16
2.62E-12
-0.3333 0.5000 0.0833 1 9.91112E-10 kpt; spin; max resid(k); each band:
7.38E-17 3.81E-15 3.48E-16 1.46E-16 5.34E-15 1.44E-15 1.94E-16 1.42E-16
9.91E-10
-0.2500 0.5000 0.1667 1 8.06039E-07 kpt; spin; max resid(k); each band:
4.34E-17 4.21E-15 2.53E-16 2.05E-16 5.41E-15 9.29E-16 5.22E-16 7.86E-17
8.06E-07
-0.0833 0.0000 0.0000 1 5.17447E-15 kpt; spin; max resid(k); each band:
1.75E-16 5.17E-15 4.22E-17 4.22E-17 5.02E-15 1.29E-16 6.99E-17 6.99E-17
1.03E-15
-0.2500 0.0000 0.0000 1 5.43027E-15 kpt; spin; max resid(k); each band:
1.54E-16 4.73E-15 2.42E-17 2.42E-17 5.43E-15 3.44E-16 3.96E-17 3.96E-17
1.05E-15
-0.4167 0.0000 0.0000 1 5.61944E-15 kpt; spin; max resid(k); each band:
9.94E-17 4.56E-15 7.80E-18 7.80E-18 5.62E-15 2.98E-16 1.66E-17 1.66E-17
1.23E-15
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
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 2.31000000000000 2.31000000000000 2.31000000000000
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= 8.730534697470 8.730534697470 8.730534697470 bohr
= 4.620000000000 4.620000000000 4.620000000000 angstroms
prteigrs : about to open file NaF_PAW.o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.03165 Average Vxc (hartree)= -0.36444
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 9, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-1.73213 -0.73457 -0.72009 -0.72000 -0.70517 -0.04759 -0.03379 -0.03368
0.22215
kpt# 2, nband= 9, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-1.73187 -0.74440 -0.72037 -0.72022 -0.69295 -0.07532 -0.03904 -0.03858
0.29033
kpt# 3, nband= 9, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-1.73197 -0.73835 -0.72055 -0.72049 -0.69982 -0.06159 -0.03766 -0.03735
0.26076
kpt# 4, nband= 9, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-1.73191 -0.74153 -0.72084 -0.72011 -0.69610 -0.06797 -0.04049 -0.03733
0.27686
kpt# 5, nband= 9, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-1.73169 -0.74888 -0.72054 -0.72039 -0.68683 -0.09042 -0.04301 -0.04124
0.35634
kpt# 6, nband= 9, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-1.73173 -0.74404 -0.72095 -0.72076 -0.69220 -0.08015 -0.04516 -0.04143
0.33159
kpt# 7, nband= 9, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-1.73169 -0.74644 -0.72114 -0.72048 -0.68927 -0.08496 -0.04641 -0.04149
0.34975
kpt# 8, nband= 9, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-1.73179 -0.73814 -0.72113 -0.72108 -0.69887 -0.07222 -0.04223 -0.04123
0.30888
kpt# 9, nband= 9, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-1.73175 -0.74117 -0.72145 -0.72075 -0.69524 -0.07512 -0.04561 -0.04144
0.32165
kpt# 10, nband= 9, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-1.73169 -0.74360 -0.72206 -0.72051 -0.69180 -0.07806 -0.05137 -0.04162
0.34465
kpt# 11, nband= 9, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-1.73178 -0.74675 -0.72064 -0.72013 -0.68979 -0.08259 -0.04169 -0.03921
0.31552
kpt# 12, nband= 9, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-1.73165 -0.74624 -0.72154 -0.72051 -0.68902 -0.08550 -0.04964 -0.04205
0.37246
kpt# 13, nband= 9, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-1.73162 -0.74069 -0.72227 -0.72111 -0.69457 -0.07893 -0.05311 -0.04375
0.37940
kpt# 14, nband= 9, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-1.73161 -0.74343 -0.72205 -0.72102 -0.69149 -0.08128 -0.05346 -0.04390
0.38824
kpt# 15, nband= 9, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-1.73163 -0.73406 -0.72193 -0.72156 -0.70236 -0.07759 -0.04622 -0.04442
0.36282
kpt# 16, nband= 9, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-1.73162 -0.73742 -0.72226 -0.72165 -0.69795 -0.07698 -0.05064 -0.04532
0.37277
kpt# 17, nband= 9, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-1.73160 -0.74016 -0.72268 -0.72161 -0.69419 -0.07571 -0.05669 -0.04610
0.38923
kpt# 18, nband= 9, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-1.73157 -0.73990 -0.72342 -0.72131 -0.69403 -0.07339 -0.06229 -0.04532
0.40798
kpt# 19, nband= 9, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-1.73205 -0.73856 -0.72034 -0.71984 -0.70046 -0.05700 -0.03620 -0.03441
0.24199
kpt# 20, nband= 9, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-1.73181 -0.74403 -0.72140 -0.72005 -0.69247 -0.07503 -0.04556 -0.03859
0.30603
kpt# 21, nband= 9, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-1.73163 -0.74321 -0.72279 -0.72059 -0.69140 -0.07768 -0.05772 -0.04248
0.37463
kpt# 22, nband= 9, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-1.73155 -0.73653 -0.72405 -0.72132 -0.69742 -0.07362 -0.06121 -0.04504
0.42387
kpt# 23, nband= 9, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-1.73154 -0.72792 -0.72350 -0.72183 -0.70732 -0.07920 -0.04858 -0.04618
0.41980
kpt# 24, nband= 9, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-1.73154 -0.73226 -0.72421 -0.72209 -0.70138 -0.07585 -0.05435 -0.04763
0.42547
kpt# 25, nband= 9, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-1.73154 -0.73584 -0.72370 -0.72276 -0.69701 -0.07019 -0.06126 -0.05021
0.43158
kpt# 26, nband= 9, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-1.73223 -0.72866 -0.71983 -0.71983 -0.71214 -0.03646 -0.03165 -0.03165
0.19939
kpt# 27, nband= 9, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-1.73198 -0.74182 -0.72003 -0.72003 -0.69668 -0.06588 -0.03598 -0.03598
0.25917
kpt# 28, nband= 9, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord)
-1.73174 -0.74905 -0.72025 -0.72025 -0.68711 -0.08924 -0.04020 -0.04020
0.33343
,Min el dens= 2.6927E-03 el/bohr^3 at reduced coord. 0.2600 0.2400 0.2400
, next min= 2.6927E-03 el/bohr^3 at reduced coord. 0.2400 0.2600 0.2400
,Max el dens= 3.3907E+00 el/bohr^3 at reduced coord. 0.0200 0.9800 0.9800
, next max= 3.3907E+00 el/bohr^3 at reduced coord. 0.9800 0.0200 0.9800
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.73856362947927E+01
Hartree energy = 2.32004898817902E+01
XC energy = -1.13466368933976E+01
Ewald energy = -4.19984822543602E+01
PspCore energy = 8.20417321746206E-01
Loc. psp. energy= -8.04303235913204E+01
Spherical terms = 9.84135277386300E+00
>>>>>>>>> Etotal= -7.25275464668860E+01
"Double-counting" decomposition of free energy:
Band energy = -9.55317540809127E+00
Ewald energy = -4.19984822543602E+01
PspCore energy = 8.20417321746206E-01
Dble-C XC-energy= -1.96411796029935E+01
Spherical terms = -2.15512590266331E+00
>>>> Etotal (DC)= -7.25275458463620E+01
>Total energy in eV = -1.97357495375205E+03
>Total DC energy in eV = -1.97357493686674E+03
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64357642E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.64357642E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.64357642E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8356E+00 GPa]
- sigma(1 1)= 4.83556813E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.83556813E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.83556813E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.3652673 4.3652673 G(1)= -0.1145405 0.1145405 0.1145405
R(2)= 4.3652673 0.0000000 4.3652673 G(2)= 0.1145405 -0.1145405 0.1145405
R(3)= 4.3652673 4.3652673 0.0000000 G(3)= 0.1145405 0.1145405 -0.1145405
Unit cell volume ucvol= 1.6636522E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 40.000 => boxcut(ratio)= 2.04824
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 80.000 => boxcut(ratio)= 2.01237
--------------------------------------------------------------------------------
P newkpt: treating 9 bands with npw= 2009 for ikpt= 1 by node 0
P newkpt: treating 9 bands with npw= 2003 for ikpt= 2 by node 0
P newkpt: treating 9 bands with npw= 2004 for ikpt= 3 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 4 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 5 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 6 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 7 by node 0
P newkpt: treating 9 bands with npw= 2013 for ikpt= 8 by node 0
P newkpt: treating 9 bands with npw= 2011 for ikpt= 9 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 10 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 11 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 12 by node 0
P newkpt: treating 9 bands with npw= 2013 for ikpt= 13 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 14 by node 0
P newkpt: treating 9 bands with npw= 2011 for ikpt= 15 by node 0
P newkpt: treating 9 bands with npw= 2000 for ikpt= 16 by node 0
P newkpt: treating 9 bands with npw= 2013 for ikpt= 17 by node 0
P newkpt: treating 9 bands with npw= 2008 for ikpt= 18 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 19 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 20 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 21 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 22 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 23 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 24 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 25 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 26 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 27 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 28 by node 0
P newkpt: treating 9 bands with npw= 2003 for ikpt= 29 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 30 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 31 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 32 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 33 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 34 by node 0
P newkpt: treating 9 bands with npw= 2019 for ikpt= 35 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 36 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 37 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 38 by node 0
P newkpt: treating 9 bands with npw= 2018 for ikpt= 39 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 40 by node 0
P newkpt: treating 9 bands with npw= 2005 for ikpt= 41 by node 0
P newkpt: treating 9 bands with npw= 2005 for ikpt= 42 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 43 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 44 by node 0
P newkpt: treating 9 bands with npw= 2005 for ikpt= 45 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 46 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 47 by node 0
P newkpt: treating 9 bands with npw= 2004 for ikpt= 48 by node 0
P newkpt: treating 9 bands with npw= 2011 for ikpt= 49 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 2009.759 2009.754
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -76.530663012541 -7.653E+01 1.122E-01 9.430E+03 1.910E-02 1.910E-02
ETOT 2 -73.536763746706 2.994E+00 2.333E-01 1.198E+03 2.564E-02 6.538E-03
ETOT 3 -72.559760481122 9.770E-01 4.415E-02 3.933E+01 4.891E-03 1.647E-03
ETOT 4 -72.529057881648 3.070E-02 4.611E-03 7.544E+00 2.083E-03 4.359E-04
ETOT 5 -72.529180491731 -1.226E-04 1.784E-02 2.366E+00 4.762E-04 9.121E-04
ETOT 6 -72.527528423463 1.652E-03 6.655E-04 2.165E-02 4.112E-04 5.009E-04
ETOT 7 -72.527549060657 -2.064E-05 8.102E-04 1.244E-02 3.114E-05 4.698E-04
ETOT 8 -72.527542180724 6.880E-06 5.482E-05 2.289E-03 3.337E-05 5.031E-04
ETOT 9 -72.527541625849 5.549E-07 1.682E-04 8.304E-05 2.426E-05 5.274E-04
ETOT 10 -72.527541638264 -1.241E-08 1.122E-05 1.791E-06 2.413E-06 5.298E-04
ETOT 11 -72.527541638289 -2.558E-11 5.023E-05 4.067E-07 2.388E-06 5.274E-04
ETOT 12 -72.527541638078 2.110E-10 4.406E-06 1.797E-08 5.030E-07 5.279E-04
ETOT 13 -72.527541638077 1.521E-12 1.421E-05 8.652E-09 1.926E-07 5.281E-04
ETOT 14 -72.527541638074 2.927E-12 1.855E-06 2.720E-09 4.271E-08 5.281E-04
ETOT 15 -72.527541638073 1.208E-12 4.010E-06 1.808E-10 4.407E-08 5.280E-04
ETOT 16 -72.527541638072 2.416E-13 7.779E-07 9.155E-12 1.821E-08 5.281E-04
ETOT 17 -72.527541638072 2.558E-13 1.132E-06 1.345E-13 6.915E-10 5.281E-04
At SCF step 17, etot is converged :
for the second time, diff in etot= 2.558E-13 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01909 0.01909 0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.149516805E-03
Expectation value phase -4.528251742E-07
Ionic phase -5.103086469E-01
Total phase -5.011595830E-01
Remapping in [-1,1] -5.011595830E-01
Polarization -1.518426301E-02 (a.u. of charge)/bohr^2
Polarization -8.687640026E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01909 -0.01909 0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -9.149516805E-03
Expectation value phase 4.528251742E-07
Ionic phase -4.896913531E-01
Total phase -4.988404170E-01
Remapping in [-1,1] -4.988404170E-01
Polarization -1.511399632E-02 (a.u. of charge)/bohr^2
Polarization -8.647437106E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01909 0.01909 -0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -9.149516805E-03
Expectation value phase 4.528251742E-07
Ionic phase -4.896913531E-01
Total phase -4.988404170E-01
Remapping in [-1,1] -4.988404170E-01
Polarization -1.511399632E-02 (a.u. of charge)/bohr^2
Polarization -8.647437106E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: -0.480149483E-03 0.417088015E-19 0.166835206E-18
Expectation value: 0.237634159E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.256980838E-01 -0.262390623E-01 -0.262390623E-01
Total: -0.261782095E-01 -0.262390623E-01 -0.262390623E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: -0.274716386E-01 0.238635917E-17 0.954543669E-17
Expectation value: 0.135961820E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.147030976E+01 -0.150126172E+01 -0.150126172E+01
Total: -0.149778004E+01 -0.150126172E+01 -0.150126172E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64862573E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.64317954E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.64317954E-04 sigma(2 1)= 0.00000000E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 2.847725567925103
Compensation charge over fine fft grid = 2.847759385464725
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.45439 -0.26204 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
-0.26204 0.04764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440 0.00000 0.00000
0.00000 0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440 0.00000
0.00001 0.00000 0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440
0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607 0.00000 0.00000
0.00000 0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607 0.00000
0.00000 0.00000 0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607
Atom # 2
0.76585 -1.69419 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005
-1.69419 3.82822 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010
0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151 0.00000 0.00000
0.00000 0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151 0.00000
0.00001 -0.00001 0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151
0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295 0.00000 0.00000
0.00000 0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295 0.00000
-0.00005 0.00010 0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295
Augmentation waves occupancies Rhoij:
Atom # 1
1.97803 -0.06871 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00025
-0.06871 0.36858 0.00000 0.00000 -0.00024 0.00000 0.00000 0.00325
0.00000 0.00000 1.98962 0.00000 0.00000 -0.03398 0.00000 0.00000
0.00000 0.00000 0.00000 1.98962 0.00000 0.00000 -0.03398 0.00000
-0.00003 -0.00024 0.00000 0.00000 1.98962 0.00000 0.00000 -0.03398
0.00000 0.00000 -0.03398 0.00000 0.00000 0.67275 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03398 0.00000 0.00000 0.67275 0.00000
-0.00025 0.00325 0.00000 0.00000 -0.03398 0.00000 0.00000 0.67286
Atom # 2
2.02008 0.02753 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00001
0.02753 0.00061 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000
0.00000 0.00000 2.00033 0.00000 0.00000 0.01804 0.00000 0.00000
0.00000 0.00000 0.00000 2.00033 0.00000 0.00000 0.01804 0.00000
-0.00015 -0.00003 0.00000 0.00000 2.00033 0.00000 0.00000 0.01804
0.00000 0.00000 0.01804 0.00000 0.00000 0.00018 0.00000 0.00000
0.00000 0.00000 0.00000 0.01804 0.00000 0.00000 0.00018 0.00000
-0.00001 0.00000 0.00000 0.00000 0.01804 0.00000 0.00000 0.00018
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.9119E-09; max= 1.1324E-06
-0.0833 -0.1667 0.0000 1 1.35531E-15 kpt; spin; max resid(k); each band:
6.13E-17 1.29E-15 1.59E-17 1.41E-17 1.36E-15 3.96E-17 2.75E-17 2.35E-17
2.52E-16
-0.0833 -0.3333 0.0000 1 1.43968E-15 kpt; spin; max resid(k); each band:
5.02E-17 1.26E-15 1.13E-17 6.55E-18 1.44E-15 7.06E-17 1.34E-17 1.90E-17
2.62E-16
-0.1667 -0.2500 0.0000 1 1.41077E-15 kpt; spin; max resid(k); each band:
5.68E-17 1.25E-15 2.42E-17 2.17E-17 1.41E-15 7.07E-17 3.38E-17 3.61E-17
2.49E-16
-0.0833 -0.2500 0.0833 1 1.42833E-15 kpt; spin; max resid(k); each band:
5.37E-17 1.25E-15 2.81E-17 6.68E-18 1.43E-15 7.78E-17 4.13E-17 1.24E-17
2.48E-16
-0.2500 -0.0833 0.0833 1 1.42835E-15 kpt; spin; max resid(k); each band:
5.37E-17 1.25E-15 2.80E-17 6.70E-18 1.43E-15 7.79E-17 4.13E-17 1.24E-17
2.48E-16
-0.0833 0.5000 0.0000 1 1.49877E-15 kpt; spin; max resid(k); each band:
2.60E-17 1.26E-15 5.97E-18 4.27E-18 1.50E-15 4.58E-17 2.01E-17 5.20E-18
5.60E-16
-0.1667 -0.4167 0.0000 1 1.45984E-15 kpt; spin; max resid(k); each band:
4.27E-17 1.23E-15 1.52E-17 1.75E-17 1.46E-15 1.04E-16 4.16E-17 2.73E-17
2.58E-16
-0.0833 -0.4167 0.0833 1 1.46970E-15 kpt; spin; max resid(k); each band:
3.43E-17 1.24E-15 1.99E-17 6.37E-18 1.47E-15 7.69E-17 4.97E-17 9.41E-18
4.08E-16
-0.2500 -0.3333 0.0000 1 1.44986E-15 kpt; spin; max resid(k); each band:
5.14E-17 1.19E-15 2.96E-17 3.10E-17 1.45E-15 1.32E-16 4.78E-17 4.67E-17
2.49E-16
-0.1667 -0.3333 0.0833 1 1.45602E-15 kpt; spin; max resid(k); each band:
4.73E-17 1.21E-15 3.54E-17 1.53E-17 1.46E-15 1.23E-16 5.58E-17 2.77E-17
2.93E-16
-0.0833 -0.3333 0.1667 1 1.46262E-15 kpt; spin; max resid(k); each band:
4.01E-17 1.23E-15 4.51E-17 7.40E-18 1.46E-15 1.11E-16 7.37E-17 9.95E-18
4.05E-16
-0.3333 -0.1667 0.0833 1 1.45605E-15 kpt; spin; max resid(k); each band:
4.73E-17 1.21E-15 3.54E-17 1.53E-17 1.46E-15 1.23E-16 5.58E-17 2.77E-17
2.85E-16
-0.4167 -0.0833 0.0833 1 1.46972E-15 kpt; spin; max resid(k); each band:
3.43E-17 1.24E-15 1.99E-17 6.38E-18 1.47E-15 7.69E-17 4.97E-17 9.42E-18
4.09E-16
-0.3333 -0.0833 0.1667 1 1.46267E-15 kpt; spin; max resid(k); each band:
4.01E-17 1.23E-15 4.51E-17 7.41E-18 1.46E-15 1.11E-16 7.36E-17 9.95E-18
3.91E-16
-0.0833 0.3333 0.0000 1 1.45435E-15 kpt; spin; max resid(k); each band:
4.36E-17 1.26E-15 1.43E-17 1.59E-18 1.45E-15 6.86E-17 2.57E-17 1.26E-18
5.34E-16
-0.1667 0.4167 0.0000 1 1.49126E-15 kpt; spin; max resid(k); each band:
2.36E-17 1.25E-15 2.73E-17 6.09E-18 1.49E-15 5.38E-17 7.26E-17 9.28E-18
1.32E-15
-0.0833 0.4167 0.0833 1 1.46972E-15 kpt; spin; max resid(k); each band:
3.43E-17 1.24E-15 1.99E-17 6.37E-18 1.47E-15 7.70E-17 4.98E-17 9.42E-18
4.47E-16
-0.2500 0.5000 0.0000 1 1.46505E-15 kpt; spin; max resid(k); each band:
3.35E-17 1.18E-15 4.10E-17 2.23E-17 1.47E-15 1.53E-16 8.12E-17 3.53E-17
2.96E-16
-0.1667 0.5000 0.0833 1 9.72307E-15 kpt; spin; max resid(k); each band:
2.16E-17 1.22E-15 3.56E-17 1.88E-17 1.49E-15 7.51E-17 1.06E-16 2.09E-17
9.72E-15
-0.0833 0.5000 0.1667 1 3.02988E-15 kpt; spin; max resid(k); each band:
2.16E-17 1.22E-15 3.56E-17 1.88E-17 1.49E-15 7.51E-17 1.06E-16 2.09E-17
3.03E-15
-0.3333 -0.4167 0.0000 1 1.42079E-15 kpt; spin; max resid(k); each band:
4.62E-17 1.04E-15 4.78E-17 3.76E-17 1.42E-15 2.04E-16 5.90E-17 6.02E-17
2.64E-16
-0.2500 -0.4167 0.0833 1 1.45527E-15 kpt; spin; max resid(k); each band:
4.06E-17 1.13E-15 4.72E-17 3.90E-17 1.46E-15 1.93E-16 6.86E-17 4.13E-17
2.95E-16
-0.1667 -0.4167 0.1667 1 1.46402E-15 kpt; spin; max resid(k); each band:
3.11E-17 1.18E-15 5.31E-17 3.58E-17 1.46E-15 1.58E-16 9.92E-17 2.51E-17
8.11E-16
-0.0833 -0.4167 0.2500 1 4.17502E-15 kpt; spin; max resid(k); each band:
2.00E-17 1.19E-15 6.57E-17 2.72E-17 1.47E-15 1.12E-16 1.41E-16 2.76E-17
4.18E-15
-0.4167 -0.2500 0.0833 1 1.45532E-15 kpt; spin; max resid(k); each band:
4.06E-17 1.13E-15 4.72E-17 3.90E-17 1.46E-15 1.93E-16 6.85E-17 4.13E-17
3.01E-16
0.5000 -0.1667 0.0833 1 1.83885E-14 kpt; spin; max resid(k); each band:
2.16E-17 1.22E-15 3.56E-17 1.88E-17 1.49E-15 7.51E-17 1.06E-16 2.09E-17
1.84E-14
-0.4167 -0.1667 0.1667 1 1.74088E-15 kpt; spin; max resid(k); each band:
3.11E-17 1.18E-15 5.31E-17 3.58E-17 1.46E-15 1.58E-16 9.91E-17 2.51E-17
1.74E-15
-0.4167 -0.0833 0.2500 1 1.46549E-15 kpt; spin; max resid(k); each band:
2.00E-17 1.19E-15 6.57E-17 2.72E-17 1.47E-15 1.12E-16 1.41E-16 2.76E-17
5.89E-16
-0.0833 0.1667 0.0000 1 1.39153E-15 kpt; spin; max resid(k); each band:
5.86E-17 1.27E-15 2.15E-17 6.54E-18 1.39E-15 5.17E-17 3.13E-17 1.14E-17
2.42E-16
-0.1667 0.2500 0.0000 1 1.44772E-15 kpt; spin; max resid(k); each band:
4.78E-17 1.25E-15 3.58E-17 1.37E-18 1.45E-15 8.29E-17 5.46E-17 1.02E-18
2.84E-16
-0.0833 0.2500 0.0833 1 1.42837E-15 kpt; spin; max resid(k); each band:
5.37E-17 1.25E-15 2.80E-17 6.69E-18 1.43E-15 7.80E-17 4.13E-17 1.24E-17
2.47E-16
-0.2500 0.3333 0.0000 1 1.46817E-15 kpt; spin; max resid(k); each band:
3.06E-17 1.22E-15 5.60E-17 7.35E-18 1.47E-15 1.13E-16 9.90E-17 1.21E-17
4.80E-16
-0.1667 0.3333 0.0833 1 1.46267E-15 kpt; spin; max resid(k); each band:
4.01E-17 1.23E-15 4.51E-17 7.40E-18 1.46E-15 1.11E-16 7.37E-17 9.96E-18
4.23E-16
-0.0833 0.3333 0.1667 1 1.45607E-15 kpt; spin; max resid(k); each band:
4.73E-17 1.21E-15 3.54E-17 1.53E-17 1.46E-15 1.23E-16 5.58E-17 2.77E-17
2.93E-16
-0.3333 0.4167 0.0000 1 2.95126E-08 kpt; spin; max resid(k); each band:
1.27E-17 1.14E-15 8.21E-17 2.53E-17 1.46E-15 1.42E-16 1.26E-16 3.98E-17
2.95E-08
-0.2500 0.4167 0.0833 1 4.29950E-15 kpt; spin; max resid(k); each band:
2.00E-17 1.19E-15 6.57E-17 2.72E-17 1.47E-15 1.12E-16 1.41E-16 2.76E-17
4.30E-15
-0.1667 0.4167 0.1667 1 1.46407E-15 kpt; spin; max resid(k); each band:
3.11E-17 1.18E-15 5.31E-17 3.58E-17 1.46E-15 1.58E-16 9.92E-17 2.51E-17
5.80E-16
-0.0833 0.4167 0.2500 1 1.45533E-15 kpt; spin; max resid(k); each band:
4.06E-17 1.13E-15 4.72E-17 3.90E-17 1.46E-15 1.93E-16 6.86E-17 4.13E-17
3.80E-16
-0.4167 0.5000 0.0000 1 2.20358E-12 kpt; spin; max resid(k); each band:
3.70E-17 6.60E-16 1.75E-16 4.13E-17 1.18E-15 2.68E-16 6.68E-17 6.85E-17
2.20E-12
-0.3333 0.5000 0.0833 1 4.48532E-10 kpt; spin; max resid(k); each band:
2.66E-17 1.02E-15 1.13E-16 4.79E-17 1.41E-15 2.52E-16 6.83E-17 4.85E-17
4.49E-10
-0.2500 0.5000 0.1667 1 8.89005E-07 kpt; spin; max resid(k); each band:
1.56E-17 1.13E-15 8.71E-17 6.81E-17 1.44E-15 2.03E-16 1.33E-16 2.65E-17
8.89E-07
-0.1667 0.5000 0.2500 1 1.13243E-06 kpt; spin; max resid(k); each band:
1.55E-17 1.13E-15 8.67E-17 6.84E-17 1.44E-15 2.02E-16 1.35E-16 2.65E-17
1.13E-06
-0.0833 0.5000 0.3333 1 9.04997E-10 kpt; spin; max resid(k); each band:
2.66E-17 1.02E-15 1.13E-16 4.79E-17 1.41E-15 2.53E-16 6.83E-17 4.85E-17
9.05E-10
0.5000 -0.3333 0.0833 1 3.80376E-09 kpt; spin; max resid(k); each band:
2.66E-17 1.02E-15 1.13E-16 4.79E-17 1.41E-15 2.52E-16 6.83E-17 4.85E-17
3.80E-09
0.5000 -0.2500 0.1667 1 7.13606E-07 kpt; spin; max resid(k); each band:
1.54E-17 1.13E-15 8.66E-17 6.84E-17 1.44E-15 2.02E-16 1.35E-16 2.65E-17
7.14E-07
-0.0833 0.0000 0.0000 1 1.32693E-15 kpt; spin; max resid(k); each band:
6.39E-17 1.33E-15 1.35E-17 1.35E-17 1.29E-15 3.09E-17 2.30E-17 2.31E-17
2.09E-16
-0.0833 0.0833 0.0833 1 1.35534E-15 kpt; spin; max resid(k); each band:
6.13E-17 1.29E-15 1.58E-17 1.41E-17 1.36E-15 3.96E-17 2.75E-17 2.35E-17
2.52E-16
-0.0833 0.1667 0.1667 1 1.41081E-15 kpt; spin; max resid(k); each band:
5.68E-17 1.25E-15 2.42E-17 2.17E-17 1.41E-15 7.08E-17 3.38E-17 3.60E-17
2.51E-16
-0.0833 0.2500 0.2500 1 1.44992E-15 kpt; spin; max resid(k); each band:
5.14E-17 1.19E-15 2.96E-17 3.10E-17 1.45E-15 1.32E-16 4.78E-17 4.66E-17
2.51E-16
-0.0833 0.3333 0.3333 1 1.42086E-15 kpt; spin; max resid(k); each band:
4.62E-17 1.04E-15 4.78E-17 3.75E-17 1.42E-15 2.05E-16 5.90E-17 6.02E-17
2.58E-16
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
-0.001145405218 0.001145405218 0.001145405218
0.500000000004 0.499999999996 0.499999999996
rms dE/dt= 2.2073E-03; max dE/dt= 3.7174E-03; dE/dt below (all hartree)
1 0.000000000000 0.003717420144 0.003717420144
2 0.000000000000 -0.000892796649 -0.000892796649
cartesian coordinates (angstrom) at end:
1 0.00529177210800 0.00000000000000 0.00000000000000
2 2.30999999998138 2.31000000000000 2.31000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00052805663723 0.00000000000000 0.00000000000000
2 0.00052805663723 0.00000000000000 0.00000000000000
frms,max,avg= 3.0487364E-04 5.2805664E-04 -3.235E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.02715376229390 0.00000000000000 0.00000000000000
2 0.02715376229390 0.00000000000000 0.00000000000000
frms,max,avg= 1.5677232E-02 2.7153762E-02 -1.664E-02 0.000E+00 0.000E+00 e/A
length scales= 8.730534697470 8.730534697470 8.730534697470 bohr
= 4.620000000000 4.620000000000 4.620000000000 angstroms
prteigrs : about to open file NaF_PAW.o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.03165 Average Vxc (hartree)= -0.36444
Eigenvalues (hartree) for nkpt= 63 k points:
kpt# 1, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-1.73213 -0.73457 -0.72009 -0.72000 -0.70517 -0.04759 -0.03379 -0.03368
0.22215
kpt# 2, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-1.73187 -0.74440 -0.72037 -0.72022 -0.69295 -0.07532 -0.03904 -0.03858
0.29033
kpt# 3, nband= 9, wtk= 0.01852, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-1.73197 -0.73835 -0.72055 -0.72049 -0.69982 -0.06159 -0.03766 -0.03735
0.26076
kpt# 4, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-1.73191 -0.74153 -0.72084 -0.72011 -0.69610 -0.06797 -0.04049 -0.03733
0.27686
kpt# 5, nband= 9, wtk= 0.01852, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-1.73191 -0.74153 -0.72084 -0.72011 -0.69610 -0.06797 -0.04049 -0.03733
0.27686
kpt# 6, nband= 9, wtk= 0.01852, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-1.73169 -0.74888 -0.72054 -0.72039 -0.68683 -0.09042 -0.04301 -0.04124
0.35634
kpt# 7, nband= 9, wtk= 0.01852, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-1.73173 -0.74404 -0.72095 -0.72076 -0.69220 -0.08015 -0.04516 -0.04143
0.33159
kpt# 8, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-1.73169 -0.74644 -0.72113 -0.72048 -0.68927 -0.08496 -0.04641 -0.04149
0.34975
kpt# 9, nband= 9, wtk= 0.01852, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-1.73179 -0.73814 -0.72113 -0.72108 -0.69887 -0.07222 -0.04223 -0.04123
0.30888
kpt# 10, nband= 9, wtk= 0.01852, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-1.73175 -0.74117 -0.72145 -0.72075 -0.69523 -0.07512 -0.04561 -0.04144
0.32165
kpt# 11, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-1.73169 -0.74360 -0.72206 -0.72051 -0.69180 -0.07806 -0.05137 -0.04162
0.34465
kpt# 12, nband= 9, wtk= 0.01852, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-1.73175 -0.74117 -0.72145 -0.72075 -0.69523 -0.07512 -0.04561 -0.04144
0.32165
kpt# 13, nband= 9, wtk= 0.01852, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
-1.73169 -0.74644 -0.72113 -0.72048 -0.68927 -0.08496 -0.04641 -0.04149
0.34974
kpt# 14, nband= 9, wtk= 0.01852, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-1.73169 -0.74360 -0.72206 -0.72051 -0.69180 -0.07806 -0.05137 -0.04162
0.34465
kpt# 15, nband= 9, wtk= 0.01852, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-1.73178 -0.74675 -0.72064 -0.72013 -0.68979 -0.08259 -0.04169 -0.03921
0.31552
kpt# 16, nband= 9, wtk= 0.01852, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-1.73165 -0.74624 -0.72154 -0.72051 -0.68902 -0.08550 -0.04964 -0.04205
0.37246
kpt# 17, nband= 9, wtk= 0.01852, kpt= -0.0833 0.4167 0.0833 (reduced coord)
-1.73169 -0.74644 -0.72113 -0.72048 -0.68927 -0.08496 -0.04641 -0.04149
0.34974
kpt# 18, nband= 9, wtk= 0.01852, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-1.73162 -0.74069 -0.72227 -0.72111 -0.69456 -0.07893 -0.05311 -0.04375
0.37940
kpt# 19, nband= 9, wtk= 0.01852, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-1.73161 -0.74343 -0.72205 -0.72102 -0.69149 -0.08128 -0.05346 -0.04390
0.38824
kpt# 20, nband= 9, wtk= 0.01852, kpt= -0.0833 0.5000 0.1667 (reduced coord)
-1.73161 -0.74343 -0.72205 -0.72102 -0.69149 -0.08128 -0.05346 -0.04390
0.38823
kpt# 21, nband= 9, wtk= 0.01852, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-1.73163 -0.73406 -0.72193 -0.72156 -0.70235 -0.07759 -0.04622 -0.04442
0.36282
kpt# 22, nband= 9, wtk= 0.01852, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-1.73162 -0.73742 -0.72226 -0.72165 -0.69795 -0.07698 -0.05064 -0.04532
0.37277
kpt# 23, nband= 9, wtk= 0.01852, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-1.73160 -0.74016 -0.72268 -0.72161 -0.69419 -0.07571 -0.05669 -0.04610
0.38923
kpt# 24, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-1.73157 -0.73990 -0.72342 -0.72131 -0.69403 -0.07339 -0.06229 -0.04532
0.40798
kpt# 25, nband= 9, wtk= 0.01852, kpt= -0.4167 -0.2500 0.0833 (reduced coord)
-1.73162 -0.73742 -0.72226 -0.72165 -0.69795 -0.07698 -0.05064 -0.04532
0.37277
kpt# 26, nband= 9, wtk= 0.01852, kpt= 0.5000 -0.1667 0.0833 (reduced coord)
-1.73161 -0.74343 -0.72205 -0.72102 -0.69149 -0.08128 -0.05346 -0.04390
0.38824
kpt# 27, nband= 9, wtk= 0.01852, kpt= -0.4167 -0.1667 0.1667 (reduced coord)
-1.73160 -0.74016 -0.72268 -0.72161 -0.69419 -0.07571 -0.05669 -0.04610
0.38923
kpt# 28, nband= 9, wtk= 0.01852, kpt= -0.4167 -0.0833 0.2500 (reduced coord)
-1.73157 -0.73990 -0.72342 -0.72131 -0.69403 -0.07339 -0.06229 -0.04532
0.40798
kpt# 29, nband= 9, wtk= 0.01852, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-1.73205 -0.73856 -0.72034 -0.71984 -0.70046 -0.05700 -0.03620 -0.03441
0.24199
kpt# 30, nband= 9, wtk= 0.01852, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-1.73181 -0.74403 -0.72140 -0.72005 -0.69247 -0.07503 -0.04556 -0.03859
0.30603
kpt# 31, nband= 9, wtk= 0.01852, kpt= -0.0833 0.2500 0.0833 (reduced coord)
-1.73191 -0.74153 -0.72084 -0.72011 -0.69610 -0.06797 -0.04049 -0.03733
0.27685
kpt# 32, nband= 9, wtk= 0.01852, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-1.73163 -0.74321 -0.72279 -0.72059 -0.69140 -0.07768 -0.05772 -0.04248
0.37463
kpt# 33, nband= 9, wtk= 0.01852, kpt= -0.1667 0.3333 0.0833 (reduced coord)
-1.73169 -0.74360 -0.72206 -0.72051 -0.69180 -0.07806 -0.05137 -0.04162
0.34465
kpt# 34, nband= 9, wtk= 0.01852, kpt= -0.0833 0.3333 0.1667 (reduced coord)
-1.73175 -0.74117 -0.72145 -0.72075 -0.69523 -0.07512 -0.04561 -0.04144
0.32165
kpt# 35, nband= 9, wtk= 0.01852, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-1.73155 -0.73653 -0.72405 -0.72132 -0.69742 -0.07362 -0.06121 -0.04504
0.42387
kpt# 36, nband= 9, wtk= 0.01852, kpt= -0.2500 0.4167 0.0833 (reduced coord)
-1.73157 -0.73990 -0.72342 -0.72131 -0.69403 -0.07339 -0.06229 -0.04532
0.40798
kpt# 37, nband= 9, wtk= 0.01852, kpt= -0.1667 0.4167 0.1667 (reduced coord)
-1.73160 -0.74016 -0.72268 -0.72161 -0.69419 -0.07571 -0.05669 -0.04610
0.38923
kpt# 38, nband= 9, wtk= 0.01852, kpt= -0.0833 0.4167 0.2500 (reduced coord)
-1.73162 -0.73742 -0.72226 -0.72165 -0.69795 -0.07698 -0.05064 -0.04532
0.37276
kpt# 39, nband= 9, wtk= 0.01852, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-1.73154 -0.72792 -0.72350 -0.72183 -0.70732 -0.07920 -0.04858 -0.04619
0.41980
kpt# 40, nband= 9, wtk= 0.01852, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-1.73154 -0.73226 -0.72421 -0.72209 -0.70138 -0.07585 -0.05435 -0.04763
0.42547
kpt# 41, nband= 9, wtk= 0.01852, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-1.73154 -0.73584 -0.72370 -0.72276 -0.69701 -0.07019 -0.06126 -0.05021
0.43158
kpt# 42, nband= 9, wtk= 0.01852, kpt= -0.1667 0.5000 0.2500 (reduced coord)
-1.73154 -0.73584 -0.72370 -0.72276 -0.69701 -0.07019 -0.06126 -0.05021
0.43157
kpt# 43, nband= 9, wtk= 0.01852, kpt= -0.0833 0.5000 0.3333 (reduced coord)
-1.73154 -0.73226 -0.72421 -0.72209 -0.70138 -0.07585 -0.05435 -0.04763
0.42547
kpt# 44, nband= 9, wtk= 0.01852, kpt= 0.5000 -0.3333 0.0833 (reduced coord)
-1.73154 -0.73226 -0.72421 -0.72209 -0.70138 -0.07585 -0.05435 -0.04763
0.42547
kpt# 45, nband= 9, wtk= 0.01852, kpt= 0.5000 -0.2500 0.1667 (reduced coord)
-1.73154 -0.73584 -0.72370 -0.72276 -0.69701 -0.07019 -0.06126 -0.05021
0.43158
kpt# 46, nband= 9, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-1.73223 -0.72866 -0.71983 -0.71983 -0.71214 -0.03646 -0.03165 -0.03165
0.19939
kpt# 47, nband= 9, wtk= 0.00926, kpt= -0.0833 0.0833 0.0833 (reduced coord)
-1.73213 -0.73457 -0.72009 -0.72000 -0.70517 -0.04759 -0.03379 -0.03368
0.22215
kpt# 48, nband= 9, wtk= 0.00926, kpt= -0.0833 0.1667 0.1667 (reduced coord)
-1.73197 -0.73835 -0.72055 -0.72049 -0.69982 -0.06159 -0.03766 -0.03735
0.26076
kpt# 49, nband= 9, wtk= 0.00926, kpt= -0.0833 0.2500 0.2500 (reduced coord)
-1.73179 -0.73814 -0.72113 -0.72108 -0.69887 -0.07222 -0.04223 -0.04123
0.30888
kpt# 50, nband= 9, wtk= 0.00926, kpt= -0.0833 0.3333 0.3333 (reduced coord)
-1.73163 -0.73406 -0.72193 -0.72156 -0.70235 -0.07759 -0.04622 -0.04442
0.36282
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.6926E-03 el/bohr^3 at reduced coord. 0.2400 0.2600 0.2600
, next min= 2.6926E-03 el/bohr^3 at reduced coord. 0.7400 0.7600 0.7600
,Max el dens= 3.3909E+00 el/bohr^3 at reduced coord. 0.9800 0.0200 0.0200
, next max= 3.3907E+00 el/bohr^3 at reduced coord. 0.9800 0.0200 0.9800
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.73856450406086E+01
Hartree energy = 2.32005658720346E+01
XC energy = -1.13466376397783E+01
Ewald energy = -4.19984029414463E+01
PspCore energy = 8.20417321746206E-01
Loc. psp. energy= -8.04304818381488E+01
Spherical terms = 9.84135253517571E+00
>>>>>>>>> Etotal= -7.25275416498084E+01
"Double-counting" decomposition of free energy:
Band energy = -9.55317449863657E+00
Ewald energy = -4.19984029414463E+01
PspCore energy = 8.20417321746206E-01
Dble-C XC-energy= -1.96412553459848E+01
Spherical terms = -2.15512617375073E+00
>>>> Etotal (DC)= -7.25275416380722E+01
>Total energy in eV = -1.97357482267270E+03
>Total DC energy in eV = -1.97357482235334E+03
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64862573E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.64317954E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.64317954E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8397E+00 GPa]
- sigma(1 1)= 4.85042372E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.83440049E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.83440049E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.3652673 4.3652673 G(1)= -0.1145405 0.1145405 0.1145405
R(2)= 4.3652673 0.0000000 4.3652673 G(2)= 0.1145405 -0.1145405 0.1145405
R(3)= 4.3652673 4.3652673 0.0000000 G(3)= 0.1145405 0.1145405 -0.1145405
Unit cell volume ucvol= 1.6636522E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 40.000 => boxcut(ratio)= 2.04824
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 80.000 => boxcut(ratio)= 2.01237
--------------------------------------------------------------------------------
P newkpt: treating 9 bands with npw= 2009 for ikpt= 1 by node 0
P newkpt: treating 9 bands with npw= 2003 for ikpt= 2 by node 0
P newkpt: treating 9 bands with npw= 2004 for ikpt= 3 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 4 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 5 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 6 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 7 by node 0
P newkpt: treating 9 bands with npw= 2013 for ikpt= 8 by node 0
P newkpt: treating 9 bands with npw= 2011 for ikpt= 9 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 10 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 11 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 12 by node 0
P newkpt: treating 9 bands with npw= 2013 for ikpt= 13 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 14 by node 0
P newkpt: treating 9 bands with npw= 2011 for ikpt= 15 by node 0
P newkpt: treating 9 bands with npw= 2000 for ikpt= 16 by node 0
P newkpt: treating 9 bands with npw= 2013 for ikpt= 17 by node 0
P newkpt: treating 9 bands with npw= 2008 for ikpt= 18 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 19 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 20 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 21 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 22 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 23 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 24 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 25 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 26 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 27 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 28 by node 0
P newkpt: treating 9 bands with npw= 2003 for ikpt= 29 by node 0
P newkpt: treating 9 bands with npw= 2006 for ikpt= 30 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 31 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 32 by node 0
P newkpt: treating 9 bands with npw= 2007 for ikpt= 33 by node 0
P newkpt: treating 9 bands with npw= 2012 for ikpt= 34 by node 0
P newkpt: treating 9 bands with npw= 2019 for ikpt= 35 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 36 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 37 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 38 by node 0
P newkpt: treating 9 bands with npw= 2018 for ikpt= 39 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 40 by node 0
P newkpt: treating 9 bands with npw= 2005 for ikpt= 41 by node 0
P newkpt: treating 9 bands with npw= 2005 for ikpt= 42 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 43 by node 0
P newkpt: treating 9 bands with npw= 2010 for ikpt= 44 by node 0
P newkpt: treating 9 bands with npw= 2005 for ikpt= 45 by node 0
P newkpt: treating 9 bands with npw= 2016 for ikpt= 46 by node 0
P newkpt: treating 9 bands with npw= 2009 for ikpt= 47 by node 0
P newkpt: treating 9 bands with npw= 2004 for ikpt= 48 by node 0
P newkpt: treating 9 bands with npw= 2011 for ikpt= 49 by node 0
P newkpt: treating 9 bands with npw= 2014 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 2009.759 2009.754
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -76.530603444727 -7.653E+01 1.119E-01 9.430E+03 8.152E-03 8.152E-03
ETOT 2 -73.535531332645 2.995E+00 3.069E-01 1.199E+03 1.547E-02 7.318E-03
ETOT 3 -72.559869364606 9.757E-01 4.379E-02 3.942E+01 5.510E-03 1.808E-03
ETOT 4 -72.529094868643 3.077E-02 4.297E-03 7.600E+00 1.344E-03 4.633E-04
ETOT 5 -72.529226438422 -1.316E-04 1.725E-02 2.439E+00 3.625E-04 1.007E-04
ETOT 6 -72.527527763016 1.699E-03 6.751E-04 2.212E-02 4.282E-04 5.290E-04
ETOT 7 -72.527549064709 -2.130E-05 8.692E-04 1.243E-02 3.832E-05 5.673E-04
ETOT 8 -72.527542202646 6.862E-06 5.449E-05 2.343E-03 2.021E-05 5.471E-04
ETOT 9 -72.527541624984 5.777E-07 1.217E-04 8.558E-05 2.139E-05 5.257E-04
ETOT 10 -72.527541638162 -1.318E-08 9.788E-06 1.654E-06 4.887E-07 5.262E-04
ETOT 11 -72.527541638300 -1.381E-10 3.368E-05 4.224E-07 2.550E-06 5.287E-04
ETOT 12 -72.527541638078 2.220E-10 3.594E-06 1.946E-08 4.634E-07 5.283E-04
ETOT 13 -72.527541638076 2.103E-12 9.189E-06 8.405E-09 2.522E-07 5.280E-04
ETOT 14 -72.527541638070 5.159E-12 1.325E-06 1.777E-09 5.976E-08 5.281E-04
ETOT 15 -72.527541638071 -7.105E-13 2.521E-06 1.814E-10 3.777E-08 5.281E-04
ETOT 16 -72.527541638070 1.151E-12 4.875E-07 4.259E-12 2.015E-08 5.281E-04
ETOT 17 -72.527541638070 -3.268E-13 8.183E-07 2.639E-13 4.185E-10 5.281E-04
ETOT 18 -72.527541638071 -2.984E-13 1.793E-07 3.075E-15 1.323E-09 5.281E-04
At SCF step 18, etot is converged :
for the second time, diff in etot= 2.984E-13 < toldfe= 1.000E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01909 0.01909 0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase -9.149623443E-03
Expectation value phase 4.473396436E-07
Ionic phase -4.896913530E-01
Total phase -4.988405291E-01
Remapping in [-1,1] -4.988405291E-01
Polarization -1.511399972E-02 (a.u. of charge)/bohr^2
Polarization -8.647439049E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01909 -0.01909 0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.149623443E-03
Expectation value phase -4.473396436E-07
Ionic phase -5.103086470E-01
Total phase -5.011594709E-01
Remapping in [-1,1] -5.011594709E-01
Polarization -1.518425962E-02 (a.u. of charge)/bohr^2
Polarization -8.687638084E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01909 0.01909 -0.01909 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 9.149623443E-03
Expectation value phase -4.473396436E-07
Ionic phase -5.103086470E-01
Total phase -5.011594709E-01
Remapping in [-1,1] -5.011594709E-01
Polarization -1.518425962E-02 (a.u. of charge)/bohr^2
Polarization -8.687638084E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.480155079E-03 0.417088015E-19 0.000000000E+00
Expectation value: -0.234755455E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.267800407E-01 -0.262390623E-01 -0.262390623E-01
Total: -0.262999091E-01 -0.262390623E-01 -0.262390623E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.274719588E-01 0.238635917E-17 0.000000000E+00
Expectation value: -0.134314776E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.153221367E+01 -0.150126172E+01 -0.150126172E+01
Total: -0.150474306E+01 -0.150126172E+01 -0.150126172E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64862011E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.64317406E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.64317406E-04 sigma(2 1)= 0.00000000E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 2.847725557727792
Compensation charge over fine fft grid = 2.847759385840745
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.45439 -0.26204 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000
-0.26204 0.04764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440 0.00000 0.00000
0.00000 0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440 0.00000
-0.00001 0.00000 0.00000 0.00000 -0.80941 0.00000 0.00000 0.07440
0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607 0.00000 0.00000
0.00000 0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607 0.00000
0.00000 0.00000 0.00000 0.00000 0.07440 0.00000 0.00000 -0.00607
Atom # 2
0.76585 -1.69419 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005
-1.69419 3.82822 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010
0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151 0.00000 0.00000
0.00000 0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151 0.00000
-0.00001 0.00001 0.00000 0.00000 -0.34358 0.00000 0.00000 1.69151
0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295 0.00000 0.00000
0.00000 0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295 0.00000
0.00005 -0.00010 0.00000 0.00000 1.69151 0.00000 0.00000 -3.48295
Augmentation waves occupancies Rhoij:
Atom # 1
1.97803 -0.06871 0.00000 0.00000 0.00002 0.00000 0.00000 0.00023
-0.06871 0.36858 0.00000 0.00000 0.00022 0.00000 0.00000 -0.00325
0.00000 0.00000 1.98962 0.00000 0.00000 -0.03398 0.00000 0.00000
0.00000 0.00000 0.00000 1.98962 0.00000 0.00000 -0.03398 0.00000
0.00002 0.00022 0.00000 0.00000 1.98962 0.00000 0.00000 -0.03398
0.00000 0.00000 -0.03398 0.00000 0.00000 0.67275 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03398 0.00000 0.00000 0.67275 0.00000
0.00023 -0.00325 0.00000 0.00000 -0.03398 0.00000 0.00000 0.67286
Atom # 2
2.02008 0.02753 0.00000 0.00000 0.00015 0.00000 0.00000 0.00001
0.02753 0.00061 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000
0.00000 0.00000 2.00033 0.00000 0.00000 0.01804 0.00000 0.00000
0.00000 0.00000 0.00000 2.00033 0.00000 0.00000 0.01804 0.00000
0.00015 0.00003 0.00000 0.00000 2.00033 0.00000 0.00000 0.01804
0.00000 0.00000 0.01804 0.00000 0.00000 0.00018 0.00000 0.00000
0.00000 0.00000 0.00000 0.01804 0.00000 0.00000 0.00018 0.00000
0.00001 0.00000 0.00000 0.00000 0.01804 0.00000 0.00000 0.00018
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.5238E-10; max= 1.7927E-07
-0.0833 -0.1667 0.0000 1 1.06649E-16 kpt; spin; max resid(k); each band:
4.08E-18 1.01E-16 1.23E-18 1.04E-18 1.07E-16 1.91E-18 1.80E-18 1.54E-18
1.18E-17
-0.0833 -0.3333 0.0000 1 1.09654E-16 kpt; spin; max resid(k); each band:
3.33E-18 9.93E-17 8.69E-19 4.57E-19 1.10E-16 3.42E-18 7.95E-19 1.24E-18
2.11E-17
-0.1667 -0.2500 0.0000 1 1.07608E-16 kpt; spin; max resid(k); each band:
3.78E-18 9.87E-17 1.61E-18 1.45E-18 1.08E-16 2.88E-18 2.17E-18 2.32E-18
1.41E-17
-0.0833 -0.2500 0.0833 1 1.08755E-16 kpt; spin; max resid(k); each band:
3.57E-18 9.91E-17 1.86E-18 4.76E-19 1.09E-16 3.12E-18 2.66E-18 7.81E-19
1.58E-17
-0.2500 -0.0833 0.0833 1 1.08719E-16 kpt; spin; max resid(k); each band:
3.57E-18 9.91E-17 1.85E-18 4.79E-19 1.09E-16 3.14E-18 2.63E-18 7.99E-19
1.58E-17
-0.0833 0.5000 0.0000 1 1.18764E-16 kpt; spin; max resid(k); each band:
1.68E-18 1.00E-16 4.40E-19 3.04E-19 1.19E-16 2.27E-18 1.05E-18 3.42E-19
3.86E-17
-0.1667 -0.4167 0.0000 1 1.11695E-16 kpt; spin; max resid(k); each band:
2.83E-18 9.62E-17 1.10E-18 1.21E-18 1.12E-16 5.45E-18 2.31E-18 1.76E-18
2.11E-17
-0.0833 -0.4167 0.0833 1 1.16933E-16 kpt; spin; max resid(k); each band:
2.26E-18 9.68E-17 1.41E-18 4.50E-19 1.17E-16 4.71E-18 2.78E-18 5.86E-19
3.28E-17
-0.2500 -0.3333 0.0000 1 1.10557E-16 kpt; spin; max resid(k); each band:
3.41E-18 9.37E-17 2.01E-18 2.10E-18 1.11E-16 6.58E-18 2.98E-18 2.97E-18
1.87E-17
-0.1667 -0.3333 0.0833 1 1.10990E-16 kpt; spin; max resid(k); each band:
3.14E-18 9.55E-17 2.41E-18 1.08E-18 1.11E-16 5.90E-18 3.45E-18 1.70E-18
3.17E-17
-0.0833 -0.3333 0.1667 1 1.11646E-16 kpt; spin; max resid(k); each band:
2.65E-18 9.60E-17 3.09E-18 5.19E-19 1.12E-16 4.94E-18 4.56E-18 5.88E-19
1.80E-17
-0.3333 -0.1667 0.0833 1 1.10950E-16 kpt; spin; max resid(k); each band:
3.14E-18 9.55E-17 2.40E-18 1.09E-18 1.11E-16 5.91E-18 3.43E-18 1.72E-18
3.15E-17
-0.4167 -0.0833 0.0833 1 1.16902E-16 kpt; spin; max resid(k); each band:
2.26E-18 9.68E-17 1.41E-18 4.53E-19 1.17E-16 4.72E-18 2.77E-18 6.01E-19
3.37E-17
-0.3333 -0.0833 0.1667 1 1.11583E-16 kpt; spin; max resid(k); each band:
2.65E-18 9.60E-17 3.08E-18 5.22E-19 1.12E-16 4.96E-18 4.55E-18 6.03E-19
1.80E-17
-0.0833 0.3333 0.0000 1 1.15350E-16 kpt; spin; max resid(k); each band:
2.89E-18 9.88E-17 9.98E-19 1.45E-19 1.15E-16 3.63E-18 1.56E-18 6.45E-20
2.07E-17
-0.1667 0.4167 0.0000 1 1.18907E-16 kpt; spin; max resid(k); each band:
1.53E-18 9.69E-17 1.90E-18 4.39E-19 1.19E-16 3.69E-18 4.10E-18 6.00E-19
3.00E-17
-0.0833 0.4167 0.0833 1 1.16903E-16 kpt; spin; max resid(k); each band:
2.26E-18 9.68E-17 1.41E-18 4.51E-19 1.17E-16 4.73E-18 2.79E-18 5.90E-19
3.39E-17
-0.2500 0.5000 0.0000 1 1.12832E-16 kpt; spin; max resid(k); each band:
2.21E-18 9.00E-17 2.89E-18 1.55E-18 1.13E-16 8.59E-18 4.55E-18 2.22E-18
4.56E-17
-0.1667 0.5000 0.0833 1 6.49855E-15 kpt; spin; max resid(k); each band:
1.40E-18 9.81E-17 2.51E-18 1.42E-18 1.19E-16 5.09E-18 6.22E-18 1.30E-18
6.50E-15
-0.0833 0.5000 0.1667 1 1.19262E-16 kpt; spin; max resid(k); each band:
1.40E-18 9.81E-17 2.50E-18 1.42E-18 1.19E-16 5.11E-18 6.23E-18 1.30E-18
4.08E-17
-0.3333 -0.4167 0.0000 1 1.09800E-16 kpt; spin; max resid(k); each band:
3.06E-18 7.94E-17 3.28E-18 2.58E-18 1.10E-16 1.35E-17 3.53E-18 3.42E-18
5.35E-17
-0.2500 -0.4167 0.0833 1 1.11762E-16 kpt; spin; max resid(k); each band:
2.69E-18 8.71E-17 3.28E-18 2.68E-18 1.12E-16 1.11E-17 4.12E-18 2.52E-18
5.78E-17
-0.1667 -0.4167 0.1667 1 1.12069E-16 kpt; spin; max resid(k); each band:
2.05E-18 9.06E-17 3.72E-18 2.51E-18 1.12E-16 8.22E-18 5.87E-18 1.46E-18
3.02E-17
-0.0833 -0.4167 0.2500 1 5.88313E-16 kpt; spin; max resid(k); each band:
1.30E-18 8.97E-17 4.66E-18 1.93E-18 1.13E-16 7.01E-18 8.83E-18 1.66E-18
5.88E-16
-0.4167 -0.2500 0.0833 1 1.11703E-16 kpt; spin; max resid(k); each band:
2.69E-18 8.70E-17 3.27E-18 2.69E-18 1.12E-16 1.11E-17 4.11E-18 2.53E-18
2.83E-17
0.5000 -0.1667 0.0833 1 3.87876E-15 kpt; spin; max resid(k); each band:
1.40E-18 9.80E-17 2.50E-18 1.42E-18 1.19E-16 5.10E-18 6.20E-18 1.31E-18
3.88E-15
-0.4167 -0.1667 0.1667 1 1.11987E-16 kpt; spin; max resid(k); each band:
2.05E-18 9.06E-17 3.71E-18 2.52E-18 1.12E-16 8.23E-18 5.86E-18 1.48E-18
3.12E-17
-0.4167 -0.0833 0.2500 1 4.10606E-15 kpt; spin; max resid(k); each band:
1.30E-18 8.97E-17 4.65E-18 1.93E-18 1.12E-16 7.03E-18 8.82E-18 1.68E-18
4.11E-15
-0.0833 0.1667 0.0000 1 1.10781E-16 kpt; spin; max resid(k); each band:
3.90E-18 1.00E-16 1.42E-18 4.76E-19 1.11E-16 2.41E-18 2.03E-18 6.99E-19
1.30E-17
-0.1667 0.2500 0.0000 1 1.10155E-16 kpt; spin; max resid(k); each band:
3.18E-18 9.87E-17 2.39E-18 1.31E-19 1.10E-16 3.67E-18 3.43E-18 4.88E-20
2.71E-17
-0.0833 0.2500 0.0833 1 1.08680E-16 kpt; spin; max resid(k); each band:
3.57E-18 9.91E-17 1.85E-18 4.77E-19 1.09E-16 3.16E-18 2.63E-18 7.91E-19
1.59E-17
-0.2500 0.3333 0.0000 1 1.12472E-16 kpt; spin; max resid(k); each band:
2.02E-18 9.38E-17 3.90E-18 5.71E-19 1.12E-16 6.14E-18 6.14E-18 7.74E-19
2.87E-17
-0.1667 0.3333 0.0833 1 1.11587E-16 kpt; spin; max resid(k); each band:
2.65E-18 9.59E-17 3.08E-18 5.20E-19 1.12E-16 4.97E-18 4.55E-18 5.99E-19
1.77E-17
-0.0833 0.3333 0.1667 1 1.10913E-16 kpt; spin; max resid(k); each band:
3.14E-18 9.55E-17 2.40E-18 1.08E-18 1.11E-16 5.95E-18 3.43E-18 1.71E-18
1.64E-17
-0.3333 0.4167 0.0000 1 1.62121E-08 kpt; spin; max resid(k); each band:
8.09E-19 8.51E-17 4.94E-18 1.77E-18 1.13E-16 9.99E-18 7.26E-18 2.46E-18
1.62E-08
-0.2500 0.4167 0.0833 1 7.27138E-16 kpt; spin; max resid(k); each band:
1.30E-18 8.97E-17 4.65E-18 1.93E-18 1.13E-16 7.04E-18 8.83E-18 1.67E-18
7.27E-16
-0.1667 0.4167 0.1667 1 1.12039E-16 kpt; spin; max resid(k); each band:
2.05E-18 9.06E-17 3.71E-18 2.51E-18 1.12E-16 8.26E-18 5.87E-18 1.46E-18
4.27E-17
-0.0833 0.4167 0.2500 1 1.11715E-16 kpt; spin; max resid(k); each band:
2.69E-18 8.70E-17 3.27E-18 2.68E-18 1.12E-16 1.11E-17 4.11E-18 2.51E-18
3.50E-17
-0.4167 0.5000 0.0000 1 1.14743E-12 kpt; spin; max resid(k); each band:
2.43E-18 4.29E-17 1.18E-17 2.88E-18 9.68E-17 1.92E-17 3.79E-18 3.70E-18
1.15E-12
-0.3333 0.5000 0.0833 1 3.72018E-10 kpt; spin; max resid(k); each band:
1.74E-18 7.59E-17 7.87E-18 3.32E-18 1.10E-16 1.62E-17 3.95E-18 2.95E-18
3.72E-10
-0.2500 0.5000 0.1667 1 1.79271E-07 kpt; spin; max resid(k); each band:
1.01E-18 8.55E-17 6.11E-18 4.69E-18 1.09E-16 1.14E-17 8.46E-18 1.59E-18
1.79E-07
-0.1667 0.5000 0.2500 1 4.76751E-08 kpt; spin; max resid(k); each band:
1.00E-18 8.55E-17 6.09E-18 4.69E-18 1.09E-16 1.17E-17 8.55E-18 1.59E-18
4.77E-08
-0.0833 0.5000 0.3333 1 6.56648E-10 kpt; spin; max resid(k); each band:
1.74E-18 7.59E-17 7.86E-18 3.32E-18 1.10E-16 1.63E-17 3.94E-18 2.95E-18
6.57E-10
0.5000 -0.3333 0.0833 1 1.69965E-09 kpt; spin; max resid(k); each band:
1.74E-18 7.59E-17 7.87E-18 3.32E-18 1.09E-16 1.63E-17 3.95E-18 2.96E-18
1.70E-09
0.5000 -0.2500 0.1667 1 1.23431E-07 kpt; spin; max resid(k); each band:
1.00E-18 8.55E-17 6.09E-18 4.70E-18 1.09E-16 1.16E-17 8.56E-18 1.61E-18
1.23E-07
-0.0833 0.0000 0.0000 1 1.03723E-16 kpt; spin; max resid(k); each band:
4.24E-18 1.04E-16 1.02E-18 1.01E-18 9.73E-17 1.84E-18 1.49E-18 1.51E-18
9.20E-18
-0.0833 0.0833 0.0833 1 1.06580E-16 kpt; spin; max resid(k); each band:
4.08E-18 1.01E-16 1.22E-18 1.04E-18 1.07E-16 1.93E-18 1.78E-18 1.53E-18
1.18E-17
-0.0833 0.1667 0.1667 1 1.07505E-16 kpt; spin; max resid(k); each band:
3.78E-18 9.86E-17 1.61E-18 1.45E-18 1.08E-16 2.93E-18 2.17E-18 2.31E-18
1.31E-17
-0.0833 0.2500 0.2500 1 1.10449E-16 kpt; spin; max resid(k); each band:
3.41E-18 9.36E-17 2.01E-18 2.10E-18 1.10E-16 6.64E-18 2.97E-18 2.96E-18
2.24E-17
-0.0833 0.3333 0.3333 1 1.09721E-16 kpt; spin; max resid(k); each band:
3.06E-18 7.94E-17 3.28E-18 2.58E-18 1.10E-16 1.35E-17 3.52E-18 3.41E-18
5.37E-17
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.001145405218 -0.001145405218 -0.001145405218
0.500000000004 0.499999999996 0.499999999996
rms dE/dt= 2.2073E-03; max dE/dt= 8.9289E-04; dE/dt below (all hartree)
1 0.000000000000 -0.003717515239 -0.003717515239
2 0.000000000000 0.000892892734 0.000892892734
cartesian coordinates (angstrom) at end:
1 -0.00529177210800 0.00000000000000 0.00000000000000
2 2.30999999998138 2.31000000000000 2.31000000000000
cartesian forces (hartree/bohr) at end:
1 0.00052807853504 0.00000000000000 0.00000000000000
2 -0.00052807853504 0.00000000000000 0.00000000000000
frms,max,avg= 3.0488628E-04 5.2807854E-04 3.235E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.02715488832443 0.00000000000000 0.00000000000000
2 -0.02715488832443 0.00000000000000 0.00000000000000
frms,max,avg= 1.5677882E-02 2.7154888E-02 1.664E-02 0.000E+00 0.000E+00 e/A
length scales= 8.730534697470 8.730534697470 8.730534697470 bohr
= 4.620000000000 4.620000000000 4.620000000000 angstroms
prteigrs : about to open file NaF_PAW.o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.03165 Average Vxc (hartree)= -0.36444
Eigenvalues (hartree) for nkpt= 63 k points:
kpt# 1, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-1.73213 -0.73457 -0.72009 -0.72000 -0.70517 -0.04759 -0.03379 -0.03368
0.22215
kpt# 2, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-1.73187 -0.74440 -0.72037 -0.72022 -0.69295 -0.07532 -0.03904 -0.03858
0.29033
kpt# 3, nband= 9, wtk= 0.01852, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-1.73197 -0.73835 -0.72055 -0.72049 -0.69982 -0.06159 -0.03766 -0.03735
0.26076
kpt# 4, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-1.73191 -0.74153 -0.72084 -0.72011 -0.69610 -0.06797 -0.04049 -0.03733
0.27686
kpt# 5, nband= 9, wtk= 0.01852, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-1.73191 -0.74153 -0.72084 -0.72011 -0.69610 -0.06797 -0.04049 -0.03733
0.27686
kpt# 6, nband= 9, wtk= 0.01852, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-1.73169 -0.74888 -0.72054 -0.72039 -0.68683 -0.09042 -0.04301 -0.04124
0.35634
kpt# 7, nband= 9, wtk= 0.01852, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-1.73173 -0.74404 -0.72095 -0.72076 -0.69220 -0.08015 -0.04516 -0.04143
0.33159
kpt# 8, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-1.73169 -0.74644 -0.72113 -0.72048 -0.68927 -0.08496 -0.04641 -0.04149
0.34975
kpt# 9, nband= 9, wtk= 0.01852, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-1.73179 -0.73814 -0.72113 -0.72108 -0.69887 -0.07222 -0.04223 -0.04123
0.30888
kpt# 10, nband= 9, wtk= 0.01852, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-1.73175 -0.74117 -0.72145 -0.72075 -0.69523 -0.07512 -0.04561 -0.04144
0.32165
kpt# 11, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-1.73169 -0.74360 -0.72206 -0.72051 -0.69180 -0.07806 -0.05137 -0.04162
0.34465
kpt# 12, nband= 9, wtk= 0.01852, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-1.73175 -0.74117 -0.72145 -0.72075 -0.69523 -0.07512 -0.04561 -0.04144
0.32165
kpt# 13, nband= 9, wtk= 0.01852, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
-1.73169 -0.74644 -0.72113 -0.72048 -0.68927 -0.08496 -0.04641 -0.04149
0.34974
kpt# 14, nband= 9, wtk= 0.01852, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-1.73169 -0.74360 -0.72206 -0.72051 -0.69180 -0.07806 -0.05137 -0.04162
0.34465
kpt# 15, nband= 9, wtk= 0.01852, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-1.73178 -0.74675 -0.72064 -0.72013 -0.68979 -0.08259 -0.04169 -0.03921
0.31552
kpt# 16, nband= 9, wtk= 0.01852, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-1.73165 -0.74624 -0.72154 -0.72051 -0.68902 -0.08550 -0.04964 -0.04205
0.37246
kpt# 17, nband= 9, wtk= 0.01852, kpt= -0.0833 0.4167 0.0833 (reduced coord)
-1.73169 -0.74644 -0.72113 -0.72048 -0.68927 -0.08496 -0.04641 -0.04149
0.34974
kpt# 18, nband= 9, wtk= 0.01852, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-1.73162 -0.74069 -0.72227 -0.72111 -0.69456 -0.07893 -0.05311 -0.04375
0.37940
kpt# 19, nband= 9, wtk= 0.01852, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-1.73161 -0.74343 -0.72205 -0.72102 -0.69149 -0.08128 -0.05346 -0.04390
0.38824
kpt# 20, nband= 9, wtk= 0.01852, kpt= -0.0833 0.5000 0.1667 (reduced coord)
-1.73161 -0.74343 -0.72205 -0.72102 -0.69149 -0.08128 -0.05346 -0.04390
0.38823
kpt# 21, nband= 9, wtk= 0.01852, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-1.73163 -0.73406 -0.72193 -0.72156 -0.70235 -0.07759 -0.04622 -0.04442
0.36282
kpt# 22, nband= 9, wtk= 0.01852, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-1.73162 -0.73742 -0.72226 -0.72165 -0.69795 -0.07698 -0.05064 -0.04532
0.37277
kpt# 23, nband= 9, wtk= 0.01852, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-1.73160 -0.74016 -0.72268 -0.72161 -0.69419 -0.07571 -0.05669 -0.04610
0.38923
kpt# 24, nband= 9, wtk= 0.01852, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-1.73157 -0.73990 -0.72342 -0.72131 -0.69403 -0.07339 -0.06229 -0.04532
0.40798
kpt# 25, nband= 9, wtk= 0.01852, kpt= -0.4167 -0.2500 0.0833 (reduced coord)
-1.73162 -0.73742 -0.72226 -0.72165 -0.69795 -0.07698 -0.05064 -0.04532
0.37277
kpt# 26, nband= 9, wtk= 0.01852, kpt= 0.5000 -0.1667 0.0833 (reduced coord)
-1.73161 -0.74343 -0.72205 -0.72102 -0.69149 -0.08128 -0.05346 -0.04390
0.38824
kpt# 27, nband= 9, wtk= 0.01852, kpt= -0.4167 -0.1667 0.1667 (reduced coord)
-1.73160 -0.74016 -0.72268 -0.72161 -0.69419 -0.07571 -0.05669 -0.04610
0.38923
kpt# 28, nband= 9, wtk= 0.01852, kpt= -0.4167 -0.0833 0.2500 (reduced coord)
-1.73157 -0.73990 -0.72342 -0.72131 -0.69403 -0.07339 -0.06229 -0.04532
0.40798
kpt# 29, nband= 9, wtk= 0.01852, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-1.73205 -0.73856 -0.72034 -0.71984 -0.70046 -0.05700 -0.03620 -0.03441
0.24199
kpt# 30, nband= 9, wtk= 0.01852, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-1.73181 -0.74403 -0.72140 -0.72005 -0.69247 -0.07503 -0.04556 -0.03859
0.30603
kpt# 31, nband= 9, wtk= 0.01852, kpt= -0.0833 0.2500 0.0833 (reduced coord)
-1.73191 -0.74153 -0.72084 -0.72011 -0.69610 -0.06797 -0.04049 -0.03733
0.27685
kpt# 32, nband= 9, wtk= 0.01852, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-1.73163 -0.74321 -0.72279 -0.72059 -0.69140 -0.07768 -0.05772 -0.04248
0.37463
kpt# 33, nband= 9, wtk= 0.01852, kpt= -0.1667 0.3333 0.0833 (reduced coord)
-1.73169 -0.74360 -0.72206 -0.72051 -0.69180 -0.07806 -0.05137 -0.04162
0.34465
kpt# 34, nband= 9, wtk= 0.01852, kpt= -0.0833 0.3333 0.1667 (reduced coord)
-1.73175 -0.74117 -0.72145 -0.72075 -0.69523 -0.07512 -0.04561 -0.04144
0.32165
kpt# 35, nband= 9, wtk= 0.01852, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-1.73155 -0.73653 -0.72405 -0.72132 -0.69742 -0.07362 -0.06121 -0.04504
0.42387
kpt# 36, nband= 9, wtk= 0.01852, kpt= -0.2500 0.4167 0.0833 (reduced coord)
-1.73157 -0.73990 -0.72342 -0.72131 -0.69403 -0.07339 -0.06229 -0.04532
0.40798
kpt# 37, nband= 9, wtk= 0.01852, kpt= -0.1667 0.4167 0.1667 (reduced coord)
-1.73160 -0.74016 -0.72268 -0.72161 -0.69419 -0.07571 -0.05669 -0.04610
0.38923
kpt# 38, nband= 9, wtk= 0.01852, kpt= -0.0833 0.4167 0.2500 (reduced coord)
-1.73162 -0.73742 -0.72226 -0.72165 -0.69795 -0.07698 -0.05064 -0.04532
0.37276
kpt# 39, nband= 9, wtk= 0.01852, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-1.73154 -0.72792 -0.72350 -0.72183 -0.70732 -0.07920 -0.04858 -0.04619
0.41980
kpt# 40, nband= 9, wtk= 0.01852, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-1.73154 -0.73226 -0.72421 -0.72209 -0.70138 -0.07585 -0.05435 -0.04763
0.42547
kpt# 41, nband= 9, wtk= 0.01852, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-1.73154 -0.73584 -0.72370 -0.72276 -0.69701 -0.07019 -0.06126 -0.05021
0.43157
kpt# 42, nband= 9, wtk= 0.01852, kpt= -0.1667 0.5000 0.2500 (reduced coord)
-1.73154 -0.73584 -0.72370 -0.72276 -0.69701 -0.07019 -0.06126 -0.05021
0.43157
kpt# 43, nband= 9, wtk= 0.01852, kpt= -0.0833 0.5000 0.3333 (reduced coord)
-1.73154 -0.73226 -0.72421 -0.72209 -0.70138 -0.07585 -0.05435 -0.04763
0.42547
kpt# 44, nband= 9, wtk= 0.01852, kpt= 0.5000 -0.3333 0.0833 (reduced coord)
-1.73154 -0.73226 -0.72421 -0.72209 -0.70138 -0.07585 -0.05435 -0.04763
0.42547
kpt# 45, nband= 9, wtk= 0.01852, kpt= 0.5000 -0.2500 0.1667 (reduced coord)
-1.73154 -0.73584 -0.72370 -0.72276 -0.69701 -0.07019 -0.06126 -0.05021
0.43158
kpt# 46, nband= 9, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-1.73223 -0.72866 -0.71983 -0.71983 -0.71214 -0.03646 -0.03165 -0.03165
0.19939
kpt# 47, nband= 9, wtk= 0.00926, kpt= -0.0833 0.0833 0.0833 (reduced coord)
-1.73213 -0.73457 -0.72009 -0.72000 -0.70517 -0.04759 -0.03379 -0.03368
0.22215
kpt# 48, nband= 9, wtk= 0.00926, kpt= -0.0833 0.1667 0.1667 (reduced coord)
-1.73197 -0.73835 -0.72055 -0.72049 -0.69982 -0.06159 -0.03766 -0.03735
0.26076
kpt# 49, nband= 9, wtk= 0.00926, kpt= -0.0833 0.2500 0.2500 (reduced coord)
-1.73179 -0.73814 -0.72113 -0.72108 -0.69887 -0.07222 -0.04223 -0.04123
0.30888
kpt# 50, nband= 9, wtk= 0.00926, kpt= -0.0833 0.3333 0.3333 (reduced coord)
-1.73163 -0.73406 -0.72193 -0.72156 -0.70235 -0.07759 -0.04622 -0.04442
0.36282
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.6926E-03 el/bohr^3 at reduced coord. 0.2600 0.2400 0.2400
, next min= 2.6926E-03 el/bohr^3 at reduced coord. 0.7600 0.7400 0.7400
,Max el dens= 3.3909E+00 el/bohr^3 at reduced coord. 0.0200 0.9800 0.9800
, next max= 3.3907E+00 el/bohr^3 at reduced coord. 0.9800 0.0200 0.9800
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.73856450548001E+01
Hartree energy = 2.32005658238091E+01
XC energy = -1.13466376309816E+01
Ewald energy = -4.19984029414474E+01
PspCore energy = 8.20417321746206E-01
Loc. psp. energy= -8.04304817553431E+01
Spherical terms = 9.84135250093977E+00
>>>>>>>>> Etotal= -7.25275416264770E+01
"Double-counting" decomposition of free energy:
Band energy = -9.55317455728152E+00
Ewald energy = -4.19984029414474E+01
PspCore energy = 8.20417321746206E-01
Dble-C XC-energy= -1.96412553006016E+01
Spherical terms = -2.15512616048624E+00
>>>> Etotal (DC)= -7.25275416380706E+01
>Total energy in eV = -1.97357482203782E+03
>Total DC energy in eV = -1.97357482235330E+03
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64862011E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.64317406E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.64317406E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8397E+00 GPa]
- sigma(1 1)= 4.85040720E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.83438435E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.83438435E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.7305346975E+00 8.7305346975E+00 8.7305346975E+00 Bohr
amu 2.29897680E+01 1.89984032E+01
berryopt -1
ecut 4.00000000E+01 Hartree
etotal1 -7.2527545846E+01
etotal2 -7.2527541638E+01
etotal3 -7.2527541638E+01
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 -5.2805663723E-04 0.0000000000E+00 0.0000000000E+00
5.2805663723E-04 0.0000000000E+00 0.0000000000E+00
fcart3 5.2807853504E-04 -2.7105054312E-20 2.7105054312E-20
-5.2807853504E-04 2.7105054312E-20 -2.7105054312E-20
ixc 7
jdtset 1 2 3
kpt1 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt2 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-2.50000000E-01 -8.33333333E-02 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
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-8.33333333E-02 4.16666667E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
5.00000000E-01 -1.66666667E-01 8.33333333E-02
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-8.33333333E-02 2.50000000E-01 8.33333333E-02
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 8.33333333E-02
-8.33333333E-02 3.33333333E-01 1.66666667E-01
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-1.66666667E-01 4.16666667E-01 1.66666667E-01
-8.33333333E-02 4.16666667E-01 2.50000000E-01
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 5.00000000E-01 2.50000000E-01
-8.33333333E-02 5.00000000E-01 3.33333333E-01
5.00000000E-01 -3.33333333E-01 8.33333333E-02
5.00000000E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-8.33333333E-02 1.66666667E-01 1.66666667E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
-8.33333333E-02 3.33333333E-01 3.33333333E-01
outvar1 : prtvol=0, do not print more k-points.
kpt3 -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
-2.50000000E-01 -8.33333333E-02 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
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-8.33333333E-02 4.16666667E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
5.00000000E-01 -1.66666667E-01 8.33333333E-02
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-8.33333333E-02 2.50000000E-01 8.33333333E-02
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 8.33333333E-02
-8.33333333E-02 3.33333333E-01 1.66666667E-01
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-1.66666667E-01 4.16666667E-01 1.66666667E-01
-8.33333333E-02 4.16666667E-01 2.50000000E-01
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 5.00000000E-01 2.50000000E-01
-8.33333333E-02 5.00000000E-01 3.33333333E-01
5.00000000E-01 -3.33333333E-01 8.33333333E-02
5.00000000E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-8.33333333E-02 1.66666667E-01 1.66666667E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
-8.33333333E-02 3.33333333E-01 3.33333333E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 5.23832082E+01
kptopt 1
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem1 28
P mkmem2 63
P mkmem3 63
natom 2
nband1 9
nband2 9
nband3 9
ndtset 3
ngfft 36 36 36
ngfftdg 50 50 50
nkpt1 28
nkpt2 63
nkpt3 63
nstep 100
nsym1 48
nsym2 8
nsym3 8
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
pawecutdg 8.00000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 225
spgroup2 0
spgroup3 0
strten1 1.6435764158E-04 1.6435764158E-04 1.6435764158E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.6486257293E-04 1.6431795412E-04 1.6431795412E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 1.6486201145E-04 1.6431740575E-04 1.6431740575E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1
symafm3 1 1 1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symrel2 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
symrel3 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
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-12 Hartree
typat 1 2
useylm 1
wtk1 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk2 0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.00926 0.00926 0.00926
0.00926 0.00926
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.00926 0.00926 0.00926
0.00926 0.00926
outvar1 : prtvol=0, do not print more k-points.
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.3100000000E+00 2.3100000000E+00 2.3100000000E+00
xangst2 5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
2.3100000000E+00 2.3100000000E+00 2.3100000000E+00
xangst3 -5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
2.3100000000E+00 2.3100000000E+00 2.3100000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3652673487E+00 4.3652673487E+00 4.3652673487E+00
xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
4.3652673487E+00 4.3652673487E+00 4.3652673487E+00
xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
4.3652673487E+00 4.3652673487E+00 4.3652673487E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred2 -1.1454052182E-03 1.1454052182E-03 1.1454052182E-03
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred3 1.1454052182E-03 -1.1454052182E-03 -1.1454052182E-03
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 11.00000 9.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
-
- Proc. 0 individual time (sec): cpu= 705.7 wall= 705.7
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 705.7 wall= 705.7
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